----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:51:04]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.176594020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.176594020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.133201700000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 Br 0.00000000000000 0.50000000000000 0.65231769374352 79.904 4 Br 0.50000000000000 0.00000000000000 0.34768230625648 79.904 *5 Sr 0.50000000000000 0.00000000000000 0.81201821572487 87.620 6 Sr 0.00000000000000 0.50000000000000 0.18798178427513 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.176594020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.176594020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.133201700000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 Br 0.00000000000000 0.50000000000000 0.65231769374352 79.904 > 3 4 Br 0.50000000000000 0.00000000000000 0.34768230625648 79.904 > 4 *5 Sr 0.50000000000000 0.00000000000000 0.81201821572487 87.620 > 5 6 Sr 0.00000000000000 0.50000000000000 0.18798178427513 87.620 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.529782059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.529782059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.266403400000000 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 Br 0.00000000000000 0.16666666666667 0.32615884687176 79.904 > 3 38 Br 0.33333333333333 0.16666666666667 0.32615884687176 79.904 > 3 39 Br 0.66666666666667 0.16666666666667 0.32615884687176 79.904 > 3 40 Br 0.00000000000000 0.50000000000000 0.32615884687176 79.904 > 3 41 Br 0.33333333333333 0.50000000000000 0.32615884687176 79.904 > 3 42 Br 0.66666666666667 0.50000000000000 0.32615884687176 79.904 > 3 43 Br 0.00000000000000 0.83333333333333 0.32615884687176 79.904 > 3 44 Br 0.33333333333333 0.83333333333333 0.32615884687176 79.904 > 3 45 Br 0.66666666666667 0.83333333333333 0.32615884687176 79.904 > 3 46 Br 0.00000000000000 0.16666666666667 0.82615884687176 79.904 > 3 47 Br 0.33333333333333 0.16666666666667 0.82615884687176 79.904 > 3 48 Br 0.66666666666667 0.16666666666667 0.82615884687176 79.904 > 3 49 Br 0.00000000000000 0.50000000000000 0.82615884687176 79.904 > 3 50 Br 0.33333333333333 0.50000000000000 0.82615884687176 79.904 > 3 51 Br 0.66666666666667 0.50000000000000 0.82615884687176 79.904 > 3 52 Br 0.00000000000000 0.83333333333333 0.82615884687176 79.904 > 3 53 Br 0.33333333333333 0.83333333333333 0.82615884687176 79.904 > 3 54 Br 0.66666666666667 0.83333333333333 0.82615884687176 79.904 > 3 55 Br 0.16666666666667 0.00000000000000 0.17384115312824 79.904 > 4 56 Br 0.50000000000000 0.00000000000000 0.17384115312824 79.904 > 4 57 Br 0.83333333333333 0.00000000000000 0.17384115312824 79.904 > 4 58 Br 0.16666666666667 0.33333333333333 0.17384115312824 79.904 > 4 59 Br 0.50000000000000 0.33333333333333 0.17384115312824 79.904 > 4 60 Br 0.83333333333333 0.33333333333333 0.17384115312824 79.904 > 4 61 Br 0.16666666666667 0.66666666666667 0.17384115312824 79.904 > 4 62 Br 0.50000000000000 0.66666666666667 0.17384115312824 79.904 > 4 63 Br 0.83333333333333 0.66666666666667 0.17384115312824 79.904 > 4 64 Br 0.16666666666667 0.00000000000000 0.67384115312824 79.904 > 4 65 Br 0.50000000000000 0.00000000000000 0.67384115312824 79.904 > 4 66 Br 0.83333333333333 0.00000000000000 0.67384115312824 79.904 > 4 67 Br 0.16666666666667 0.33333333333333 0.67384115312824 79.904 > 4 68 Br 0.50000000000000 0.33333333333333 0.67384115312824 79.904 > 4 69 Br 0.83333333333333 0.33333333333333 0.67384115312824 79.904 > 4 70 Br 0.16666666666667 0.66666666666667 0.67384115312824 79.904 > 4 71 Br 0.50000000000000 0.66666666666667 0.67384115312824 79.904 > 4 72 Br 0.83333333333333 0.66666666666667 0.67384115312824 79.904 > 4 *73 Sr 0.16666666666667 0.00000000000000 0.40600910786243 87.620 > 5 74 Sr 0.50000000000000 0.00000000000000 0.40600910786243 87.620 > 5 75 Sr 0.83333333333333 0.00000000000000 0.40600910786243 87.620 > 5 76 Sr 0.16666666666667 0.33333333333333 0.40600910786243 87.620 > 5 77 Sr 0.50000000000000 0.33333333333333 0.40600910786243 87.620 > 5 78 Sr 0.83333333333333 0.33333333333333 0.40600910786243 87.620 > 5 79 Sr 0.16666666666667 0.66666666666667 0.40600910786243 87.620 > 5 80 Sr 0.50000000000000 0.66666666666667 0.40600910786243 87.620 > 5 81 Sr 0.83333333333333 0.66666666666667 0.40600910786243 87.620 > 5 82 Sr 0.16666666666667 0.00000000000000 0.90600910786243 87.620 > 5 83 Sr 0.50000000000000 0.00000000000000 0.90600910786243 87.620 > 5 84 Sr 0.83333333333333 0.00000000000000 0.90600910786243 87.620 > 5 85 Sr 0.16666666666667 0.33333333333333 0.90600910786243 87.620 > 5 86 Sr 0.50000000000000 0.33333333333333 0.90600910786243 87.620 > 5 87 Sr 0.83333333333333 0.33333333333333 0.90600910786243 87.620 > 5 88 Sr 0.16666666666667 0.66666666666667 0.90600910786243 87.620 > 5 89 Sr 0.50000000000000 0.66666666666667 0.90600910786243 87.620 > 5 90 Sr 0.83333333333333 0.66666666666667 0.90600910786243 87.620 > 5 91 Sr 0.00000000000000 0.16666666666667 0.09399089213757 87.620 > 6 92 Sr 0.33333333333333 0.16666666666667 0.09399089213757 87.620 > 6 93 Sr 0.66666666666667 0.16666666666667 0.09399089213757 87.620 > 6 94 Sr 0.00000000000000 0.50000000000000 0.09399089213757 87.620 > 6 95 Sr 0.33333333333333 0.50000000000000 0.09399089213757 87.620 > 6 96 Sr 0.66666666666667 0.50000000000000 0.09399089213757 87.620 > 6 97 Sr 0.00000000000000 0.83333333333333 0.09399089213757 87.620 > 6 98 Sr 0.33333333333333 0.83333333333333 0.09399089213757 87.620 > 6 99 Sr 0.66666666666667 0.83333333333333 0.09399089213757 87.620 > 6 100 Sr 0.00000000000000 0.16666666666667 0.59399089213757 87.620 > 6 101 Sr 0.33333333333333 0.16666666666667 0.59399089213757 87.620 > 6 102 Sr 0.66666666666667 0.16666666666667 0.59399089213757 87.620 > 6 103 Sr 0.00000000000000 0.50000000000000 0.59399089213757 87.620 > 6 104 Sr 0.33333333333333 0.50000000000000 0.59399089213757 87.620 > 6 105 Sr 0.66666666666667 0.50000000000000 0.59399089213757 87.620 > 6 106 Sr 0.00000000000000 0.83333333333333 0.59399089213757 87.620 > 6 107 Sr 0.33333333333333 0.83333333333333 0.59399089213757 87.620 > 6 108 Sr 0.66666666666667 0.83333333333333 0.59399089213757 87.620 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1206498 0.0000000 0.0000000 0.0000000 4.1206498 0.0000000 0.0000000 0.0000000 4.1780532 -------------------------- Born effective charges -------------------------- 1 H -0.9843858 0.0000000 0.0000000 0.0000000 -0.9843858 0.0000000 0.0000000 0.0000000 -0.9623271 2 H -0.9843858 0.0000000 0.0000000 0.0000000 -0.9843858 0.0000000 0.0000000 0.0000000 -0.9623271 3 Br -1.3091922 0.0000000 0.0000000 0.0000000 -1.3091922 0.0000000 0.0000000 0.0000000 -1.3028276 4 Br -1.3091922 0.0000000 0.0000000 0.0000000 -1.3091922 0.0000000 0.0000000 0.0000000 -1.3028276 5 Sr 2.2935779 0.0000000 0.0000000 0.0000000 2.2935779 0.0000000 0.0000000 0.0000000 2.2651547 6 Sr 2.2935779 0.0000000 0.0000000 0.0000000 2.2935779 0.0000000 0.0000000 0.0000000 2.2651547 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.139 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:51:08]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.176594020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.176594020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.133201700000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Br 0.00000000000000 0.50000000000000 0.65231769374352 79.904 4 Br 0.50000000000000 0.00000000000000 0.34768230625648 79.904 5 Sr 0.50000000000000 0.00000000000000 0.81201821572487 87.620 6 Sr 0.00000000000000 0.50000000000000 0.18798178427513 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.529782059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.529782059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.266403400000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Br 0.00000000000000 0.16666666666667 0.32615884687176 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.32615884687176 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.32615884687176 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.32615884687176 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.32615884687176 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.32615884687176 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.32615884687176 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.32615884687176 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.32615884687176 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.82615884687176 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.82615884687176 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.82615884687176 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.82615884687176 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.82615884687176 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.82615884687176 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.82615884687176 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.82615884687176 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.82615884687176 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.17384115312824 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.17384115312824 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.17384115312824 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.17384115312824 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.17384115312824 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.17384115312824 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.17384115312824 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.17384115312824 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.17384115312824 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.67384115312824 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.67384115312824 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.67384115312824 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.67384115312824 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.67384115312824 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.67384115312824 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.67384115312824 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.67384115312824 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.67384115312824 79.904 > 55 73 Sr 0.16666666666667 0.00000000000000 0.40600910786243 87.620 > 73 74 Sr 0.50000000000000 0.00000000000000 0.40600910786243 87.620 > 73 75 Sr 0.83333333333333 0.00000000000000 0.40600910786243 87.620 > 73 76 Sr 0.16666666666667 0.33333333333333 0.40600910786243 87.620 > 73 77 Sr 0.50000000000000 0.33333333333333 0.40600910786243 87.620 > 73 78 Sr 0.83333333333333 0.33333333333333 0.40600910786243 87.620 > 73 79 Sr 0.16666666666667 0.66666666666667 0.40600910786243 87.620 > 73 80 Sr 0.50000000000000 0.66666666666667 0.40600910786243 87.620 > 73 81 Sr 0.83333333333333 0.66666666666667 0.40600910786243 87.620 > 73 82 Sr 0.16666666666667 0.00000000000000 0.90600910786243 87.620 > 73 83 Sr 0.50000000000000 0.00000000000000 0.90600910786243 87.620 > 73 84 Sr 0.83333333333333 0.00000000000000 0.90600910786243 87.620 > 73 85 Sr 0.16666666666667 0.33333333333333 0.90600910786243 87.620 > 73 86 Sr 0.50000000000000 0.33333333333333 0.90600910786243 87.620 > 73 87 Sr 0.83333333333333 0.33333333333333 0.90600910786243 87.620 > 73 88 Sr 0.16666666666667 0.66666666666667 0.90600910786243 87.620 > 73 89 Sr 0.50000000000000 0.66666666666667 0.90600910786243 87.620 > 73 90 Sr 0.83333333333333 0.66666666666667 0.90600910786243 87.620 > 73 91 Sr 0.00000000000000 0.16666666666667 0.09399089213757 87.620 > 91 92 Sr 0.33333333333333 0.16666666666667 0.09399089213757 87.620 > 91 93 Sr 0.66666666666667 0.16666666666667 0.09399089213757 87.620 > 91 94 Sr 0.00000000000000 0.50000000000000 0.09399089213757 87.620 > 91 95 Sr 0.33333333333333 0.50000000000000 0.09399089213757 87.620 > 91 96 Sr 0.66666666666667 0.50000000000000 0.09399089213757 87.620 > 91 97 Sr 0.00000000000000 0.83333333333333 0.09399089213757 87.620 > 91 98 Sr 0.33333333333333 0.83333333333333 0.09399089213757 87.620 > 91 99 Sr 0.66666666666667 0.83333333333333 0.09399089213757 87.620 > 91 100 Sr 0.00000000000000 0.16666666666667 0.59399089213757 87.620 > 91 101 Sr 0.33333333333333 0.16666666666667 0.59399089213757 87.620 > 91 102 Sr 0.66666666666667 0.16666666666667 0.59399089213757 87.620 > 91 103 Sr 0.00000000000000 0.50000000000000 0.59399089213757 87.620 > 91 104 Sr 0.33333333333333 0.50000000000000 0.59399089213757 87.620 > 91 105 Sr 0.66666666666667 0.50000000000000 0.59399089213757 87.620 > 91 106 Sr 0.00000000000000 0.83333333333333 0.59399089213757 87.620 > 91 107 Sr 0.33333333333333 0.83333333333333 0.59399089213757 87.620 > 91 108 Sr 0.66666666666667 0.83333333333333 0.59399089213757 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1206498 0.0000000 0.0000000 0.0000000 4.1206498 0.0000000 0.0000000 0.0000000 4.1780532 -------------------------- Born effective charges -------------------------- 1 H -0.9843858 0.0000000 0.0000000 0.0000000 -0.9843858 0.0000000 0.0000000 0.0000000 -0.9623271 2 H -0.9843858 0.0000000 0.0000000 0.0000000 -0.9843858 0.0000000 0.0000000 0.0000000 -0.9623271 3 Br -1.3091922 0.0000000 0.0000000 0.0000000 -1.3091922 0.0000000 0.0000000 0.0000000 -1.3028276 4 Br -1.3091922 0.0000000 0.0000000 0.0000000 -1.3091922 0.0000000 0.0000000 0.0000000 -1.3028276 5 Sr 2.2935779 0.0000000 0.0000000 0.0000000 2.2935779 0.0000000 0.0000000 0.0000000 2.2651547 6 Sr 2.2935779 0.0000000 0.0000000 0.0000000 2.2935779 0.0000000 0.0000000 0.0000000 2.2651547 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:51:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:51:12]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.176594020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.176594020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.133201700000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Br 0.00000000000000 0.50000000000000 0.65231769374352 79.904 4 Br 0.50000000000000 0.00000000000000 0.34768230625648 79.904 5 Sr 0.50000000000000 0.00000000000000 0.81201821572487 87.620 6 Sr 0.00000000000000 0.50000000000000 0.18798178427513 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.529782059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.529782059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.266403400000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Br 0.00000000000000 0.16666666666667 0.32615884687176 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.32615884687176 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.32615884687176 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.32615884687176 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.32615884687176 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.32615884687176 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.32615884687176 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.32615884687176 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.32615884687176 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.82615884687176 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.82615884687176 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.82615884687176 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.82615884687176 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.82615884687176 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.82615884687176 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.82615884687176 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.82615884687176 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.82615884687176 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.17384115312824 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.17384115312824 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.17384115312824 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.17384115312824 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.17384115312824 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.17384115312824 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.17384115312824 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.17384115312824 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.17384115312824 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.67384115312824 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.67384115312824 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.67384115312824 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.67384115312824 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.67384115312824 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.67384115312824 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.67384115312824 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.67384115312824 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.67384115312824 79.904 > 55 73 Sr 0.16666666666667 0.00000000000000 0.40600910786243 87.620 > 73 74 Sr 0.50000000000000 0.00000000000000 0.40600910786243 87.620 > 73 75 Sr 0.83333333333333 0.00000000000000 0.40600910786243 87.620 > 73 76 Sr 0.16666666666667 0.33333333333333 0.40600910786243 87.620 > 73 77 Sr 0.50000000000000 0.33333333333333 0.40600910786243 87.620 > 73 78 Sr 0.83333333333333 0.33333333333333 0.40600910786243 87.620 > 73 79 Sr 0.16666666666667 0.66666666666667 0.40600910786243 87.620 > 73 80 Sr 0.50000000000000 0.66666666666667 0.40600910786243 87.620 > 73 81 Sr 0.83333333333333 0.66666666666667 0.40600910786243 87.620 > 73 82 Sr 0.16666666666667 0.00000000000000 0.90600910786243 87.620 > 73 83 Sr 0.50000000000000 0.00000000000000 0.90600910786243 87.620 > 73 84 Sr 0.83333333333333 0.00000000000000 0.90600910786243 87.620 > 73 85 Sr 0.16666666666667 0.33333333333333 0.90600910786243 87.620 > 73 86 Sr 0.50000000000000 0.33333333333333 0.90600910786243 87.620 > 73 87 Sr 0.83333333333333 0.33333333333333 0.90600910786243 87.620 > 73 88 Sr 0.16666666666667 0.66666666666667 0.90600910786243 87.620 > 73 89 Sr 0.50000000000000 0.66666666666667 0.90600910786243 87.620 > 73 90 Sr 0.83333333333333 0.66666666666667 0.90600910786243 87.620 > 73 91 Sr 0.00000000000000 0.16666666666667 0.09399089213757 87.620 > 91 92 Sr 0.33333333333333 0.16666666666667 0.09399089213757 87.620 > 91 93 Sr 0.66666666666667 0.16666666666667 0.09399089213757 87.620 > 91 94 Sr 0.00000000000000 0.50000000000000 0.09399089213757 87.620 > 91 95 Sr 0.33333333333333 0.50000000000000 0.09399089213757 87.620 > 91 96 Sr 0.66666666666667 0.50000000000000 0.09399089213757 87.620 > 91 97 Sr 0.00000000000000 0.83333333333333 0.09399089213757 87.620 > 91 98 Sr 0.33333333333333 0.83333333333333 0.09399089213757 87.620 > 91 99 Sr 0.66666666666667 0.83333333333333 0.09399089213757 87.620 > 91 100 Sr 0.00000000000000 0.16666666666667 0.59399089213757 87.620 > 91 101 Sr 0.33333333333333 0.16666666666667 0.59399089213757 87.620 > 91 102 Sr 0.66666666666667 0.16666666666667 0.59399089213757 87.620 > 91 103 Sr 0.00000000000000 0.50000000000000 0.59399089213757 87.620 > 91 104 Sr 0.33333333333333 0.50000000000000 0.59399089213757 87.620 > 91 105 Sr 0.66666666666667 0.50000000000000 0.59399089213757 87.620 > 91 106 Sr 0.00000000000000 0.83333333333333 0.59399089213757 87.620 > 91 107 Sr 0.33333333333333 0.83333333333333 0.59399089213757 87.620 > 91 108 Sr 0.66666666666667 0.83333333333333 0.59399089213757 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1206498 0.0000000 0.0000000 0.0000000 4.1206498 0.0000000 0.0000000 0.0000000 4.1780532 -------------------------- Born effective charges -------------------------- 1 H -0.9843858 0.0000000 0.0000000 0.0000000 -0.9843858 0.0000000 0.0000000 0.0000000 -0.9623271 2 H -0.9843858 0.0000000 0.0000000 0.0000000 -0.9843858 0.0000000 0.0000000 0.0000000 -0.9623271 3 Br -1.3091922 0.0000000 0.0000000 0.0000000 -1.3091922 0.0000000 0.0000000 0.0000000 -1.3028276 4 Br -1.3091922 0.0000000 0.0000000 0.0000000 -1.3091922 0.0000000 0.0000000 0.0000000 -1.3028276 5 Sr 2.2935779 0.0000000 0.0000000 0.0000000 2.2935779 0.0000000 0.0000000 0.0000000 2.2651547 6 Sr 2.2935779 0.0000000 0.0000000 0.0000000 2.2935779 0.0000000 0.0000000 0.0000000 2.2651547 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 7 ] 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: 0.83, Number of G-points: 295, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.609 ( -0.000 0.000 0.000) 0.000 2.609 ( -0.000 0.000 0.000) 0.000 2.893 ( -0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.425 ( -0.000 0.000 0.000) 0.000 3.425 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 23.361 ( -0.000 0.000 0.000) 0.000 23.361 ( 0.000 0.000 0.000) 0.000 25.260 ( 0.000 -0.000 0.000) 0.000 25.764 ( 0.000 0.000 0.000) 0.000 25.764 ( -0.000 0.000 0.000) 0.000 27.451 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 24.241 0.000 0.000) 24.241 0.519 ( 25.904 0.000 0.000) 25.904 0.808 ( 39.665 0.000 0.000) 39.665 2.530 ( -5.763 0.000 0.000) 5.763 2.628 ( 1.971 0.000 0.000) 1.971 2.982 ( -5.567 0.000 0.000) 5.567 3.040 ( 12.168 0.000 0.000) 12.168 3.420 ( -0.560 0.000 0.000) 0.560 3.971 ( -3.320 0.000 0.000) 3.320 4.029 ( 2.512 0.000 0.000) 2.512 4.203 ( -4.971 0.000 0.000) 4.971 4.341 ( 4.710 0.000 0.000) 4.710 23.404 ( 4.345 0.000 0.000) 4.345 25.251 ( -0.899 0.000 0.000) 0.899 25.727 ( -3.720 0.000 0.000) 3.720 25.782 ( 1.594 0.000 0.000) 1.594 26.805 ( -0.940 0.000 0.000) 0.940 27.373 ( -7.500 0.000 0.000) 7.500 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 24.502 0.000 0.000) 24.502 1.031 ( 25.299 0.000 0.000) 25.299 1.566 ( 35.861 0.000 0.000) 35.861 2.415 ( -5.546 0.000 0.000) 5.546 2.686 ( 3.693 0.000 0.000) 3.693 2.836 ( -8.494 0.000 0.000) 8.494 3.310 ( 13.718 0.000 0.000) 13.718 3.401 ( -1.288 0.000 0.000) 1.288 3.872 ( -6.600 0.000 0.000) 6.600 4.063 ( -8.976 0.000 0.000) 8.976 4.109 ( 5.660 0.000 0.000) 5.660 4.460 ( 6.800 0.000 0.000) 6.800 23.532 ( 8.366 0.000 0.000) 8.366 25.231 ( -0.881 0.000 0.000) 0.881 25.617 ( -7.272 0.000 0.000) 7.272 25.817 ( 1.611 0.000 0.000) 1.611 26.774 ( -2.183 0.000 0.000) 2.183 27.170 ( -12.211 0.000 0.000) 12.211 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 23.556 0.000 0.000) 23.556 1.526 ( 24.259 0.000 0.000) 24.259 2.208 ( 26.673 0.000 0.000) 26.673 2.316 ( -4.047 0.000 0.000) 4.047 2.674 ( -5.845 0.000 0.000) 5.845 2.773 ( 4.935 0.000 0.000) 4.935 3.367 ( -2.245 0.000 0.000) 2.245 3.542 ( 8.713 0.000 0.000) 8.713 3.709 ( -9.774 0.000 0.000) 9.774 3.849 ( -12.359 0.000 0.000) 12.359 4.263 ( 9.772 0.000 0.000) 9.772 4.600 ( 6.950 0.000 0.000) 6.950 23.734 ( 11.756 0.000 0.000) 11.756 25.224 ( 0.435 0.000 0.000) 0.435 25.439 ( -10.473 0.000 0.000) 10.473 25.829 ( -0.901 0.000 0.000) 0.901 26.719 ( -3.327 0.000 0.000) 3.327 26.917 ( -12.347 0.000 0.000) 12.347 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 17.987 0.000 0.000) 17.987 1.996 ( 22.743 0.000 0.000) 22.743 2.281 ( 2.239 0.000 0.000) 2.239 2.386 ( -5.741 0.000 0.000) 5.741 2.848 ( 20.116 0.000 0.000) 20.116 2.878 ( 5.407 0.000 0.000) 5.407 3.311 ( -3.336 0.000 0.000) 3.336 3.484 ( -12.632 0.000 0.000) 12.632 3.576 ( -14.854 0.000 0.000) 14.854 3.646 ( 1.834 0.000 0.000) 1.834 4.480 ( 11.204 0.000 0.000) 11.204 4.725 ( 5.352 0.000 0.000) 5.352 23.995 ( 14.245 0.000 0.000) 14.245 25.203 ( -13.117 0.000 0.000) 13.117 25.255 ( 2.789 0.000 0.000) 2.789 25.769 ( -5.208 0.000 0.000) 5.208 26.648 ( -3.558 0.000 0.000) 3.558 26.706 ( -8.292 0.000 0.000) 8.292 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 3.802 0.000 0.000) 3.802 2.251 ( -6.415 0.000 0.000) 6.415 2.430 ( 20.649 0.000 0.000) 20.649 2.495 ( 17.600 0.000 0.000) 17.600 2.972 ( 2.647 0.000 0.000) 2.647 3.165 ( 0.782 0.000 0.000) 0.782 3.218 ( -12.690 0.000 0.000) 12.690 3.234 ( -4.278 0.000 0.000) 4.278 3.307 ( -2.226 0.000 0.000) 2.226 3.624 ( -3.875 0.000 0.000) 3.875 4.679 ( 8.153 0.000 0.000) 8.153 4.801 ( 1.925 0.000 0.000) 1.925 24.295 ( 15.643 0.000 0.000) 15.643 24.921 ( -14.986 0.000 0.000) 14.986 25.338 ( 5.499 0.000 0.000) 5.499 25.632 ( -8.000 0.000 0.000) 8.000 26.586 ( -2.417 0.000 0.000) 2.417 26.591 ( -3.434 0.000 0.000) 3.434 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -3.949 0.000 0.000) 3.949 2.147 ( 3.949 0.000 0.000) 3.949 2.811 ( -16.875 0.000 0.000) 16.875 2.811 ( 16.875 0.000 0.000) 16.875 2.869 ( -18.659 0.000 0.000) 18.659 2.869 ( 18.659 0.000 0.000) 18.659 3.148 ( -3.712 0.000 0.000) 3.712 3.148 ( 3.712 0.000 0.000) 3.712 3.493 ( -9.291 0.000 0.000) 9.291 3.493 ( 9.291 0.000 0.000) 9.291 4.792 ( -3.018 0.000 0.000) 3.018 4.792 ( 3.018 0.000 0.000) 3.018 24.611 ( -15.876 0.000 0.000) 15.876 24.611 ( 15.876 0.000 0.000) 15.876 25.471 ( -7.663 0.000 0.000) 7.663 25.471 ( 7.663 0.000 0.000) 7.663 26.559 ( -0.060 0.000 0.000) 0.060 26.559 ( 0.060 0.000 0.000) 0.060 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 15.863 15.863 0.000) 22.433 0.678 ( 17.062 17.062 0.000) 24.130 1.178 ( 28.493 28.493 0.000) 40.295 2.466 ( -4.273 -4.273 0.000) 6.043 2.690 ( 3.902 3.902 0.000) 5.519 2.930 ( -4.968 -4.968 0.000) 7.025 3.124 ( 8.155 8.155 0.000) 11.533 3.449 ( 1.126 1.126 0.000) 1.593 3.958 ( -2.143 -2.143 0.000) 3.030 4.036 ( 1.591 1.591 0.000) 2.251 4.154 ( -4.712 -4.712 0.000) 6.663 4.360 ( 2.696 2.696 0.000) 3.812 23.317 ( -1.871 -1.871 0.000) 2.646 25.244 ( -0.810 -0.810 0.000) 1.146 25.635 ( -6.508 -6.508 0.000) 9.203 25.849 ( 3.934 3.934 0.000) 5.563 26.909 ( 4.624 4.624 0.000) 6.539 27.301 ( -6.957 -6.957 0.000) 9.838 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 22.673 4.715 0.000) 23.158 1.075 ( 21.665 10.321 0.000) 23.997 1.788 ( 30.978 19.254 0.000) 36.474 2.382 ( -4.129 -2.540 0.000) 4.848 2.763 ( 3.558 6.434 0.000) 7.352 2.799 ( -7.735 -3.640 0.000) 8.549 3.330 ( 11.152 2.065 0.000) 11.342 3.448 ( -1.069 3.605 0.000) 3.760 3.878 ( -5.574 0.421 0.000) 5.590 4.020 ( -8.668 -4.315 0.000) 9.682 4.106 ( 5.371 -0.013 0.000) 5.371 4.447 ( 5.578 -0.753 0.000) 5.629 23.375 ( 6.756 -10.725 0.000) 12.675 25.223 ( -1.043 -0.865 0.000) 1.355 25.481 ( -8.984 -10.381 0.000) 13.729 25.915 ( 2.286 6.319 0.000) 6.719 26.947 ( -0.201 12.957 0.000) 12.959 27.116 ( -10.874 -5.075 0.000) 12.000 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 21.821 6.353 0.000) 22.727 1.515 ( 22.763 0.152 0.000) 22.764 2.307 ( -3.079 -0.723 0.000) 3.162 2.358 ( 23.294 13.310 0.000) 26.828 2.654 ( -4.056 -1.758 0.000) 4.420 2.839 ( 4.121 6.083 0.000) 7.347 3.412 ( -2.443 4.086 0.000) 4.761 3.505 ( 4.418 -3.241 0.000) 5.479 3.755 ( -5.741 4.028 0.000) 7.013 3.813 ( -11.951 -3.625 0.000) 12.489 4.253 ( 9.304 -0.874 0.000) 9.345 4.568 ( 6.177 -2.988 0.000) 6.862 23.561 ( 11.416 -13.916 0.000) 18.000 25.211 ( 0.093 -1.301 0.000) 1.304 25.276 ( -11.463 -13.208 0.000) 17.489 25.922 ( -2.056 5.893 0.000) 6.242 26.903 ( -9.561 -0.888 0.000) 9.603 26.918 ( -2.449 16.778 0.000) 16.956 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 16.136 3.075 0.000) 16.426 1.947 ( 19.761 -3.260 0.000) 20.028 2.290 ( 3.198 0.956 0.000) 3.338 2.437 ( -4.923 3.119 0.000) 5.828 2.919 ( 20.652 7.418 0.000) 21.944 2.925 ( 4.353 4.451 0.000) 6.226 3.352 ( -3.526 3.868 0.000) 5.234 3.440 ( -9.420 -3.647 0.000) 10.102 3.548 ( -14.387 -2.727 0.000) 14.643 3.704 ( -0.611 4.919 0.000) 4.957 4.459 ( 10.537 -2.058 0.000) 10.736 4.682 ( 4.969 -4.227 0.000) 6.524 23.819 ( 14.201 -14.947 0.000) 20.617 25.026 ( -13.519 -14.885 0.000) 20.108 25.235 ( 2.412 -1.982 0.000) 3.122 25.823 ( -7.728 2.451 0.000) 8.107 26.762 ( -4.341 5.894 0.000) 7.320 26.857 ( -3.382 18.338 0.000) 18.647 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 3.086 0.413 0.000) 3.114 2.182 ( 0.530 -4.541 0.000) 4.572 2.483 ( 13.261 3.123 0.000) 13.624 2.511 ( 17.019 1.607 0.000) 17.095 2.987 ( -0.163 1.116 0.000) 1.128 3.203 ( -8.745 2.269 0.000) 9.035 3.227 ( -9.207 1.047 0.000) 9.266 3.272 ( -3.468 3.835 0.000) 5.171 3.317 ( 6.572 2.164 0.000) 6.919 3.663 ( -4.049 3.726 0.000) 5.502 4.645 ( 7.567 -3.325 0.000) 8.265 4.754 ( 1.926 -4.620 0.000) 5.005 24.118 ( 15.590 -15.350 0.000) 21.879 24.741 ( -14.985 -15.558 0.000) 21.601 25.312 ( 5.441 -2.548 0.000) 6.008 25.639 ( -9.920 -0.874 0.000) 9.959 26.720 ( -0.238 12.195 0.000) 12.198 26.791 ( -3.117 18.203 0.000) 18.468 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -2.832 -0.913 0.000) 2.975 2.134 ( 2.832 -0.913 0.000) 2.975 2.787 ( -10.485 -1.610 0.000) 10.608 2.787 ( 10.485 -1.610 0.000) 10.608 2.890 ( -13.195 1.123 0.000) 13.243 2.890 ( 13.195 1.123 0.000) 13.243 3.193 ( -3.328 4.229 0.000) 5.382 3.193 ( 3.328 4.229 0.000) 5.382 3.533 ( -9.048 4.007 0.000) 9.896 3.533 ( 9.048 4.007 0.000) 9.896 4.748 ( -2.675 -4.264 0.000) 5.034 4.748 ( 2.675 -4.264 0.000) 5.034 24.433 ( -15.762 -15.584 0.000) 22.165 24.433 ( 15.762 -15.584 0.000) 22.165 25.452 ( -8.416 -2.401 0.000) 8.752 25.452 ( 8.416 -2.401 0.000) 8.752 26.739 ( -1.913 16.244 0.000) 16.356 26.739 ( 1.913 16.244 0.000) 16.356 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 13.932 13.932 0.000) 19.703 1.347 ( 16.131 16.131 0.000) 22.813 2.235 ( 23.981 23.981 0.000) 33.915 2.332 ( -2.281 -2.281 0.000) 3.225 2.701 ( -5.802 -5.802 0.000) 8.205 2.893 ( 5.805 5.805 0.000) 8.210 3.389 ( 3.313 3.313 0.000) 4.685 3.505 ( 1.525 1.525 0.000) 2.156 3.877 ( -0.833 -0.833 0.000) 1.178 3.896 ( -7.919 -7.919 0.000) 11.199 4.130 ( 3.021 3.021 0.000) 4.272 4.449 ( 1.229 1.229 0.000) 1.737 23.247 ( -1.234 -1.234 0.000) 1.745 25.198 ( -1.426 -1.426 0.000) 2.017 25.248 ( -12.699 -12.699 0.000) 17.959 26.009 ( 2.208 2.208 0.000) 3.123 26.995 ( -6.063 -6.063 0.000) 8.575 27.164 ( 7.814 7.814 0.000) 11.050 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 17.612 6.061 0.000) 18.625 1.690 ( 17.409 10.701 0.000) 20.435 2.297 ( -1.011 -0.121 0.000) 1.018 2.560 ( -4.496 -0.987 0.000) 4.603 2.725 ( 20.957 15.627 0.000) 26.142 2.984 ( 3.451 7.652 0.000) 8.394 3.425 ( -0.653 -4.693 0.000) 4.738 3.503 ( -1.560 4.368 0.000) 4.638 3.709 ( -10.748 -6.649 0.000) 12.639 3.849 ( -1.574 4.941 0.000) 5.185 4.238 ( 7.558 -0.253 0.000) 7.562 4.496 ( 3.254 -3.726 0.000) 4.947 23.315 ( 7.398 -8.719 0.000) 11.435 24.980 ( -14.099 -15.893 0.000) 21.245 25.175 ( -0.674 -2.171 0.000) 2.273 25.975 ( -5.787 -1.588 0.000) 6.001 26.915 ( -1.258 2.941 0.000) 3.199 27.259 ( 2.074 15.413 0.000) 15.552 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 15.544 0.684 0.000) 15.559 1.996 ( 11.240 5.082 0.000) 12.335 2.326 ( 5.851 2.885 0.000) 6.524 2.466 ( -2.872 -0.123 0.000) 2.875 3.034 ( 1.304 5.807 0.000) 5.951 3.130 ( 18.188 12.562 0.000) 22.105 3.354 ( -5.687 -4.818 0.000) 7.453 3.448 ( -4.745 4.221 0.000) 6.350 3.474 ( -11.650 -3.393 0.000) 12.134 3.818 ( -1.848 5.995 0.000) 6.273 4.407 ( 8.662 -2.753 0.000) 9.089 4.568 ( 3.656 -6.743 0.000) 7.670 23.516 ( 12.222 -13.329 0.000) 18.084 24.690 ( -14.888 -17.836 0.000) 23.233 25.181 ( 1.440 -3.271 0.000) 3.574 25.797 ( -11.133 -5.150 0.000) 12.266 26.942 ( 3.352 11.624 0.000) 12.098 27.261 ( -1.557 19.925 0.000) 19.986 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 1.834 1.980 0.000) 2.699 2.120 ( 3.716 -1.187 0.000) 3.901 2.519 ( 9.340 0.540 0.000) 9.356 2.559 ( 15.253 3.086 0.000) 15.562 2.993 ( -6.793 -0.908 0.000) 6.853 3.194 ( -14.596 -2.396 0.000) 14.791 3.265 ( -1.342 2.607 0.000) 2.932 3.371 ( -3.575 5.150 0.000) 6.269 3.442 ( 12.241 9.494 0.000) 15.491 3.762 ( -4.081 5.669 0.000) 6.985 4.557 ( 5.914 -5.029 0.000) 7.763 4.628 ( 1.950 -7.574 0.000) 7.821 23.786 ( 14.480 -16.083 0.000) 21.641 24.389 ( -15.232 -18.395 0.000) 23.883 25.240 ( 4.656 -4.526 0.000) 6.494 25.567 ( -11.185 -6.088 0.000) 12.734 27.027 ( 4.796 17.250 0.000) 17.904 27.207 ( -3.631 21.497 0.000) 21.801 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -0.937 0.834 0.000) 1.255 2.129 ( 0.937 0.834 0.000) 1.255 2.755 ( -10.050 -1.617 0.000) 10.179 2.755 ( 10.050 -1.617 0.000) 10.179 2.899 ( -12.829 -0.134 0.000) 12.830 2.899 ( 12.829 -0.134 0.000) 12.830 3.296 ( -3.319 5.436 0.000) 6.369 3.296 ( 3.319 5.436 0.000) 6.369 3.645 ( -7.838 6.678 0.000) 10.297 3.645 ( 7.838 6.678 0.000) 10.297 4.633 ( -1.656 -6.799 0.000) 6.998 4.633 ( 1.656 -6.799 0.000) 6.998 24.084 ( -15.223 -17.738 0.000) 23.375 24.084 ( 15.223 -17.738 0.000) 23.375 25.370 ( -8.334 -5.609 0.000) 10.046 25.370 ( 8.334 -5.609 0.000) 10.046 27.123 ( -4.652 20.502 0.000) 21.023 27.123 ( 4.652 20.502 0.000) 21.023 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 10.925 10.925 0.000) 15.451 1.918 ( 11.457 11.457 0.000) 16.202 2.312 ( 2.118 2.118 0.000) 2.996 2.498 ( -3.477 -3.477 0.000) 4.918 3.072 ( 17.012 17.012 0.000) 24.059 3.117 ( 5.032 5.032 0.000) 7.117 3.321 ( -5.508 -5.508 0.000) 7.789 3.553 ( -8.742 -8.742 0.000) 12.363 3.565 ( 1.521 1.521 0.000) 2.151 3.923 ( 1.722 1.722 0.000) 2.435 4.267 ( 3.656 3.656 0.000) 5.171 4.438 ( -1.709 -1.709 0.000) 2.417 23.238 ( 0.804 0.804 0.000) 1.138 24.657 ( -16.235 -16.235 0.000) 22.960 25.133 ( -1.808 -1.808 0.000) 2.557 25.859 ( -9.334 -9.334 0.000) 13.201 27.026 ( 7.662 7.662 0.000) 10.835 27.499 ( 8.492 8.492 0.000) 12.010 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 11.111 5.384 0.000) 12.347 2.102 ( 5.963 5.305 0.000) 7.981 2.412 ( 8.531 5.731 0.000) 10.278 2.450 ( -0.539 -0.968 0.000) 1.108 3.124 ( -5.943 1.657 0.000) 6.170 3.263 ( 1.438 -3.131 0.000) 3.446 3.332 ( -2.231 -1.148 0.000) 2.509 3.403 ( 4.404 6.118 0.000) 7.539 3.562 ( -1.390 4.965 0.000) 5.156 3.916 ( -1.932 3.081 0.000) 3.637 4.371 ( 5.832 -0.286 0.000) 5.839 4.435 ( 1.373 -5.828 0.000) 5.987 23.327 ( 7.539 -5.385 0.000) 9.265 24.339 ( -15.543 -16.981 0.000) 23.020 25.113 ( -0.013 -3.315 0.000) 3.315 25.640 ( -11.769 -9.835 0.000) 15.337 27.197 ( 9.000 13.311 0.000) 16.068 27.603 ( 2.221 13.828 0.000) 14.006 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 4.325 3.108 0.000) 5.326 2.166 ( 1.351 4.071 0.000) 4.289 2.517 ( 7.758 -0.399 0.000) 7.768 2.632 ( 12.436 4.220 0.000) 13.133 2.951 ( -10.217 -3.060 0.000) 10.665 3.134 ( -11.536 -3.373 0.000) 12.019 3.318 ( 3.340 2.284 0.000) 4.046 3.472 ( -3.238 4.725 0.000) 5.728 3.627 ( 8.027 7.613 0.000) 11.063 3.859 ( -3.719 3.161 0.000) 4.881 4.469 ( 3.567 -3.017 0.000) 4.672 4.477 ( 2.259 -6.607 0.000) 6.983 23.519 ( 11.238 -10.271 0.000) 15.225 24.039 ( -14.424 -16.152 0.000) 21.655 25.141 ( 3.085 -5.092 0.000) 5.953 25.415 ( -10.330 -8.693 0.000) 13.501 27.370 ( 8.099 16.517 0.000) 18.395 27.598 ( -2.516 16.958 0.000) 17.144 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -0.250 3.860 0.000) 3.868 2.176 ( 0.250 3.860 0.000) 3.868 2.720 ( -10.909 -1.891 0.000) 11.072 2.720 ( 10.909 -1.891 0.000) 11.072 2.895 ( -11.952 -0.074 0.000) 11.953 2.895 ( 11.952 -0.074 0.000) 11.953 3.392 ( -4.078 3.921 0.000) 5.657 3.392 ( 4.078 3.921 0.000) 5.657 3.766 ( -5.697 4.380 0.000) 7.186 3.766 ( 5.697 4.380 0.000) 7.186 4.504 ( -0.033 -5.198 0.000) 5.198 4.504 ( 0.033 -5.198 0.000) 5.198 23.764 ( -13.150 -13.864 0.000) 19.109 23.764 ( 13.150 -13.864 0.000) 19.109 25.241 ( -6.916 -6.964 0.000) 9.815 25.241 ( 6.916 -6.964 0.000) 9.815 27.512 ( -5.890 17.778 0.000) 18.728 27.512 ( 5.890 17.778 0.000) 18.728 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 7.185 7.185 0.000) 10.161 2.198 ( 4.077 4.077 0.000) 5.765 2.446 ( 1.141 1.141 0.000) 1.614 2.551 ( 8.066 8.066 0.000) 11.407 3.050 ( -7.280 -7.280 0.000) 10.295 3.214 ( -7.087 -7.087 0.000) 10.022 3.277 ( 2.977 2.977 0.000) 4.210 3.562 ( 5.656 5.656 0.000) 7.998 3.628 ( 1.631 1.631 0.000) 2.307 3.926 ( -1.810 -1.810 0.000) 2.560 4.367 ( -0.488 -0.488 0.000) 0.690 4.402 ( 2.895 2.895 0.000) 4.095 23.294 ( 1.691 1.691 0.000) 2.392 24.021 ( -14.709 -14.709 0.000) 20.802 25.058 ( -1.856 -1.856 0.000) 2.625 25.431 ( -10.498 -10.498 0.000) 14.846 27.454 ( 12.091 12.091 0.000) 17.100 27.806 ( 6.533 6.533 0.000) 9.240 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 4.024 5.241 0.000) 6.607 2.259 ( 1.944 4.828 0.000) 5.205 2.520 ( 6.528 1.157 0.000) 6.630 2.723 ( 8.881 4.758 0.000) 10.075 2.881 ( -9.300 -3.826 0.000) 10.056 3.064 ( -7.899 -3.550 0.000) 8.660 3.347 ( 4.024 0.661 0.000) 4.078 3.551 ( -4.722 2.803 0.000) 5.491 3.702 ( 4.702 -0.314 0.000) 4.713 3.867 ( -3.625 -2.087 0.000) 4.183 4.403 ( 3.142 -0.262 0.000) 3.153 4.454 ( 1.681 1.238 0.000) 2.088 23.379 ( 6.396 -3.936 0.000) 7.510 23.754 ( -12.082 -12.364 0.000) 17.287 25.048 ( 1.037 -3.965 0.000) 4.098 25.239 ( -8.408 -8.472 0.000) 11.936 27.669 ( 9.268 13.157 0.000) 16.094 27.870 ( 0.043 10.155 0.000) 10.155 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -0.595 5.282 0.000) 5.316 2.273 ( 0.595 5.282 0.000) 5.316 2.688 ( -9.582 -0.923 0.000) 9.626 2.688 ( 9.582 -0.923 0.000) 9.626 2.899 ( -8.612 0.482 0.000) 8.625 2.899 ( 8.612 0.482 0.000) 8.625 3.442 ( -5.465 0.814 0.000) 5.526 3.442 ( 5.465 0.814 0.000) 5.526 3.789 ( -4.107 -1.839 0.000) 4.500 3.789 ( 4.107 -1.839 0.000) 4.500 4.456 ( -1.531 0.421 0.000) 1.588 4.456 ( 1.531 0.421 0.000) 1.588 23.539 ( -9.484 -8.707 0.000) 12.875 23.539 ( 9.485 -8.707 0.000) 12.875 25.106 ( -4.818 -6.216 0.000) 7.864 25.106 ( 4.818 -6.216 0.000) 7.864 27.816 ( -5.223 12.456 0.000) 13.506 27.816 ( 5.223 12.456 0.000) 13.506 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 3.414 3.414 0.000) 4.828 2.339 ( 2.763 2.763 0.000) 3.908 2.580 ( 4.923 4.923 0.000) 6.963 2.796 ( -3.336 -3.336 0.000) 4.718 2.822 ( 3.664 3.664 0.000) 5.182 2.991 ( -3.822 -3.822 0.000) 5.405 3.358 ( 1.194 1.194 0.000) 1.688 3.536 ( -5.016 -5.016 0.000) 7.093 3.690 ( 1.290 1.290 0.000) 1.824 3.804 ( -3.540 -3.540 0.000) 5.007 4.443 ( 3.071 3.071 0.000) 4.344 4.488 ( 1.387 1.387 0.000) 1.961 23.352 ( 1.057 1.057 0.000) 1.494 23.546 ( -8.491 -8.491 0.000) 12.008 24.994 ( -1.255 -1.255 0.000) 1.775 25.091 ( -6.083 -6.083 0.000) 8.603 27.887 ( 8.525 8.525 0.000) 12.057 28.003 ( 3.258 3.258 0.000) 4.607 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -0.540 3.001 0.000) 3.049 2.361 ( 0.540 3.001 0.000) 3.049 2.696 ( -5.942 1.600 0.000) 6.154 2.696 ( 5.942 1.600 0.000) 6.154 2.910 ( -4.317 0.501 0.000) 4.346 2.910 ( 4.317 0.501 0.000) 4.346 3.420 ( -5.089 -2.666 0.000) 5.745 3.420 ( 5.089 -2.666 0.000) 5.745 3.738 ( -3.017 -2.156 0.000) 3.709 3.738 ( 3.017 -2.157 0.000) 3.709 4.491 ( -1.252 2.116 0.000) 2.459 4.491 ( 1.252 2.116 0.000) 2.459 23.413 ( -4.904 -4.024 0.000) 6.344 23.413 ( 4.904 -4.024 0.000) 6.344 25.005 ( -2.448 -3.656 0.000) 4.400 25.005 ( 2.448 -3.656 0.000) 4.400 28.004 ( -3.025 6.321 0.000) 7.008 28.004 ( 3.025 6.321 0.000) 7.008 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 23.373 ( 0.000 0.000 0.000) 0.000 23.373 ( 0.000 0.000 0.000) 0.000 24.967 ( 0.000 0.000 0.000) 0.000 24.967 ( 0.000 0.000 0.000) 0.000 28.067 ( 0.000 0.000 0.000) 0.000 28.067 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 0.000 23.976) 23.976 0.489 ( -0.000 0.000 23.976) 23.976 0.646 ( 0.000 0.000 31.842) 31.842 2.510 ( 0.000 0.000 -9.175) 9.175 2.510 ( 0.000 0.000 -9.175) 9.175 2.963 ( 0.000 0.000 -7.852) 7.852 3.487 ( -0.000 0.000 5.497) 5.497 3.487 ( -0.000 -0.000 5.497) 5.497 3.986 ( -0.000 0.000 -10.590) 10.590 3.989 ( 0.000 0.000 -1.546) 1.546 3.989 ( -0.000 -0.000 -1.546) 1.546 4.467 ( 0.000 0.000 10.833) 10.833 23.356 ( -0.000 -0.000 -0.469) 0.469 23.356 ( 0.000 0.000 -0.469) 0.469 25.261 ( 0.000 0.000 0.065) 0.065 25.757 ( 0.000 0.000 -0.685) 0.685 25.757 ( 0.000 0.000 -0.685) 0.685 30.239 ( 0.000 0.000 0.284) 0.284 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 13.842 0.000 11.276) 17.854 0.710 ( 18.656 0.000 16.214) 24.717 1.118 ( 31.579 0.000 22.502) 38.776 2.534 ( 2.358 0.000 -8.813) 9.123 2.546 ( -1.855 0.000 -8.686) 8.882 2.959 ( -1.110 0.000 -2.036) 2.318 3.123 ( -10.172 0.000 8.037) 12.964 3.479 ( -0.836 0.000 5.251) 5.317 3.957 ( -3.232 0.000 -1.459) 3.546 3.961 ( -1.708 0.000 -6.266) 6.495 4.181 ( 6.810 0.000 -1.693) 7.017 4.453 ( 0.681 0.000 9.202) 9.227 23.399 ( 4.343 0.000 -0.470) 4.369 24.639 ( 74.476 0.000 -63.445) 97.837 25.255 ( -0.463 0.000 -0.017) 0.463 25.720 ( -3.725 0.000 -0.689) 3.788 25.792 ( 3.617 0.000 -1.050) 3.766 29.206 ( -68.095 0.000 47.920) 83.266 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 22.664 0.000 -1.996) 22.752 1.134 ( 22.625 0.000 9.612) 24.582 1.769 ( 32.326 0.000 16.596) 36.338 2.412 ( -8.463 0.000 -5.413) 10.046 2.602 ( 4.382 0.000 -7.811) 8.956 2.826 ( -8.014 0.000 3.046) 8.574 3.256 ( 13.371 0.000 -5.279) 14.376 3.453 ( -1.797 0.000 4.550) 4.892 3.860 ( -6.425 0.000 -1.200) 6.536 3.892 ( -5.416 0.000 -9.653) 11.069 4.265 ( 3.298 0.000 8.352) 8.979 4.523 ( 5.806 0.000 5.096) 7.725 23.527 ( 8.361 0.000 -0.476) 8.374 25.234 ( -0.534 0.000 0.266) 0.597 25.610 ( -7.277 0.000 -0.700) 7.311 25.611 ( 22.000 0.000 -34.633) 41.030 25.946 ( 14.692 0.000 -15.822) 21.591 28.072 ( -45.744 0.000 39.496) 60.436 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 23.249 0.000 -5.779) 23.956 1.590 ( 22.842 0.000 6.154) 23.656 2.264 ( -5.960 0.000 -6.810) 9.049 2.347 ( 21.953 0.000 11.755) 24.903 2.696 ( -1.848 0.000 3.815) 4.239 2.704 ( 5.801 0.000 -6.365) 8.612 3.406 ( -2.922 0.000 3.483) 4.546 3.480 ( 6.118 0.000 -5.759) 8.402 3.701 ( -9.510 0.000 -0.768) 9.541 3.764 ( -5.575 0.000 -7.132) 9.052 4.355 ( 6.191 0.000 7.824) 9.977 4.655 ( 6.861 0.000 4.586) 8.252 23.729 ( 11.743 0.000 -0.492) 11.753 25.228 ( 0.246 0.000 0.365) 0.440 25.432 ( -10.473 0.000 -0.706) 10.497 25.783 ( 1.886 0.000 -5.345) 5.668 26.258 ( 12.069 0.000 -22.979) 25.956 27.324 ( -30.184 0.000 19.277) 35.815 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 19.852 0.000 -6.029) 20.747 2.037 ( 21.798 0.000 3.992) 22.160 2.189 ( -0.775 0.000 -8.083) 8.120 2.422 ( -5.902 0.000 3.421) 6.821 2.827 ( 6.342 0.000 -4.695) 7.890 2.964 ( 19.904 0.000 9.729) 22.155 3.335 ( -4.121 0.000 2.158) 4.652 3.404 ( -10.881 0.000 -10.262) 14.957 3.483 ( -12.272 0.000 -0.157) 12.273 3.746 ( 1.217 0.000 3.295) 3.512 4.513 ( 9.176 0.000 3.452) 9.804 4.779 ( 5.088 0.000 4.623) 6.874 23.989 ( 14.223 0.000 -0.524) 14.233 25.195 ( -13.107 0.000 -0.696) 13.126 25.251 ( 2.238 0.000 -0.399) 2.274 25.754 ( -4.551 0.000 -1.137) 4.691 26.416 ( 4.610 0.000 -13.529) 14.293 26.852 ( -17.367 0.000 5.384) 18.182 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 4.892 0.000 -2.157) 5.347 2.230 ( -2.459 0.000 -2.955) 3.844 2.406 ( 12.552 0.000 -5.965) 13.898 2.454 ( 19.894 0.000 2.389) 20.037 2.942 ( 3.927 0.000 -2.847) 4.850 3.083 ( -14.042 0.000 -9.407) 16.901 3.223 ( -12.254 0.000 0.401) 12.260 3.244 ( -5.413 0.000 0.818) 5.474 3.365 ( 13.250 0.000 8.197) 15.580 3.726 ( -3.631 0.000 6.917) 7.813 4.693 ( 8.157 0.000 1.589) 8.310 4.844 ( 1.146 0.000 3.803) 3.972 24.289 ( 15.616 0.000 -0.570) 15.626 24.914 ( -14.965 0.000 -0.667) 14.980 25.323 ( 4.976 0.000 -1.468) 5.188 25.617 ( -8.424 0.000 -1.173) 8.505 26.475 ( 1.951 0.000 -7.403) 7.656 26.612 ( -7.487 0.000 -1.103) 7.568 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -4.448 0.000 -0.715) 4.505 2.138 ( 4.448 0.000 -0.715) 4.505 2.748 ( -18.101 0.000 -9.882) 20.623 2.748 ( 18.101 0.000 -9.882) 20.623 2.819 ( -15.765 0.000 0.773) 15.784 2.819 ( 15.765 0.000 0.773) 15.784 3.143 ( -4.071 0.000 -0.469) 4.098 3.143 ( 4.071 0.000 -0.469) 4.098 3.599 ( -9.167 0.000 8.342) 12.395 3.599 ( 9.167 0.000 8.342) 12.395 4.817 ( -3.913 0.000 2.359) 4.569 4.817 ( 3.913 0.000 2.359) 4.569 24.605 ( -15.848 0.000 -0.622) 15.861 24.605 ( 15.848 0.000 -0.622) 15.861 25.450 ( -7.705 0.000 -1.900) 7.936 25.450 ( 7.705 0.000 -1.900) 7.936 26.517 ( -2.830 0.000 -3.986) 4.889 26.517 ( 2.830 0.000 -3.986) 4.889 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 14.151 14.151 4.876) 20.599 0.814 ( 12.695 12.695 14.401) 23.016 1.409 ( 24.247 24.247 18.459) 38.943 2.488 ( -5.118 -5.118 -5.835) 9.297 2.588 ( 3.772 3.772 -9.357) 10.770 2.915 ( -5.304 -5.304 3.123) 8.125 3.106 ( 4.164 4.164 -2.153) 6.270 3.513 ( 1.234 1.234 5.637) 5.901 3.880 ( -4.399 -4.399 -6.464) 8.971 4.022 ( 1.631 1.631 -1.472) 2.736 4.184 ( 0.529 0.529 1.704) 1.861 4.449 ( 0.608 0.608 7.599) 7.648 23.317 ( -1.694 -1.694 -0.082) 2.398 25.246 ( -0.754 -0.754 0.215) 1.088 25.270 ( 41.609 41.609 -59.839) 83.925 25.626 ( -6.562 -6.562 -0.816) 9.315 25.889 ( 7.560 7.560 -3.049) 11.118 28.694 ( -40.519 -40.519 48.451) 75.041 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 19.726 11.185 -1.564) 22.730 1.170 ( 20.891 4.664 9.676) 23.491 1.952 ( 28.262 16.437 13.956) 35.548 2.366 ( -6.263 -3.579 -5.243) 8.918 2.668 ( 4.237 5.536 -8.766) 11.200 2.787 ( -6.804 -3.482 2.148) 7.939 3.282 ( 10.953 2.655 -4.704) 12.213 3.508 ( -1.514 4.273 5.242) 6.931 3.777 ( -5.682 -4.719 -7.837) 10.769 3.984 ( -5.594 5.761 -2.004) 8.277 4.224 ( 3.720 -4.100 7.995) 9.725 4.502 ( 4.579 -1.633 4.527) 6.643 23.375 ( 6.668 -10.287 -0.080) 12.259 25.227 ( -0.976 -0.892 0.352) 1.369 25.471 ( -8.936 -10.373 -0.910) 13.721 25.807 ( 10.833 12.331 -17.471) 23.972 26.156 ( 18.795 18.487 -25.520) 36.692 27.900 ( -36.189 -15.554 33.067) 51.429 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 21.078 6.579 -4.441) 22.523 1.603 ( 21.924 1.885 6.604) 22.975 2.251 ( -4.322 -1.089 -6.527) 7.904 2.457 ( 15.548 9.350 7.972) 19.817 2.691 ( 2.753 0.351 5.140) 5.841 2.763 ( 5.336 5.342 -6.948) 10.261 3.429 ( 0.048 -3.101 -4.905) 5.803 3.464 ( -2.585 3.746 2.687) 5.286 3.694 ( -0.393 -0.700 -4.713) 4.781 3.819 ( -10.448 4.901 -0.555) 11.553 4.329 ( 6.830 -2.468 6.915) 10.028 4.614 ( 6.142 -3.901 3.874) 8.243 23.558 ( 11.329 -13.616 -0.245) 17.714 25.214 ( -0.118 -1.426 0.246) 1.452 25.268 ( -11.374 -13.211 -0.783) 17.451 25.896 ( 0.028 7.636 -2.770) 8.123 26.463 ( 10.788 17.001 -20.718) 28.890 27.287 ( -24.878 -2.847 14.581) 28.977 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 17.828 2.619 -4.729) 18.630 2.022 ( 18.977 -0.463 4.383) 19.482 2.203 ( 0.797 1.033 -6.747) 6.872 2.455 ( -4.324 2.554 1.845) 5.351 2.867 ( 5.608 3.774 -5.123) 8.481 3.028 ( 19.069 6.389 8.735) 21.926 3.308 ( -9.824 -5.790 -8.534) 14.243 3.383 ( -4.606 4.282 2.345) 6.712 3.578 ( -13.312 5.074 0.617) 14.259 3.741 ( 2.035 0.291 2.081) 2.925 4.491 ( 8.896 -2.170 3.289) 9.730 4.728 ( 4.888 -4.902 4.081) 8.036 23.815 ( 14.129 -14.786 -0.394) 20.455 25.019 ( -13.480 -14.888 -0.717) 20.096 25.231 ( 1.967 -1.959 -0.356) 2.799 25.820 ( -7.436 3.489 -0.013) 8.214 26.604 ( 4.154 15.576 -11.260) 19.664 26.915 ( -12.553 7.365 1.778) 14.662 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 4.697 0.258 -1.820) 5.044 2.207 ( -1.420 -1.719 0.545) 2.295 2.373 ( 14.872 -0.644 -6.255) 16.147 2.543 ( 15.371 5.416 1.151) 16.338 2.942 ( -1.911 -0.598 -4.422) 4.854 3.067 ( -8.275 -0.045 -8.465) 11.838 3.284 ( -5.500 4.199 0.859) 6.973 3.290 ( -11.478 4.889 2.116) 12.654 3.398 ( 12.145 3.234 7.506) 14.639 3.732 ( -3.072 0.869 5.258) 6.152 4.661 ( 7.551 -3.138 1.724) 8.357 4.793 ( 1.335 -4.915 3.568) 6.219 24.113 ( 15.537 -15.273 -0.512) 21.793 24.734 ( -14.955 -15.530 -0.656) 21.569 25.300 ( 5.029 -2.341 -1.214) 5.678 25.630 ( -10.524 -0.425 -0.679) 10.555 26.657 ( 1.775 15.400 -6.009) 16.626 26.754 ( -4.720 14.158 -3.388) 15.304 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -3.930 -0.196 -0.011) 3.935 2.134 ( 3.930 -0.196 -0.011) 3.935 2.695 ( -15.367 -2.985 -7.843) 17.509 2.695 ( 15.367 -2.985 -7.843) 17.509 2.888 ( -14.931 4.170 -0.123) 15.503 2.888 ( 14.931 4.170 -0.123) 15.503 3.189 ( -3.371 4.357 -0.390) 5.523 3.189 ( 3.371 4.357 -0.390) 5.523 3.617 ( -8.453 1.975 6.899) 11.088 3.617 ( 8.453 1.975 6.899) 11.088 4.773 ( -3.434 -4.239 2.382) 5.953 4.773 ( 3.434 -4.239 2.382) 5.953 24.426 ( -15.727 -15.540 -0.595) 22.117 24.426 ( 15.727 -15.540 -0.595) 22.117 25.435 ( -8.509 -2.074 -1.530) 8.891 25.435 ( 8.509 -2.074 -1.530) 8.891 26.692 ( -2.060 15.841 -4.413) 16.573 26.692 ( 2.060 15.841 -4.413) 16.573 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 16.306 16.306 -2.107) 23.157 1.342 ( 12.997 12.997 8.850) 20.400 2.272 ( 0.885 0.885 -3.794) 3.995 2.369 ( 17.023 17.023 7.871) 25.328 2.704 ( -4.244 -4.244 2.375) 6.455 2.785 ( 5.686 5.686 -9.672) 12.578 3.346 ( 2.596 2.596 -4.306) 5.659 3.574 ( 1.649 1.649 5.852) 6.300 3.693 ( -3.174 -3.174 -8.714) 9.803 4.101 ( -3.487 -3.487 10.520) 11.618 4.117 ( 3.098 3.098 -1.205) 4.544 4.483 ( 0.268 0.268 2.984) 3.008 23.252 ( -1.166 -1.166 0.454) 1.710 25.201 ( -1.537 -1.537 0.272) 2.190 25.238 ( -12.605 -12.605 -0.899) 17.849 25.980 ( 4.832 4.832 -3.303) 7.590 26.542 ( 17.043 17.043 -23.528) 33.682 27.546 ( -17.593 -17.593 17.745) 30.561 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 15.337 10.173 1.500) 18.465 1.693 ( 19.109 7.828 3.002) 20.868 2.232 ( -1.807 -0.650 -6.309) 6.595 2.563 ( -3.572 -0.453 1.212) 3.800 2.826 ( 18.439 13.920 7.969) 24.439 2.890 ( 5.631 6.897 -7.630) 11.726 3.329 ( -4.677 -5.977 -7.650) 10.776 3.567 ( -2.259 5.046 5.175) 7.573 3.671 ( 0.178 -1.734 -2.533) 3.075 3.936 ( -8.782 6.104 5.043) 11.824 4.267 ( 8.207 -3.181 3.486) 9.467 4.519 ( 3.190 -4.927 2.057) 6.219 23.318 ( 7.211 -8.541 0.294) 11.182 24.971 ( -14.017 -15.866 -0.832) 21.187 25.177 ( -0.814 -2.223 0.155) 2.373 25.987 ( -4.567 0.097 1.160) 4.713 26.790 ( 8.136 13.494 -11.074) 19.259 27.271 ( -8.918 2.791 0.531) 9.359 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 13.295 4.697 -0.072) 14.100 2.049 ( 14.819 3.372 3.447) 15.584 2.227 ( 2.328 1.502 -6.155) 6.750 2.498 ( -0.533 1.730 1.667) 2.461 2.962 ( 2.782 5.177 -6.325) 8.634 3.182 ( -2.449 -0.905 -7.586) 8.023 3.216 ( 11.243 5.916 4.333) 13.423 3.494 ( -4.714 6.251 3.439) 8.551 3.596 ( -9.268 -2.920 6.302) 11.581 3.818 ( -2.258 6.783 -0.172) 7.151 4.433 ( 8.112 -3.302 2.670) 9.156 4.596 ( 4.033 -7.792 2.568) 9.142 23.515 ( 12.034 -13.207 -0.070) 17.867 24.682 ( -14.815 -17.793 -0.683) 23.164 25.178 ( 1.166 -3.208 -0.251) 3.423 25.812 ( -11.772 -4.644 1.564) 12.751 26.905 ( 4.463 13.737 -3.875) 14.954 27.172 ( -2.513 16.807 -7.974) 18.771 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 4.256 2.306 -0.239) 4.846 2.188 ( -0.217 0.261 3.565) 3.582 2.380 ( 12.429 1.000 -7.315) 14.456 2.637 ( 13.466 3.965 2.753) 14.305 2.905 ( -9.330 -2.826 -7.203) 12.121 3.101 ( -0.821 2.895 -5.544) 6.308 3.363 ( -10.458 1.411 4.692) 11.549 3.389 ( -5.404 5.496 1.633) 7.879 3.501 ( 11.127 7.272 5.309) 14.314 3.778 ( -2.914 3.946 1.515) 5.134 4.577 ( 5.937 -4.918 1.973) 7.958 4.660 ( 1.870 -8.013 2.933) 8.736 23.782 ( 14.370 -16.024 -0.351) 21.526 24.382 ( -15.188 -18.347 -0.575) 23.824 25.232 ( 4.420 -4.275 -0.771) 6.198 25.566 ( -11.920 -5.787 -0.033) 13.251 26.990 ( 4.124 17.299 -3.540) 18.133 27.127 ( -2.494 20.616 -7.430) 22.055 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( -2.870 1.612 1.379) 3.569 2.145 ( 2.870 1.612 1.379) 3.569 2.647 ( -13.105 -1.854 -7.474) 15.200 2.647 ( 13.105 -1.854 -7.474) 15.200 2.953 ( -13.759 2.252 2.587) 14.180 2.953 ( 13.759 2.252 2.587) 14.180 3.294 ( -3.212 5.306 -0.264) 6.208 3.294 ( 3.212 5.306 -0.264) 6.208 3.683 ( -6.836 4.566 3.443) 8.913 3.683 ( 6.836 4.566 3.443) 8.913 4.659 ( -2.105 -6.786 2.426) 7.507 4.659 ( 2.105 -6.786 2.426) 7.507 24.079 ( -15.174 -17.697 -0.495) 23.317 24.079 ( 15.174 -17.697 -0.495) 23.317 25.360 ( -8.473 -5.249 -0.902) 10.008 25.360 ( 8.473 -5.249 -0.902) 10.008 27.067 ( -3.503 20.040 -5.230) 21.005 27.067 ( 3.503 20.040 -5.230) 21.005 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 10.467 10.467 6.517) 16.173 1.913 ( 12.863 12.863 -0.939) 18.215 2.230 ( 0.615 0.615 -6.109) 6.171 2.528 ( -1.699 -1.699 2.108) 3.196 3.009 ( 5.182 5.182 -9.357) 11.885 3.140 ( 15.210 15.210 5.559) 22.217 3.198 ( -6.820 -6.820 -8.243) 12.687 3.615 ( -4.086 -4.086 3.088) 6.552 3.638 ( 1.544 1.544 5.860) 6.253 4.004 ( -0.825 -0.825 7.351) 7.443 4.257 ( 3.699 3.699 -0.944) 5.316 4.445 ( -1.975 -1.975 0.712) 2.882 23.241 ( 0.663 0.663 0.297) 0.983 24.649 ( -16.154 -16.154 -0.721) 22.857 25.134 ( -1.871 -1.871 0.060) 2.646 25.887 ( -9.391 -9.391 2.751) 13.562 26.999 ( 8.827 8.827 -2.835) 12.801 27.387 ( 6.856 6.856 -10.212) 14.082 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 9.532 6.643 4.320) 12.396 2.143 ( 8.424 5.438 2.656) 10.373 2.267 ( 3.744 2.542 -7.057) 8.384 2.538 ( 4.086 2.854 3.152) 5.897 3.017 ( -7.471 -2.423 -8.195) 11.351 3.121 ( 2.690 1.009 -9.049) 9.494 3.414 ( 10.641 8.907 4.070) 14.462 3.499 ( -6.971 -5.097 6.918) 11.064 3.625 ( -2.446 5.563 5.172) 7.980 3.940 ( -4.023 3.944 1.991) 5.975 4.377 ( 6.586 -1.583 0.844) 6.826 4.448 ( 2.038 -6.054 1.173) 6.494 23.327 ( 7.332 -5.482 -0.060) 9.155 24.332 ( -15.482 -16.925 -0.581) 22.945 25.112 ( -0.108 -3.221 -0.094) 3.224 25.657 ( -12.541 -10.018 1.680) 16.138 27.171 ( 8.405 13.039 -2.462) 15.708 27.491 ( 3.119 13.783 -10.472) 17.589 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 3.733 5.065 2.043) 6.615 2.221 ( 0.485 2.983 3.871) 4.911 2.404 ( 9.702 1.370 -6.491) 11.753 2.710 ( 10.994 3.655 3.631) 12.141 2.841 ( -8.621 -3.392 -6.934) 11.572 3.157 ( -2.168 2.268 -2.385) 3.941 3.346 ( -4.477 -2.507 4.403) 6.761 3.488 ( -4.670 4.195 1.017) 6.360 3.657 ( 6.730 7.124 2.888) 10.217 3.864 ( -3.728 3.435 0.448) 5.089 4.484 ( 3.830 -3.847 1.716) 5.693 4.503 ( 2.698 -6.572 2.173) 7.429 23.515 ( 11.124 -10.341 -0.368) 15.193 24.034 ( -14.409 -16.138 -0.512) 21.640 25.139 ( 3.024 -4.807 -0.261) 5.684 25.419 ( -10.839 -8.491 0.376) 13.774 27.328 ( 7.089 16.053 -3.975) 17.994 27.508 ( -1.278 16.753 -8.357) 18.766 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -1.654 4.346 2.472) 5.266 2.205 ( 1.654 4.346 2.472) 5.266 2.617 ( -10.844 -1.278 -6.649) 12.784 2.617 ( 10.844 -1.278 -6.649) 12.784 2.982 ( -12.432 0.942 5.247) 13.527 2.982 ( 12.432 0.942 5.247) 13.527 3.378 ( -5.094 2.868 -1.304) 5.989 3.378 ( 5.094 2.868 -1.304) 5.989 3.779 ( -5.072 4.139 1.274) 6.669 3.779 ( 5.072 4.139 1.274) 6.669 4.528 ( -0.489 -5.487 2.231) 5.944 4.528 ( 0.489 -5.487 2.231) 5.944 23.759 ( -13.126 -13.897 -0.488) 19.122 23.759 ( 13.126 -13.897 -0.488) 19.122 25.238 ( -7.051 -6.590 -0.221) 9.654 25.238 ( 7.051 -6.590 -0.221) 9.654 27.447 ( -4.692 17.361 -6.051) 18.975 27.447 ( 4.692 17.361 -6.051) 18.975 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 6.905 6.905 5.112) 11.023 2.242 ( 4.070 4.070 3.483) 6.728 2.329 ( 3.791 3.791 -6.950) 8.778 2.633 ( 6.822 6.822 4.122) 10.491 2.909 ( -6.718 -6.718 -8.507) 12.753 3.182 ( 3.380 3.380 -8.124) 9.426 3.362 ( -7.004 -7.004 9.157) 13.489 3.569 ( 4.491 4.491 0.613) 6.380 3.697 ( 1.429 1.429 5.458) 5.820 3.943 ( -2.732 -2.732 1.711) 4.226 4.387 ( 0.047 0.047 1.935) 1.936 4.394 ( 2.951 2.951 -0.779) 4.245 23.291 ( 1.533 1.533 -0.328) 2.193 24.016 ( -14.694 -14.694 -0.509) 20.787 25.059 ( -1.754 -1.754 0.093) 2.483 25.444 ( -10.777 -10.777 1.144) 15.284 27.417 ( 11.362 11.362 -3.427) 16.430 27.701 ( 7.138 7.138 -9.826) 14.087 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 3.403 5.890 3.737) 7.762 2.299 ( 1.635 4.459 3.293) 5.779 2.437 ( 7.211 2.180 -5.261) 9.189 2.755 ( -5.701 -2.208 -6.411) 8.858 2.810 ( 7.421 3.406 4.494) 9.320 3.176 ( -7.206 -0.758 4.529) 8.544 3.290 ( 3.367 -2.360 -2.516) 4.821 3.545 ( -6.199 0.902 -1.112) 6.362 3.742 ( 3.632 1.047 3.583) 5.208 3.881 ( -3.133 -1.434 1.368) 3.707 4.425 ( 2.841 -0.481 2.029) 3.524 4.455 ( 2.282 0.512 0.084) 2.341 23.373 ( 6.323 -4.044 -0.555) 7.526 23.748 ( -12.116 -12.398 -0.531) 17.343 25.051 ( 1.128 -3.693 0.272) 3.871 25.247 ( -8.586 -8.315 0.697) 11.973 27.616 ( 8.351 12.555 -4.983) 15.881 27.779 ( 0.884 10.250 -8.437) 13.305 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -0.671 5.617 3.142) 6.471 2.309 ( 0.671 5.617 3.142) 6.471 2.597 ( -8.341 -0.538 -5.829) 10.190 2.597 ( 8.341 -0.538 -5.829) 10.190 2.999 ( -9.641 0.901 6.758) 11.808 2.999 ( 9.641 0.901 6.758) 11.808 3.402 ( -7.016 -0.635 -3.551) 7.889 3.402 ( 7.016 -0.635 -3.551) 7.889 3.816 ( -3.499 -0.545 2.282) 4.213 3.816 ( 3.499 -0.545 2.282) 4.213 4.469 ( -0.960 -0.314 1.185) 1.557 4.469 ( 0.960 -0.314 1.185) 1.557 23.532 ( -9.505 -8.779 -0.595) 12.952 23.532 ( 9.505 -8.779 -0.595) 12.952 25.111 ( -4.921 -5.889 0.443) 7.687 25.111 ( 4.921 -5.889 0.443) 7.687 27.743 ( -4.276 12.134 -6.746) 14.527 27.743 ( 4.276 12.134 -6.746) 14.527 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 3.293 3.293 4.318) 6.350 2.378 ( 2.901 2.901 3.287) 5.258 2.505 ( 4.639 4.639 -5.146) 8.338 2.688 ( -3.729 -3.729 -7.013) 8.774 2.909 ( 5.618 5.618 6.839) 10.483 3.121 ( -4.307 -4.307 8.643) 10.573 3.279 ( 1.520 1.520 -6.807) 7.139 3.491 ( -6.158 -6.158 -3.842) 9.519 3.748 ( 1.019 1.019 4.668) 4.885 3.838 ( -2.567 -2.567 2.808) 4.590 4.455 ( 2.437 2.437 1.113) 3.622 4.483 ( 1.475 1.475 -0.477) 2.139 23.345 ( 1.010 1.010 -0.708) 1.595 23.540 ( -8.550 -8.550 -0.624) 12.108 25.001 ( -1.067 -1.067 0.711) 1.668 25.101 ( -6.010 -6.010 0.917) 8.548 27.821 ( 7.907 7.907 -6.139) 12.756 27.917 ( 3.591 3.591 -8.029) 9.500 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -0.411 3.168 3.890) 5.034 2.403 ( 0.411 3.168 3.890) 5.034 2.604 ( -4.794 1.262 -6.070) 7.837 2.604 ( 4.794 1.262 -6.070) 7.837 3.022 ( -5.469 1.332 7.874) 9.679 3.022 ( 5.469 1.332 7.874) 9.679 3.355 ( -6.047 -3.481 -5.398) 8.821 3.355 ( 6.047 -3.481 -5.398) 8.821 3.786 ( -2.449 -1.555 3.885) 4.849 3.786 ( 2.449 -1.555 3.885) 4.849 4.492 ( -0.808 1.735 0.074) 1.915 4.492 ( 0.808 1.735 0.074) 1.915 23.405 ( -4.935 -4.077 -0.718) 6.441 23.405 ( 4.935 -4.077 -0.718) 6.441 25.015 ( -2.504 -3.464 0.940) 4.376 25.015 ( 2.504 -3.464 0.940) 4.376 27.926 ( -2.504 6.143 -7.220) 9.805 27.926 ( 2.504 6.143 -7.220) 9.805 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 0.000 0.000 4.083) 4.083 2.431 ( 0.000 0.000 4.083) 4.083 2.625 ( 0.000 0.000 -6.342) 6.342 2.625 ( 0.000 0.000 -6.342) 6.342 3.040 ( 0.000 0.000 8.896) 8.896 3.040 ( 0.000 0.000 8.896) 8.896 3.308 ( 0.000 0.000 -6.271) 6.271 3.308 ( 0.000 0.000 -6.271) 6.271 3.770 ( 0.000 0.000 4.211) 4.211 3.770 ( 0.000 0.000 4.211) 4.211 4.512 ( 0.000 0.000 -0.273) 0.273 4.512 ( 0.000 0.000 -0.273) 0.273 23.365 ( 0.000 0.000 -0.769) 0.769 23.365 ( 0.000 0.000 -0.769) 0.769 24.979 ( 0.000 0.000 1.124) 1.124 24.979 ( 0.000 0.000 1.124) 1.124 27.988 ( 0.000 0.000 -7.390) 7.390 27.988 ( 0.000 0.000 -7.390) 7.390 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.000 0.000 21.678) 21.678 0.950 ( 0.000 0.000 21.678) 21.678 1.267 ( 0.000 0.000 29.945) 29.945 2.274 ( 0.000 0.000 -13.583) 13.583 2.274 ( -0.000 -0.000 -13.583) 13.583 2.723 ( 0.000 0.000 -15.948) 15.948 3.616 ( -0.000 -0.000 6.815) 6.815 3.616 ( 0.000 0.000 6.815) 6.815 3.814 ( 0.000 0.000 -6.371) 6.371 3.943 ( 0.000 0.000 -3.101) 3.101 3.943 ( 0.000 0.000 -3.101) 3.101 4.652 ( -0.000 0.000 7.340) 7.340 23.344 ( 0.000 -0.000 -0.585) 0.585 23.344 ( 0.000 0.000 -0.585) 0.585 25.263 ( 0.000 0.000 0.082) 0.082 25.741 ( 0.000 0.000 -0.854) 0.854 25.741 ( 0.000 -0.000 -0.854) 0.854 30.246 ( -0.000 0.000 0.354) 0.354 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.785 0.000 22.344) 22.358 1.075 ( 11.795 0.000 18.823) 22.213 1.578 ( 24.483 0.000 21.939) 32.874 2.266 ( -2.578 0.000 -16.423) 16.624 2.307 ( 3.264 0.000 -13.048) 13.450 2.810 ( 9.417 0.000 -11.788) 15.087 3.304 ( -17.925 0.000 8.019) 19.637 3.602 ( -1.403 0.000 6.512) 6.662 3.826 ( -3.847 0.000 -6.213) 7.307 3.913 ( -2.978 0.000 -2.937) 4.183 4.159 ( 14.870 0.000 -0.602) 14.882 4.626 ( -1.740 0.000 7.176) 7.384 23.388 ( 4.340 0.000 -0.587) 4.380 23.953 ( 50.553 0.000 -16.322) 53.123 25.258 ( -0.458 0.000 0.212) 0.504 25.703 ( -3.735 0.000 -0.860) 3.833 25.772 ( 3.069 0.000 -0.907) 3.200 29.694 ( -48.666 0.000 10.679) 49.824 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 11.623 0.000 11.103) 16.074 1.379 ( 17.719 0.000 13.891) 22.515 2.091 ( 16.072 0.000 0.633) 16.084 2.191 ( 5.491 0.000 -0.330) 5.501 2.401 ( 5.992 0.000 -11.574) 13.033 2.971 ( -7.898 0.000 8.061) 11.285 3.109 ( 11.152 0.000 -8.574) 14.067 3.559 ( -2.864 0.000 5.636) 6.321 3.710 ( -7.158 0.000 -8.176) 10.867 3.824 ( -5.921 0.000 -2.449) 6.408 4.411 ( 9.492 0.000 5.802) 11.125 4.623 ( 2.528 0.000 4.363) 5.042 23.515 ( 8.349 0.000 -0.594) 8.370 24.950 ( 43.483 0.000 -23.564) 49.457 25.246 ( -0.664 0.000 0.470) 0.813 25.593 ( -7.289 0.000 -0.873) 7.342 25.854 ( 4.862 0.000 -1.624) 5.126 28.601 ( -55.568 0.000 15.508) 57.691 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 18.409 0.000 0.610) 18.419 1.756 ( 19.575 0.000 9.800) 21.891 2.036 ( -4.145 0.000 -14.602) 15.178 2.540 ( 7.827 0.000 -9.465) 12.282 2.605 ( 10.364 0.000 12.831) 16.493 2.838 ( 4.974 0.000 9.168) 10.430 3.336 ( 3.459 0.000 -8.022) 8.736 3.487 ( -4.382 0.000 4.266) 6.115 3.604 ( 0.984 0.000 -8.446) 8.503 3.677 ( -8.757 0.000 -1.645) 8.910 4.525 ( 3.496 0.000 8.248) 8.959 4.742 ( 7.841 0.000 3.347) 8.526 23.717 ( 11.714 0.000 -0.615) 11.730 25.233 ( -0.376 0.000 -0.158) 0.408 25.415 ( -10.473 0.000 -0.881) 10.510 25.593 ( 19.803 0.000 -11.519) 22.909 25.969 ( 7.373 0.000 -6.770) 10.010 27.597 ( -43.532 0.000 8.376) 44.330 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 19.711 0.000 -4.517) 20.222 1.996 ( 0.449 0.000 -10.300) 10.310 2.147 ( 19.391 0.000 6.648) 20.498 2.516 ( -8.724 0.000 5.692) 10.416 2.706 ( 8.543 0.000 -7.034) 11.066 3.111 ( 0.293 0.000 -1.799) 1.822 3.275 ( 6.615 0.000 3.631) 7.546 3.384 ( -5.877 0.000 2.498) 6.386 3.477 ( -11.249 0.000 -0.519) 11.261 3.749 ( 7.856 0.000 -2.733) 8.318 4.608 ( 5.394 0.000 5.229) 7.512 4.878 ( 5.105 0.000 4.632) 6.893 23.977 ( 14.175 0.000 -0.654) 14.190 25.179 ( -13.084 0.000 -0.869) 13.113 25.237 ( 1.014 0.000 -1.025) 1.442 25.744 ( -2.173 0.000 0.771) 2.306 26.157 ( 9.671 0.000 -11.877) 15.317 26.902 ( -25.562 0.000 0.188) 25.563 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 7.354 0.000 -2.931) 7.916 2.106 ( 12.215 0.000 -7.777) 14.481 2.362 ( -4.398 0.000 1.204) 4.559 2.521 ( 17.852 0.000 4.043) 18.304 2.867 ( 6.763 0.000 -4.363) 8.048 2.875 ( -15.645 0.000 -10.066) 18.603 3.232 ( -11.391 0.000 0.522) 11.403 3.261 ( -7.453 0.000 0.744) 7.490 3.554 ( 13.224 0.000 9.188) 16.103 3.831 ( 0.070 0.000 3.013) 3.014 4.742 ( 7.510 0.000 2.934) 8.063 4.930 ( -0.053 0.000 4.271) 4.271 24.275 ( 15.555 0.000 -0.712) 15.571 24.898 ( -14.918 0.000 -0.833) 14.942 25.284 ( 4.010 0.000 -2.114) 4.533 25.601 ( -10.195 0.000 -0.159) 10.196 26.312 ( 6.043 0.000 -8.177) 10.168 26.560 ( -10.298 0.000 -3.443) 10.858 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -6.032 0.000 -0.223) 6.036 2.127 ( 6.032 0.000 -0.223) 6.036 2.544 ( -16.868 0.000 -9.491) 19.355 2.544 ( 16.868 0.000 -9.491) 19.355 2.838 ( -12.301 0.000 1.037) 12.345 2.838 ( 12.301 0.000 1.037) 12.345 3.131 ( -4.254 0.000 -0.659) 4.305 3.131 ( 4.254 0.000 -0.659) 4.305 3.758 ( -7.122 0.000 6.656) 9.749 3.758 ( 7.122 0.000 6.656) 9.749 4.876 ( -5.198 0.000 3.155) 6.080 4.876 ( 5.198 0.000 3.155) 6.080 24.590 ( -15.787 0.000 -0.776) 15.806 24.590 ( 15.787 0.000 -0.776) 15.806 25.406 ( -8.272 0.000 -2.163) 8.550 25.406 ( 8.272 0.000 -2.163) 8.550 26.419 ( -5.296 0.000 -5.185) 7.412 26.419 ( 5.296 0.000 -5.185) 7.412 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 4.456 4.456 18.146) 19.209 1.153 ( 9.085 9.085 18.113) 22.207 1.796 ( 19.060 19.060 17.653) 32.221 2.232 ( -3.039 -3.039 -15.325) 15.916 2.351 ( 3.665 3.665 -13.649) 14.600 2.891 ( 7.805 7.805 -8.618) 14.004 3.150 ( -10.528 -10.528 6.954) 16.432 3.643 ( 1.225 1.225 6.681) 6.902 3.743 ( -5.764 -5.764 -6.477) 10.411 3.978 ( 1.790 1.790 -2.867) 3.824 4.209 ( 6.015 6.015 0.885) 8.552 4.602 ( -1.670 -1.670 6.723) 7.126 23.314 ( -1.318 -1.318 -0.145) 1.870 24.493 ( 41.888 41.888 -22.244) 63.277 25.252 ( -0.609 -0.609 0.309) 0.915 25.607 ( -6.684 -6.684 -1.019) 9.507 25.861 ( 5.835 5.835 -0.875) 8.298 29.262 ( -38.922 -38.922 14.478) 56.917 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 12.078 8.986 8.739) 17.407 1.420 ( 16.521 4.585 14.371) 22.372 2.103 ( -1.108 -1.076 -14.826) 14.906 2.290 ( 20.310 11.668 14.306) 27.446 2.446 ( 6.039 4.088 -12.514) 14.484 2.912 ( -8.064 -5.054 8.189) 12.555 3.146 ( 11.431 3.871 -8.682) 14.867 3.613 ( -5.462 -3.141 -4.629) 7.819 3.632 ( -3.314 2.305 3.182) 5.140 3.937 ( -5.179 8.126 -2.746) 10.020 4.370 ( 8.165 -3.872 6.048) 10.874 4.594 ( 1.684 -2.534 4.116) 5.118 23.373 ( 6.509 -9.375 -0.100) 11.413 25.235 ( -0.869 -0.904 0.226) 1.274 25.307 ( 34.897 28.461 -21.083) 49.722 25.453 ( -8.436 -10.458 -1.326) 13.502 25.985 ( 6.571 9.814 -2.164) 12.008 28.356 ( -47.459 -22.788 13.878) 54.445 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 17.292 8.176 0.742) 19.142 1.776 ( 18.200 2.109 9.988) 20.867 2.041 ( -2.070 0.500 -13.117) 13.289 2.570 ( 7.107 3.209 -8.417) 11.475 2.645 ( 1.442 1.962 7.083) 7.490 2.864 ( 13.163 4.047 10.300) 17.197 3.288 ( -1.864 -4.369 -7.227) 8.649 3.554 ( -4.829 5.817 4.840) 8.977 3.577 ( 5.726 -0.166 -6.901) 8.968 3.790 ( -9.358 8.481 -2.143) 12.810 4.489 ( 4.187 -3.635 8.001) 9.734 4.688 ( 6.943 -5.098 2.922) 9.096 23.552 ( 11.139 -12.947 -0.277) 17.081 25.219 ( -0.682 -1.547 0.104) 1.693 25.249 ( -11.208 -13.251 -0.996) 17.384 25.803 ( 12.349 15.653 -6.311) 20.913 26.146 ( 10.579 15.655 -10.073) 21.411 27.488 ( -37.569 -9.970 5.965) 39.324 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 18.156 5.595 -3.275) 19.279 1.992 ( 2.392 0.062 -8.105) 8.451 2.183 ( 17.162 2.949 6.030) 18.428 2.519 ( -7.228 0.355 4.438) 8.489 2.735 ( 7.974 2.750 -7.613) 11.363 3.083 ( -7.283 -3.285 -7.022) 10.637 3.277 ( 13.902 2.183 8.910) 16.656 3.441 ( -6.417 5.256 3.030) 8.831 3.572 ( -12.113 7.653 -0.963) 14.360 3.741 ( 7.273 -0.423 -2.190) 7.607 4.580 ( 5.574 -2.670 4.960) 7.925 4.818 ( 5.159 -5.900 4.251) 8.916 23.805 ( 13.963 -14.409 -0.460) 20.069 25.001 ( -13.397 -14.908 -0.897) 20.063 25.220 ( 0.954 -1.735 -0.728) 2.109 25.837 ( -6.659 5.650 2.058) 8.972 26.365 ( 9.402 18.204 -11.979) 23.734 26.912 ( -19.543 1.759 -1.594) 19.687 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 6.196 1.927 -1.889) 6.758 2.120 ( 11.628 1.453 -6.925) 13.612 2.352 ( -2.088 -0.417 2.801) 3.519 2.576 ( 16.214 4.622 2.531) 17.049 2.817 ( -10.020 -3.074 -7.340) 12.796 2.916 ( 2.734 2.712 -6.406) 7.475 3.298 ( -8.898 5.204 0.443) 10.317 3.315 ( -11.074 5.511 0.790) 12.395 3.568 ( 12.096 1.513 8.286) 14.740 3.818 ( 0.184 -1.058 2.688) 2.894 4.711 ( 7.032 -2.996 2.951) 8.194 4.876 ( 0.414 -5.341 4.103) 6.748 24.101 ( 15.411 -15.084 -0.615) 21.573 24.718 ( -14.881 -15.468 -0.815) 21.479 25.269 ( 4.210 -1.794 -1.707) 4.884 25.622 ( -12.580 0.214 0.088) 12.582 26.505 ( 5.015 17.074 -8.319) 19.643 26.673 ( -6.473 10.846 -4.182) 13.305 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -5.633 1.006 0.256) 5.728 2.136 ( 5.633 1.006 0.256) 5.728 2.529 ( -15.130 -1.004 -7.691) 17.003 2.529 ( 15.130 -1.004 -7.691) 17.003 2.887 ( -11.682 4.158 0.045) 12.400 2.887 ( 11.682 4.158 0.045) 12.400 3.179 ( -3.314 4.511 -0.556) 5.625 3.179 ( 3.314 4.511 -0.556) 5.625 3.754 ( -6.414 -0.249 5.874) 8.701 3.754 ( 6.414 -0.249 5.874) 8.701 4.833 ( -4.537 -4.191 3.180) 6.947 4.833 ( 4.537 -4.191 3.180) 6.947 24.412 ( -15.639 -15.433 -0.729) 21.984 24.412 ( 15.639 -15.433 -0.729) 21.984 25.399 ( -9.033 -1.431 -1.800) 9.321 25.399 ( 9.033 -1.431 -1.800) 9.321 26.584 ( -3.506 15.013 -5.639) 16.416 26.584 ( 3.506 15.013 -5.639) 16.416 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 13.676 13.676 3.978) 19.746 1.578 ( 11.232 11.232 13.915) 21.118 2.068 ( -1.653 -1.653 -14.191) 14.383 2.545 ( 5.763 5.763 -13.656) 15.903 2.587 ( 14.138 14.138 11.826) 23.230 2.820 ( -1.754 -1.754 7.850) 8.233 3.228 ( 2.254 2.254 -6.826) 7.534 3.532 ( -1.170 -1.170 -7.606) 7.783 3.700 ( 1.499 1.499 6.077) 6.436 4.083 ( 3.381 3.381 -2.097) 5.220 4.290 ( -1.461 -1.461 7.881) 8.147 4.547 ( -1.419 -1.419 2.920) 3.543 23.262 ( -1.006 -1.006 0.498) 1.507 25.208 ( -3.502 -3.502 0.185) 4.956 25.218 ( -10.686 -10.686 -0.906) 15.140 25.844 ( 20.058 20.058 -10.040) 30.090 26.213 ( 13.974 13.974 -8.503) 21.514 27.799 ( -30.025 -30.025 7.990) 43.206 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 14.796 13.220 0.420) 19.846 1.847 ( 14.273 5.293 10.024) 18.227 2.060 ( 1.918 1.645 -9.558) 9.886 2.626 ( -4.130 -1.144 3.727) 5.679 2.673 ( 5.923 4.522 -11.027) 13.308 3.020 ( 14.426 9.594 7.088) 18.719 3.187 ( -3.837 -4.485 -4.014) 7.138 3.599 ( 5.985 2.067 -4.519) 7.779 3.681 ( -3.116 5.809 5.291) 8.453 3.986 ( -9.883 10.825 0.106) 14.658 4.380 ( 6.936 -7.339 6.937) 12.251 4.561 ( 3.178 -6.705 1.664) 7.605 23.325 ( 6.829 -8.172 0.348) 10.655 24.951 ( -13.845 -15.807 -1.036) 21.039 25.181 ( -1.181 -2.287 0.185) 2.580 26.025 ( -0.826 4.523 2.859) 5.414 26.530 ( 15.275 20.588 -13.662) 29.049 27.268 ( -20.847 -9.828 -0.760) 23.060 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 14.414 9.298 -1.239) 17.197 2.016 ( 3.572 2.722 -4.788) 6.564 2.243 ( 13.814 2.877 6.765) 15.648 2.533 ( -2.839 1.171 2.273) 3.821 2.806 ( 6.301 4.092 -8.854) 11.612 2.995 ( -8.178 -4.937 -8.505) 12.790 3.370 ( 13.400 6.260 7.968) 16.800 3.571 ( -6.440 6.897 3.863) 10.196 3.673 ( -5.132 0.270 1.481) 5.348 3.803 ( -3.222 8.431 -1.414) 9.135 4.508 ( 6.144 -4.341 4.296) 8.663 4.656 ( 5.126 -9.770 2.939) 11.418 23.514 ( 11.624 -12.953 -0.068) 17.404 24.666 ( -14.652 -17.694 -0.857) 22.989 25.171 ( 0.513 -2.996 -0.395) 3.066 25.861 ( -13.681 -3.974 3.311) 14.627 26.769 ( 8.631 20.005 -9.767) 23.876 27.011 ( -5.870 8.627 -6.333) 12.206 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 4.186 4.067 -0.978) 5.917 2.166 ( 9.059 3.264 -3.648) 10.297 2.357 ( 0.810 0.994 4.120) 4.315 2.671 ( 12.546 4.106 1.194) 13.255 2.763 ( -7.631 -1.775 -5.983) 9.858 2.982 ( 5.644 3.659 -6.356) 9.255 3.411 ( -7.635 5.564 1.270) 9.532 3.431 ( -12.692 4.296 1.447) 13.477 3.622 ( 8.655 4.242 6.027) 11.368 3.810 ( -0.258 1.096 1.282) 1.706 4.630 ( 5.762 -4.849 2.969) 8.095 4.729 ( 1.769 -8.836 3.562) 9.690 23.774 ( 14.114 -15.904 -0.413) 21.267 24.368 ( -15.082 -18.241 -0.718) 23.680 25.212 ( 3.910 -3.664 -1.057) 5.462 25.569 ( -13.950 -5.367 0.358) 14.951 26.889 ( 3.898 19.258 -6.794) 20.790 26.959 ( -0.871 16.980 -7.264) 18.489 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -4.391 2.768 1.011) 5.288 2.172 ( 4.391 2.768 1.011) 5.288 2.517 ( -11.900 -0.103 -4.822) 12.840 2.517 ( 11.900 -0.103 -4.822) 12.840 2.976 ( -10.329 4.338 -0.016) 11.203 2.976 ( 10.329 4.338 -0.016) 11.203 3.285 ( -2.294 5.130 -0.505) 5.642 3.285 ( 2.294 5.130 -0.505) 5.642 3.760 ( -4.773 1.320 3.705) 6.185 3.760 ( 4.773 1.320 3.705) 6.185 4.719 ( -2.749 -6.813 3.192) 8.010 4.719 ( 2.749 -6.813 3.192) 8.010 24.067 ( -15.053 -17.610 -0.606) 23.175 24.067 ( 15.053 -17.610 -0.606) 23.175 25.338 ( -8.916 -4.481 -1.116) 10.040 25.338 ( 8.916 -4.481 -1.116) 10.040 26.940 ( -1.471 19.038 -6.571) 20.193 26.940 ( 1.471 19.038 -6.571) 20.193 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 11.529 11.529 -3.029) 16.583 1.996 ( 9.335 9.335 11.110) 17.254 2.119 ( 5.109 5.109 -4.612) 8.572 2.580 ( -2.299 -2.299 3.246) 4.595 2.784 ( 5.887 5.887 -12.578) 15.084 3.021 ( -6.484 -6.484 -7.648) 11.941 3.295 ( 11.459 11.459 7.884) 18.022 3.638 ( 1.118 1.118 -0.744) 1.747 3.757 ( 1.337 1.337 5.389) 5.711 4.168 ( -3.969 -3.969 7.804) 9.613 4.232 ( 3.841 3.841 -1.462) 5.625 4.464 ( -2.229 -2.229 1.127) 3.348 23.248 ( 0.360 0.360 0.348) 0.617 24.632 ( -15.973 -15.973 -0.896) 22.608 25.135 ( -2.025 -2.025 0.090) 2.865 25.964 ( -9.824 -9.824 4.833) 14.710 26.889 ( 14.392 14.392 -9.020) 22.263 27.170 ( 0.483 0.483 -8.709) 8.736 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 7.768 5.459 -6.929) 11.754 2.138 ( 5.601 9.521 6.102) 12.619 2.300 ( 9.308 2.898 6.788) 11.879 2.573 ( 3.640 3.196 0.823) 4.913 2.859 ( -5.269 -1.892 -7.086) 9.031 2.924 ( 4.130 0.883 -10.204) 11.044 3.497 ( 7.484 5.853 3.825) 10.242 3.608 ( -4.942 -2.932 3.709) 6.839 3.734 ( -3.004 5.661 5.234) 8.274 3.974 ( -8.533 6.509 0.994) 10.779 4.410 ( 8.194 -5.625 2.274) 10.196 4.477 ( 3.041 -5.847 1.576) 6.776 23.325 ( 6.880 -5.706 -0.073) 8.939 24.318 ( -15.348 -16.795 -0.724) 22.763 25.109 ( -0.344 -2.991 -0.134) 3.014 25.703 ( -14.637 -10.764 2.648) 18.361 27.105 ( 7.974 13.531 -4.348) 16.297 27.240 ( 4.604 12.872 -12.411) 18.464 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 4.302 4.967 -3.041) 7.240 2.254 ( 3.937 5.451 2.063) 7.034 2.390 ( 3.383 2.138 4.600) 6.097 2.690 ( -6.383 -1.635 -3.866) 7.639 2.793 ( 12.103 4.280 1.139) 12.888 3.051 ( 6.340 3.014 -6.817) 9.785 3.443 ( -10.095 -2.432 3.848) 11.074 3.499 ( -7.317 2.666 0.286) 7.793 3.732 ( 3.937 5.973 4.196) 8.294 3.871 ( -2.949 3.900 0.018) 4.890 4.533 ( 4.255 -4.470 2.806) 6.779 4.553 ( 3.415 -7.762 2.486) 8.837 23.506 ( 10.865 -10.508 -0.451) 15.121 24.021 ( -14.373 -16.105 -0.641) 21.596 25.132 ( 2.880 -4.138 -0.366) 5.055 25.429 ( -12.125 -8.146 0.584) 14.619 27.231 ( 4.909 15.168 -5.085) 16.734 27.305 ( 1.570 16.208 -10.460) 19.354 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -2.867 4.696 0.977) 5.588 2.248 ( 2.867 4.696 0.977) 5.588 2.524 ( -8.542 0.622 -1.830) 8.758 2.524 ( 8.542 0.622 -1.830) 8.758 3.051 ( -9.745 3.139 1.405) 10.334 3.051 ( 9.745 3.139 1.405) 10.334 3.349 ( -4.532 0.962 -1.239) 4.796 3.349 ( 4.532 0.962 -1.239) 4.796 3.812 ( -3.416 3.446 1.807) 5.178 3.812 ( 3.416 3.446 1.807) 5.178 4.583 ( -0.587 -6.172 2.867) 6.831 4.583 ( 0.587 -6.172 2.867) 6.831 23.747 ( -13.067 -13.976 -0.607) 19.143 23.747 ( 13.067 -13.976 -0.607) 19.143 25.233 ( -7.391 -5.755 -0.296) 9.372 25.233 ( 7.391 -5.755 -0.296) 9.372 27.301 ( -1.968 16.426 -7.569) 18.192 27.301 ( 1.968 16.426 -7.569) 18.192 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 5.684 5.684 -6.174) 10.136 2.305 ( 6.079 6.079 8.598) 12.159 2.361 ( 3.193 3.193 5.176) 6.869 2.680 ( 7.162 7.162 0.670) 10.151 2.774 ( -4.094 -4.094 -4.539) 7.357 2.993 ( 4.352 4.352 -10.244) 11.951 3.509 ( -5.882 -5.882 4.501) 9.458 3.588 ( 1.162 1.162 1.733) 2.388 3.805 ( 1.085 1.085 4.801) 5.040 3.989 ( -4.149 -4.149 2.556) 6.400 4.374 ( 3.104 3.104 -1.137) 4.535 4.437 ( 0.824 0.824 2.743) 2.980 23.283 ( 1.179 1.179 -0.410) 1.716 24.003 ( -14.662 -14.662 -0.632) 20.745 25.062 ( -1.526 -1.526 0.113) 2.162 25.472 ( -11.543 -11.543 1.571) 16.400 27.334 ( 9.794 9.794 -4.312) 14.506 27.461 ( 8.563 8.563 -12.465) 17.379 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 4.956 5.404 -3.974) 8.341 2.370 ( 0.806 5.742 3.902) 6.989 2.436 ( 4.541 2.341 5.070) 7.198 2.649 ( -5.542 -2.286 -2.611) 6.539 2.899 ( 10.940 6.297 3.232) 13.030 3.095 ( 5.763 1.402 -7.577) 9.622 3.363 ( -7.937 -5.032 4.483) 10.412 3.513 ( -8.340 -1.650 -1.293) 8.599 3.821 ( 1.655 2.322 3.833) 4.777 3.914 ( -2.770 0.155 1.632) 3.219 4.455 ( 3.664 -1.279 0.255) 3.889 4.477 ( 2.247 -1.118 2.519) 3.556 23.359 ( 6.159 -4.291 -0.693) 7.538 23.735 ( -12.194 -12.474 -0.663) 17.456 25.058 ( 1.327 -3.068 0.329) 3.359 25.264 ( -9.023 -7.995 0.876) 12.087 27.496 ( 6.268 11.194 -6.199) 14.249 27.574 ( 2.843 10.485 -10.640) 15.206 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -2.375 5.687 -0.097) 6.164 2.354 ( 2.375 5.687 -0.097) 6.164 2.537 ( -5.475 0.599 1.127) 5.621 2.537 ( 5.475 0.599 1.127) 5.621 3.102 ( -8.062 1.987 2.467) 8.662 3.102 ( 8.062 1.987 2.467) 8.662 3.331 ( -7.600 -2.491 -2.547) 8.393 3.331 ( 7.600 -2.491 -2.547) 8.393 3.865 ( -2.386 1.203 2.297) 3.524 3.865 ( 2.386 1.203 2.297) 3.524 4.498 ( -0.481 -1.952 1.598) 2.568 4.498 ( 0.481 -1.952 1.598) 2.568 23.518 ( -9.550 -8.940 -0.744) 13.103 23.518 ( 9.550 -8.940 -0.744) 13.103 25.121 ( -5.152 -5.148 0.535) 7.303 25.121 ( 5.152 -5.148 0.535) 7.303 27.580 ( -2.103 11.399 -8.445) 14.342 27.580 ( 2.103 11.399 -8.445) 14.342 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 4.982 4.982 -3.381) 7.815 2.461 ( 2.371 2.371 0.071) 3.353 2.483 ( 2.902 2.902 6.914) 8.040 2.600 ( -2.642 -2.642 -0.110) 3.738 3.037 ( 6.937 6.937 5.252) 11.128 3.122 ( 2.124 2.124 -8.251) 8.781 3.258 ( -4.955 -4.955 3.470) 7.820 3.423 ( -7.099 -7.099 -1.408) 10.138 3.840 ( 0.632 0.632 4.068) 4.165 3.897 ( -1.513 -1.513 2.763) 3.495 4.471 ( 1.696 1.696 -0.665) 2.489 4.483 ( 1.048 1.048 1.462) 2.082 23.328 ( 0.906 0.906 -0.886) 1.558 23.525 ( -8.684 -8.684 -0.778) 12.306 25.019 ( -0.645 -0.645 0.886) 1.271 25.123 ( -5.844 -5.844 1.128) 8.341 27.673 ( 6.492 6.492 -7.667) 11.961 27.722 ( 4.361 4.361 -10.099) 11.833 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -2.135 4.586 -1.658) 5.323 2.461 ( 2.135 4.586 -1.658) 5.323 2.544 ( -2.890 0.072 3.516) 4.551 2.544 ( 2.890 0.072 3.516) 4.551 3.136 ( -3.410 1.657 0.479) 3.822 3.136 ( 3.410 1.657 0.479) 3.822 3.264 ( -7.438 -3.734 -0.705) 8.353 3.264 ( 7.438 -3.734 -0.705) 8.353 3.864 ( -1.602 -0.771 3.409) 3.844 3.864 ( 1.602 -0.771 3.409) 3.844 4.494 ( -0.285 0.797 0.129) 0.856 4.494 ( 0.285 0.797 0.129) 0.856 23.388 ( -5.006 -4.194 -0.897) 6.592 23.388 ( 5.007 -4.194 -0.897) 6.592 25.038 ( -2.621 -3.025 1.164) 4.169 25.038 ( 2.621 -3.025 1.164) 4.169 27.751 ( -1.308 5.733 -9.054) 10.796 27.751 ( 1.308 5.733 -9.054) 10.796 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -0.000 -0.000 -4.357) 4.357 2.515 ( 0.000 0.000 -4.357) 4.357 2.540 ( 0.000 0.000 6.381) 6.381 2.540 ( 0.000 0.000 6.381) 6.381 3.164 ( 0.000 0.000 -7.546) 7.546 3.164 ( 0.000 0.000 -7.546) 7.546 3.211 ( -0.000 -0.000 7.462) 7.462 3.211 ( 0.000 0.000 7.462) 7.462 3.853 ( 0.000 0.000 3.660) 3.660 3.853 ( 0.000 0.000 3.660) 3.660 4.505 ( 0.000 0.000 -0.372) 0.372 4.505 ( 0.000 0.000 -0.372) 0.372 23.347 ( 0.000 0.000 -0.960) 0.960 23.347 ( 0.000 0.000 -0.960) 0.960 25.007 ( 0.000 0.000 1.399) 1.399 25.007 ( 0.000 0.000 1.399) 1.399 27.809 ( 0.000 0.000 -9.274) 9.274 27.809 ( 0.000 0.000 -9.274) 9.274 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.000 0.000 13.234) 13.234 1.321 ( 0.000 0.000 13.234) 13.234 1.837 ( 0.000 0.000 26.736) 26.736 2.009 ( 0.000 0.000 -10.601) 10.601 2.009 ( 0.000 0.000 -10.601) 10.601 2.336 ( 0.000 0.000 -22.266) 22.266 3.731 ( 0.000 0.000 -1.990) 1.990 3.744 ( 0.000 0.000 5.627) 5.627 3.744 ( 0.000 0.000 5.627) 5.627 3.867 ( 0.000 -0.000 -4.219) 4.219 3.867 ( 0.000 0.000 -4.219) 4.219 4.753 ( 0.000 0.000 2.581) 2.581 23.335 ( -0.000 0.000 -0.261) 0.261 23.335 ( 0.000 0.000 -0.261) 0.261 25.264 ( 0.000 0.000 0.036) 0.036 25.727 ( -0.000 0.000 -0.380) 0.380 25.727 ( 0.000 0.000 -0.380) 0.380 30.252 ( -0.000 -0.000 0.158) 0.158 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -0.943 0.000 21.332) 21.353 1.410 ( 8.521 0.000 12.241) 14.915 1.774 ( -2.407 0.000 -12.194) 12.429 2.053 ( 4.294 0.000 -10.185) 11.053 2.123 ( 11.471 0.000 11.856) 16.497 2.524 ( 15.870 0.000 -15.404) 22.116 3.421 ( -15.813 0.000 3.308) 16.156 3.725 ( -1.973 0.000 5.380) 5.731 3.733 ( -5.698 0.000 -2.725) 6.317 3.841 ( -2.600 0.000 -4.024) 4.790 4.152 ( 17.855 0.000 -0.161) 17.856 4.725 ( -2.259 0.000 2.562) 3.416 23.379 ( 4.338 0.000 -0.261) 4.346 23.772 ( 39.215 0.000 -3.719) 39.391 25.262 ( -0.254 0.000 0.106) 0.275 25.690 ( -3.744 0.000 -0.383) 3.764 25.759 ( 2.968 0.000 -0.397) 2.994 29.807 ( -41.501 0.000 2.186) 41.558 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.401 0.000 18.237) 18.241 1.640 ( 14.001 0.000 10.054) 17.237 1.741 ( -1.275 0.000 -19.921) 19.962 2.175 ( 7.796 0.000 -9.051) 11.945 2.487 ( 22.960 0.000 14.055) 26.920 2.877 ( 18.131 0.000 -10.765) 21.086 3.133 ( -12.846 0.000 4.405) 13.580 3.580 ( -8.847 0.000 -4.050) 9.730 3.665 ( -3.956 0.000 4.660) 6.113 3.763 ( -5.176 0.000 -3.446) 6.218 4.489 ( 15.283 0.000 1.951) 15.407 4.686 ( -1.130 0.000 1.713) 2.052 23.506 ( 8.339 0.000 -0.264) 8.343 24.655 ( 43.806 0.000 -6.865) 44.340 25.255 ( -0.253 0.000 0.285) 0.381 25.579 ( -7.299 0.000 -0.389) 7.310 25.833 ( 4.028 0.000 -0.538) 4.064 28.779 ( -56.798 0.000 3.727) 56.920 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 9.191 0.000 7.606) 11.930 1.741 ( 1.724 0.000 -12.823) 12.939 1.948 ( 16.387 0.000 7.700) 18.106 2.356 ( 10.075 0.000 -7.443) 12.526 2.830 ( -4.617 0.000 8.698) 9.848 2.991 ( 11.569 0.000 3.204) 12.004 3.202 ( 10.505 0.000 -3.193) 10.980 3.444 ( 0.260 0.000 -6.328) 6.334 3.567 ( -5.918 0.000 3.517) 6.884 3.635 ( -7.659 0.000 -2.510) 8.059 4.656 ( 0.989 0.000 4.024) 4.144 4.778 ( 10.581 0.000 0.410) 10.589 23.707 ( 11.691 0.000 -0.274) 11.694 25.214 ( 1.690 0.000 -1.319) 2.144 25.401 ( -10.472 0.000 -0.392) 10.480 25.436 ( 27.780 0.000 -3.431) 27.991 25.897 ( 1.847 0.000 -1.451) 2.349 27.692 ( -49.385 0.000 1.917) 49.422 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 15.405 0.000 0.380) 15.410 1.816 ( 5.711 0.000 -6.457) 8.620 2.280 ( 16.680 0.000 5.502) 17.564 2.568 ( 10.992 0.000 -5.574) 12.325 2.626 ( -11.239 0.000 4.195) 11.996 2.990 ( -11.435 0.000 -5.202) 12.563 3.429 ( -7.897 0.000 1.918) 8.126 3.443 ( 15.052 0.000 8.158) 17.120 3.460 ( -9.688 0.000 -1.147) 9.756 3.658 ( 13.552 0.000 -5.445) 14.604 4.690 ( 3.140 0.000 2.368) 3.933 4.946 ( 5.633 0.000 1.821) 5.920 23.966 ( 14.136 0.000 -0.291) 14.139 25.165 ( -13.066 0.000 -0.387) 13.071 25.217 ( 0.306 0.000 -0.732) 0.794 25.801 ( -0.300 0.000 4.801) 4.810 25.950 ( 10.880 0.000 -8.586) 13.860 26.889 ( -29.679 0.000 -0.758) 29.689 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 9.267 0.000 -1.351) 9.365 1.986 ( 15.877 0.000 -3.390) 16.235 2.409 ( -9.989 0.000 2.406) 10.275 2.603 ( 15.301 0.000 3.402) 15.675 2.712 ( -15.518 0.000 -5.294) 16.396 2.781 ( 9.733 0.000 -3.489) 10.340 3.241 ( -10.597 0.000 0.242) 10.600 3.271 ( -8.970 0.000 0.265) 8.973 3.700 ( 10.355 0.000 4.727) 11.383 3.849 ( 4.723 0.000 -0.564) 4.756 4.791 ( 6.714 0.000 1.486) 6.876 4.995 ( -0.664 0.000 1.830) 1.947 24.264 ( 15.506 0.000 -0.317) 15.509 24.885 ( -14.881 0.000 -0.371) 14.886 25.250 ( 3.509 0.000 -1.039) 3.660 25.610 ( -13.264 0.000 0.661) 13.280 26.180 ( 9.443 0.000 -4.016) 10.262 26.502 ( -11.331 0.000 -1.788) 11.472 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -6.911 0.000 0.504) 6.930 2.132 ( 6.911 0.000 0.504) 6.930 2.399 ( -13.950 0.000 -4.254) 14.584 2.399 ( 13.950 0.000 -4.254) 14.584 2.855 ( -7.007 0.000 0.497) 7.024 2.855 ( 7.007 0.000 0.497) 7.024 3.121 ( -3.264 0.000 -0.329) 3.281 3.121 ( 3.264 0.000 -0.329) 3.281 3.849 ( -4.222 0.000 2.310) 4.812 3.849 ( 4.222 0.000 2.310) 4.812 4.926 ( -5.859 0.000 1.470) 6.041 4.926 ( 5.859 0.000 1.470) 6.041 24.578 ( -15.738 0.000 -0.346) 15.742 24.578 ( 15.738 0.000 -0.346) 15.742 25.374 ( -9.236 0.000 -0.877) 9.278 25.374 ( 9.236 0.000 -0.877) 9.278 26.337 ( -6.983 0.000 -2.396) 7.382 26.337 ( 6.983 0.000 -2.396) 7.382 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -0.267 -0.267 21.696) 21.699 1.485 ( 7.650 7.650 12.703) 16.686 1.762 ( -0.951 -0.951 -19.096) 19.143 2.082 ( 3.451 3.451 -11.041) 12.072 2.246 ( 12.349 12.349 13.791) 22.253 2.661 ( 12.301 12.301 -12.228) 21.264 3.270 ( -11.120 -11.120 3.742) 16.165 3.641 ( -6.664 -6.664 -3.162) 9.941 3.762 ( 0.746 0.746 4.617) 4.736 3.912 ( 2.317 2.317 -3.187) 4.571 4.221 ( 8.270 8.270 0.315) 11.699 4.697 ( -2.363 -2.363 2.477) 4.159 23.312 ( -1.037 -1.037 -0.080) 1.469 24.233 ( 37.026 37.026 -5.672) 52.669 25.257 ( -0.473 -0.473 0.152) 0.685 25.591 ( -6.782 -6.782 -0.454) 9.603 25.849 ( 5.756 5.756 -0.348) 8.148 29.421 ( -36.142 -36.142 3.194) 51.212 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 2.916 4.496 16.081) 16.951 1.697 ( 12.017 5.432 9.712) 16.378 1.746 ( 0.682 0.760 -16.801) 16.832 2.192 ( 7.360 1.963 -10.603) 13.055 2.591 ( 20.347 9.764 12.554) 25.826 2.949 ( 14.515 6.435 -9.662) 18.586 3.053 ( -9.375 -6.188 4.398) 12.063 3.494 ( -7.487 -6.109 -3.948) 10.438 3.737 ( -3.150 4.595 4.132) 6.937 3.877 ( -4.953 9.309 -2.850) 10.924 4.453 ( 12.882 -3.286 2.094) 13.458 4.654 ( -1.455 -2.957 1.635) 3.679 23.371 ( 6.414 -8.707 -0.050) 10.815 25.024 ( 37.923 30.456 -6.828) 49.116 25.246 ( -0.046 -0.784 0.262) 0.827 25.435 ( -8.900 -10.856 -0.493) 14.047 25.961 ( 5.135 9.090 -0.528) 10.453 28.517 ( -50.319 -24.685 3.443) 56.153 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 9.856 7.543 7.432) 14.466 1.752 ( 2.262 1.506 -11.958) 12.263 1.999 ( 15.852 4.669 8.616) 18.637 2.367 ( 9.968 1.225 -8.927) 13.437 2.804 ( -7.711 -2.806 6.257) 10.320 3.008 ( 9.805 1.431 1.177) 9.978 3.209 ( 8.351 1.024 1.778) 8.599 3.429 ( 6.128 0.339 -6.933) 9.260 3.643 ( -6.135 6.223 3.630) 9.462 3.739 ( -8.564 9.228 -2.618) 12.859 4.619 ( 1.470 -3.621 4.216) 5.749 4.718 ( 9.601 -5.895 0.067) 11.266 23.548 ( 10.997 -12.420 -0.117) 16.590 25.217 ( -0.915 -0.872 -0.187) 1.278 25.233 ( -11.229 -13.480 -0.444) 17.550 25.693 ( 25.965 22.649 -3.326) 34.615 26.035 ( 1.788 10.397 -2.210) 10.778 27.554 ( -43.437 -12.885 1.259) 45.325 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 14.466 6.991 1.153) 16.108 1.834 ( 5.823 2.122 -6.298) 8.836 2.323 ( 16.313 3.838 6.353) 17.922 2.577 ( 9.283 0.780 -5.560) 10.849 2.615 ( -8.190 -0.799 2.604) 8.631 2.946 ( -10.650 -3.805 -4.826) 12.296 3.457 ( 12.130 1.670 7.015) 14.112 3.498 ( -7.411 6.183 2.680) 10.016 3.545 ( -9.962 7.538 -1.476) 12.580 3.665 ( 12.376 0.935 -4.650) 13.253 4.659 ( 3.386 -3.024 2.272) 5.077 4.880 ( 5.813 -6.420 1.707) 8.828 23.798 ( 13.829 -14.092 -0.195) 19.745 24.987 ( -13.330 -14.932 -0.401) 20.021 25.207 ( 0.202 -1.290 -0.464) 1.386 25.907 ( -8.150 6.372 4.232) 11.177 26.152 ( 13.158 18.390 -8.022) 23.993 26.878 ( -22.750 -0.140 -1.181) 22.781 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 8.353 1.714 -2.134) 8.790 2.029 ( 14.695 4.462 -1.712) 15.452 2.413 ( -8.843 0.481 2.377) 9.169 2.643 ( 15.036 3.681 3.425) 15.854 2.691 ( -13.234 -1.606 -4.083) 13.943 2.803 ( 9.550 2.007 -4.487) 10.741 3.303 ( -10.963 5.645 0.065) 12.331 3.326 ( -9.892 5.131 0.309) 11.148 3.700 ( 9.436 0.062 4.189) 10.324 3.837 ( 4.157 -1.109 -0.361) 4.318 4.760 ( 6.399 -3.017 1.470) 7.225 4.938 ( -0.053 -5.567 1.778) 5.845 24.091 ( 15.303 -14.916 -0.265) 21.372 24.705 ( -14.815 -15.419 -0.362) 21.386 25.241 ( 3.692 -1.273 -0.833) 3.993 25.632 ( -15.530 0.211 0.565) 15.541 26.368 ( 8.151 16.777 -4.178) 19.115 26.608 ( -7.281 10.223 -1.852) 12.687 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -6.650 1.165 0.354) 6.761 2.143 ( 6.650 1.165 0.354) 6.761 2.415 ( -12.377 1.606 -3.226) 12.891 2.415 ( 12.377 1.606 -3.226) 12.891 2.888 ( -6.163 3.144 0.063) 6.919 2.888 ( 6.163 3.144 0.063) 6.919 3.170 ( -2.685 4.632 -0.266) 5.361 3.170 ( 2.685 4.632 -0.266) 5.361 3.835 ( -3.857 -1.231 2.077) 4.550 3.835 ( 3.857 -1.231 2.077) 4.550 4.883 ( -5.113 -4.163 1.479) 6.757 4.883 ( 5.113 -4.163 1.479) 6.757 24.401 ( -15.561 -15.340 -0.319) 21.853 24.401 ( 15.561 -15.340 -0.319) 21.853 25.372 ( -9.811 -1.016 -0.755) 9.892 25.372 ( 9.811 -1.016 -0.755) 9.892 26.496 ( -5.246 14.435 -2.566) 15.572 26.496 ( 5.246 14.435 -2.566) 15.572 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 8.251 8.251 11.304) 16.247 1.763 ( 2.015 2.015 -15.165) 15.430 1.865 ( 10.450 10.450 13.239) 19.842 2.265 ( 5.538 5.538 -12.950) 15.134 2.807 ( 6.231 6.231 9.737) 13.133 2.933 ( -0.290 -0.290 0.027) 0.412 3.117 ( 7.848 7.848 -2.082) 11.292 3.394 ( -2.071 -2.071 -5.182) 5.953 3.796 ( 0.942 0.942 2.967) 3.252 4.043 ( 3.950 3.950 -1.515) 5.788 4.401 ( 0.500 0.500 2.941) 3.025 4.589 ( -2.907 -2.907 1.091) 4.254 23.269 ( -0.869 -0.869 0.198) 1.245 25.198 ( -12.547 -12.547 -0.480) 17.750 25.217 ( -1.685 -1.685 0.180) 2.390 25.672 ( 30.765 30.765 -5.093) 43.806 26.131 ( 7.255 7.255 -1.413) 10.356 27.893 ( -34.882 -34.882 2.000) 49.371 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 9.992 9.589 5.398) 14.864 1.828 ( 4.700 7.281 -9.226) 12.658 2.112 ( 13.983 6.228 11.854) 19.361 2.412 ( 9.086 3.607 -12.575) 15.928 2.730 ( -6.981 -4.154 3.945) 9.030 2.997 ( -2.947 -3.221 -3.915) 5.864 3.282 ( 11.275 6.587 7.997) 15.312 3.485 ( 9.604 4.899 -6.292) 12.483 3.767 ( -3.901 5.453 2.694) 7.225 3.968 ( -9.319 12.920 -1.060) 15.966 4.505 ( 6.124 -8.825 4.866) 11.792 4.570 ( 2.828 -7.002 -1.077) 7.628 23.330 ( 6.561 -7.899 0.146) 10.270 24.935 ( -13.716 -15.756 -0.461) 20.895 25.183 ( -1.537 -2.249 0.071) 2.725 26.112 ( 4.690 10.063 6.091) 12.663 26.281 ( 14.019 18.761 -10.641) 25.724 27.252 ( -26.099 -14.668 -0.547) 29.943 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 8.823 4.539 -2.032) 10.127 1.962 ( 8.883 11.905 -0.927) 14.882 2.408 ( 14.926 4.000 8.906) 17.835 2.581 ( -4.612 -0.476 0.542) 4.668 2.624 ( 8.993 2.185 -7.672) 12.021 2.862 ( -8.745 -4.266 -4.097) 10.557 3.503 ( 8.523 2.692 4.605) 10.055 3.621 ( -4.565 3.794 0.149) 5.938 3.691 ( 0.408 6.021 1.781) 6.292 3.761 ( -6.384 10.441 -2.577) 12.506 4.578 ( 3.962 -4.666 2.120) 6.477 4.700 ( 6.511 -11.244 1.210) 13.050 23.513 ( 11.311 -12.768 -0.024) 17.057 24.652 ( -14.521 -17.609 -0.383) 22.828 25.165 ( -0.047 -2.734 -0.214) 2.742 25.931 ( -17.035 -4.740 2.765) 17.897 26.579 ( 12.127 22.056 -6.657) 26.036 26.933 ( -6.906 6.206 -1.778) 9.453 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 8.232 3.181 -2.439) 9.156 2.154 ( 8.797 7.605 0.596) 11.644 2.431 ( -5.685 1.411 2.200) 6.257 2.661 ( -9.756 -1.119 -2.012) 10.024 2.732 ( 14.654 4.709 3.125) 15.706 2.855 ( 10.717 3.034 -5.763) 12.541 3.428 ( -11.141 5.632 0.355) 12.489 3.444 ( -11.235 5.518 0.207) 12.519 3.719 ( 6.228 2.534 3.024) 7.372 3.820 ( 2.495 0.011 -0.190) 2.502 4.678 ( 5.473 -4.890 1.432) 7.478 4.785 ( 1.758 -9.394 1.586) 9.688 23.767 ( 13.904 -15.818 -0.175) 21.061 24.357 ( -14.992 -18.159 -0.320) 23.550 25.195 ( 3.527 -3.121 -0.511) 4.738 25.578 ( -16.192 -5.388 0.376) 17.069 26.756 ( 6.070 20.274 -4.384) 21.613 26.871 ( -1.342 14.910 -2.078) 15.114 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -6.271 2.482 -0.088) 6.745 2.180 ( 6.271 2.482 -0.088) 6.745 2.462 ( -8.846 3.057 -1.018) 9.414 2.462 ( 8.846 3.057 -1.018) 9.414 2.967 ( -4.713 4.437 -0.447) 6.489 2.967 ( 4.713 4.437 -0.447) 6.489 3.277 ( -1.943 5.060 -0.236) 5.426 3.277 ( 1.943 5.060 -0.236) 5.426 3.814 ( -2.848 -0.298 1.442) 3.206 3.814 ( 2.848 -0.298 1.442) 3.206 4.769 ( -3.081 -6.883 1.471) 7.684 4.769 ( 3.081 -6.883 1.471) 7.684 24.057 ( -14.946 -17.548 -0.265) 23.052 24.057 ( 14.946 -17.548 -0.265) 23.052 25.321 ( -9.427 -3.908 -0.491) 10.217 25.321 ( 9.428 -3.908 -0.491) 10.217 26.838 ( -2.504 18.275 -2.944) 18.679 26.838 ( 2.504 18.275 -2.944) 18.679 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 6.562 6.562 -1.625) 9.422 2.053 ( 12.809 12.809 -1.776) 18.202 2.245 ( 7.852 7.852 13.292) 17.320 2.519 ( 7.099 7.099 -13.639) 16.935 2.646 ( -4.130 -4.130 2.543) 6.370 2.902 ( -5.720 -5.720 -3.658) 8.879 3.434 ( 7.619 7.619 5.171) 11.952 3.597 ( 5.451 5.451 -2.693) 8.166 3.837 ( 1.049 1.049 2.234) 2.682 4.206 ( 4.051 4.051 -0.833) 5.789 4.283 ( -5.803 -5.803 3.200) 8.808 4.482 ( -1.792 -1.792 0.510) 2.586 23.254 ( 0.133 0.133 0.147) 0.239 24.618 ( -15.829 -15.829 -0.397) 22.389 25.137 ( -2.163 -2.163 0.046) 3.059 26.062 ( -11.816 -11.816 3.825) 17.143 26.688 ( 18.237 18.237 -7.672) 26.907 27.073 ( -2.420 -2.420 -1.913) 3.920 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 7.315 5.589 -2.860) 9.640 2.236 ( 5.659 14.239 2.744) 15.567 2.460 ( 9.811 1.055 8.737) 13.180 2.586 ( 1.455 1.645 0.695) 2.304 2.691 ( 9.657 4.285 -10.014) 14.557 2.781 ( -5.940 -3.747 -2.969) 7.625 3.552 ( 2.927 1.661 1.400) 3.645 3.653 ( -1.694 0.413 0.995) 2.007 3.818 ( -1.424 5.234 2.612) 6.021 3.976 ( -12.132 9.378 -0.436) 15.341 4.452 ( 8.958 -10.815 1.405) 14.113 4.502 ( 3.395 -3.691 0.732) 5.068 23.324 ( 6.529 -5.890 -0.032) 8.793 24.307 ( -15.243 -16.689 -0.322) 22.604 25.107 ( -0.560 -2.782 -0.067) 2.838 25.750 ( -17.077 -12.012 1.561) 20.937 26.977 ( 10.797 17.153 -5.715) 21.058 27.101 ( 3.398 9.517 -2.153) 10.332 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 7.475 4.807 -2.215) 9.159 2.306 ( 0.624 6.844 1.698) 7.079 2.475 ( -0.491 3.144 2.647) 4.139 2.648 ( -6.200 -0.221 -0.457) 6.221 2.823 ( 14.368 4.524 2.353) 15.246 2.916 ( 11.669 2.853 -5.995) 13.426 3.473 ( -10.330 -1.376 -0.075) 10.421 3.518 ( -10.063 1.762 1.080) 10.274 3.809 ( 0.958 5.338 3.186) 6.290 3.858 ( -0.914 3.901 -1.354) 4.229 4.580 ( 4.035 -4.724 1.458) 6.381 4.590 ( 4.201 -8.947 1.029) 9.937 23.499 ( 10.655 -10.651 -0.198) 15.067 24.012 ( -14.345 -16.079 -0.286) 21.550 25.126 ( 2.759 -3.570 -0.180) 4.515 25.439 ( -13.372 -8.017 0.323) 15.594 27.130 ( 4.877 16.538 -4.340) 17.780 27.164 ( 2.364 13.798 -2.658) 14.249 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -5.891 3.775 -0.688) 7.030 2.242 ( 5.891 3.775 -0.688) 7.030 2.531 ( -5.135 3.638 1.166) 6.400 2.531 ( 5.135 3.638 1.166) 6.400 3.052 ( -4.446 3.650 -0.598) 5.784 3.052 ( 4.446 3.650 -0.598) 5.784 3.335 ( -3.554 0.401 -0.271) 3.587 3.335 ( 3.554 0.401 -0.271) 3.587 3.841 ( -1.407 2.872 0.828) 3.304 3.841 ( 1.407 2.872 0.828) 3.304 4.628 ( -0.475 -6.740 1.306) 6.882 4.628 ( 0.475 -6.740 1.306) 6.882 23.737 ( -13.016 -14.045 -0.269) 19.150 23.737 ( 13.016 -14.045 -0.269) 19.150 25.228 ( -7.712 -5.092 -0.139) 9.242 25.228 ( 7.712 -5.092 -0.139) 9.242 27.183 ( -0.664 15.678 -3.376) 16.052 27.183 ( 0.664 15.678 -3.376) 16.052 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 6.733 6.733 -2.376) 9.814 2.436 ( 1.085 1.085 1.864) 2.414 2.485 ( 4.472 4.472 8.045) 10.234 2.685 ( 6.559 6.559 0.737) 9.306 2.719 ( 0.598 0.598 -1.765) 1.957 2.793 ( 6.025 6.025 -8.473) 12.016 3.540 ( -3.667 -3.667 0.062) 5.186 3.636 ( -2.762 -2.762 1.752) 4.280 3.875 ( 0.819 0.819 1.898) 2.224 4.031 ( -4.790 -4.790 1.292) 6.896 4.355 ( 3.275 3.275 -0.593) 4.669 4.482 ( 1.084 1.084 1.311) 2.018 23.276 ( 0.894 0.894 -0.182) 1.278 23.994 ( -14.637 -14.637 -0.281) 20.701 25.063 ( -1.343 -1.343 0.049) 1.901 25.498 ( -12.377 -12.377 0.788) 17.522 27.252 ( 10.430 10.430 -4.360) 15.381 27.281 ( 8.029 8.029 -3.234) 11.807 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 6.418 5.959 -1.818) 8.945 2.403 ( -2.878 2.898 0.038) 4.085 2.553 ( 2.449 4.077 4.832) 6.780 2.649 ( -2.703 0.216 1.194) 2.963 2.916 ( 9.114 4.101 -2.306) 10.257 2.975 ( 12.731 4.203 -2.105) 13.571 3.396 ( -9.824 -5.948 -0.251) 11.487 3.517 ( -9.010 -1.769 0.958) 9.232 3.882 ( 0.467 1.886 1.896) 2.714 3.935 ( -3.053 2.232 0.379) 3.801 4.459 ( 4.984 -3.004 0.134) 5.821 4.517 ( 1.667 -1.653 1.173) 2.624 23.348 ( 6.026 -4.492 -0.309) 7.523 23.725 ( -12.258 -12.533 -0.295) 17.533 25.063 ( 1.477 -2.552 0.142) 2.952 25.277 ( -9.429 -7.784 0.398) 12.233 27.399 ( 4.688 10.287 -2.876) 11.665 27.409 ( 4.394 10.511 -4.660) 12.308 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -4.763 4.546 -1.211) 6.695 2.327 ( 4.763 4.546 -1.211) 6.695 2.599 ( -2.323 3.010 2.835) 4.742 2.599 ( 2.323 3.010 2.835) 4.742 3.096 ( -6.823 0.264 -1.541) 7.000 3.096 ( 6.823 0.264 -1.541) 7.000 3.317 ( -8.297 -1.158 0.360) 8.385 3.317 ( 8.297 -1.158 0.360) 8.385 3.899 ( -1.148 2.042 0.914) 2.514 3.899 ( 1.148 2.042 0.914) 2.514 4.524 ( -1.345 -3.248 0.757) 3.596 4.524 ( 1.345 -3.248 0.757) 3.596 23.506 ( -9.586 -9.071 -0.332) 13.202 23.506 ( 9.586 -9.071 -0.332) 13.202 25.129 ( -5.339 -4.548 0.231) 7.017 25.129 ( 5.339 -4.548 0.231) 7.017 27.449 ( -0.309 10.797 -3.770) 11.440 27.449 ( 0.309 10.797 -3.770) 11.440 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 5.406 5.406 -1.478) 7.787 2.434 ( 0.356 0.356 -1.291) 1.386 2.616 ( 2.186 2.186 5.121) 5.981 2.652 ( 0.013 0.013 2.663) 2.663 2.973 ( 2.942 2.942 -5.450) 6.857 3.103 ( 6.449 6.449 1.297) 9.213 3.258 ( -6.265 -6.265 -1.148) 8.935 3.446 ( -5.350 -5.350 1.680) 7.750 3.899 ( 0.359 0.359 1.558) 1.639 3.938 ( -1.210 -1.210 1.135) 2.054 4.460 ( 1.906 1.906 -0.327) 2.715 4.506 ( -0.032 -0.032 0.680) 0.682 23.314 ( 0.823 0.823 -0.395) 1.229 23.512 ( -8.792 -8.792 -0.346) 12.439 25.032 ( -0.307 -0.307 0.394) 0.586 25.140 ( -5.713 -5.713 0.496) 8.095 27.554 ( 5.322 5.322 -3.393) 8.256 27.564 ( 5.012 5.012 -4.550) 8.422 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -2.576 3.743 -1.475) 4.777 2.414 ( 2.576 3.743 -1.475) 4.777 2.645 ( -0.826 1.528 3.945) 4.310 2.645 ( 0.826 1.528 3.945) 4.310 3.064 ( -6.099 -2.609 -3.717) 7.604 3.064 ( 6.099 -2.609 -3.717) 7.604 3.311 ( -7.619 0.428 2.142) 7.925 3.311 ( 7.619 0.428 2.142) 7.925 3.912 ( -1.077 -0.324 1.285) 1.708 3.912 ( 1.077 -0.324 1.285) 1.708 4.496 ( -1.219 -0.049 0.074) 1.222 4.496 ( 1.219 -0.049 0.074) 1.222 23.374 ( -5.065 -4.287 -0.400) 6.648 23.374 ( 5.065 -4.287 -0.400) 6.648 25.056 ( -2.707 -2.667 0.515) 3.835 25.056 ( 2.707 -2.667 0.515) 3.835 27.611 ( -0.315 5.393 -4.048) 6.751 27.611 ( 0.315 5.393 -4.048) 6.751 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 0.000 0.000 -1.515) 1.515 2.455 ( 0.000 0.000 -1.515) 1.515 2.660 ( 0.000 0.000 4.392) 4.392 2.660 ( 0.000 0.000 4.392) 4.392 3.031 ( 0.000 0.000 -4.667) 4.667 3.031 ( 0.000 0.000 -4.667) 4.667 3.318 ( 0.000 0.000 2.869) 2.869 3.318 ( 0.000 0.000 2.869) 2.869 3.905 ( 0.000 0.000 1.379) 1.379 3.905 ( 0.000 0.000 1.379) 1.379 4.499 ( 0.000 0.000 -0.178) 0.178 4.499 ( 0.000 0.000 -0.178) 0.178 23.332 ( 0.000 0.000 -0.428) 0.428 23.332 ( 0.000 0.000 -0.428) 0.428 25.028 ( 0.000 0.000 0.621) 0.621 25.028 ( 0.000 0.000 0.621) 0.621 27.664 ( 0.000 0.000 -4.148) 4.148 27.664 ( 0.000 0.000 -4.148) 4.148 =================== 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 3/18144 10.0 711.810 711.810 575.540 -0.000 0.000 0.000 3/18144 20.0 143.810 143.810 84.097 -0.000 0.000 0.000 3/18144 30.0 57.785 57.785 33.624 -0.000 0.000 0.000 3/18144 40.0 36.914 36.914 22.177 0.000 0.000 0.000 3/18144 50.0 28.375 28.375 17.332 0.000 0.000 0.000 3/18144 60.0 23.607 23.607 14.513 0.000 0.000 0.000 3/18144 70.0 20.432 20.432 12.586 0.000 0.000 0.000 3/18144 80.0 18.097 18.097 11.151 0.000 0.000 0.000 3/18144 90.0 16.277 16.277 10.025 0.000 0.000 0.000 3/18144 100.0 14.803 14.803 9.112 0.000 0.000 0.000 3/18144 110.0 13.579 13.579 8.353 0.000 0.000 0.000 3/18144 120.0 12.541 12.541 7.710 0.000 0.000 0.000 3/18144 130.0 11.647 11.647 7.156 0.000 0.000 0.000 3/18144 140.0 10.867 10.867 6.672 0.000 0.000 0.000 3/18144 150.0 10.179 10.179 6.245 0.000 0.000 0.000 3/18144 160.0 9.566 9.566 5.864 0.000 0.000 0.000 3/18144 170.0 9.016 9.016 5.523 0.000 0.000 0.000 3/18144 180.0 8.519 8.519 5.214 0.000 0.000 0.000 3/18144 190.0 8.069 8.069 4.933 0.000 0.000 0.000 3/18144 200.0 7.658 7.658 4.677 0.000 0.000 0.000 3/18144 210.0 7.282 7.282 4.443 0.000 0.000 0.000 3/18144 220.0 6.937 6.937 4.228 0.000 0.000 0.000 3/18144 230.0 6.619 6.619 4.030 0.000 0.000 0.000 3/18144 240.0 6.326 6.326 3.847 0.000 0.000 0.000 3/18144 250.0 6.056 6.056 3.679 0.000 0.000 0.000 3/18144 260.0 5.805 5.805 3.523 0.000 0.000 0.000 3/18144 270.0 5.572 5.572 3.378 0.000 0.000 0.000 3/18144 280.0 5.355 5.355 3.243 0.000 0.000 0.000 3/18144 290.0 5.154 5.154 3.118 0.000 0.000 0.000 3/18144 300.0 4.966 4.966 3.001 0.000 0.000 0.000 3/18144 310.0 4.790 4.790 2.892 0.000 0.000 0.000 3/18144 320.0 4.625 4.625 2.790 0.000 0.000 0.000 3/18144 330.0 4.471 4.471 2.695 0.000 0.000 0.000 3/18144 340.0 4.327 4.327 2.605 0.000 0.000 0.000 3/18144 350.0 4.190 4.190 2.521 0.000 0.000 0.000 3/18144 360.0 4.062 4.062 2.442 0.000 0.000 0.000 3/18144 370.0 3.942 3.942 2.368 0.000 0.000 0.000 3/18144 380.0 3.828 3.828 2.298 0.000 0.000 0.000 3/18144 390.0 3.720 3.720 2.232 0.000 0.000 0.000 3/18144 400.0 3.618 3.618 2.169 0.000 0.000 0.000 3/18144 410.0 3.521 3.521 2.110 0.000 0.000 0.000 3/18144 420.0 3.430 3.430 2.054 0.000 0.000 0.000 3/18144 430.0 3.342 3.342 2.001 0.000 0.000 0.000 3/18144 440.0 3.260 3.260 1.950 0.000 0.000 0.000 3/18144 450.0 3.181 3.181 1.902 0.000 0.000 0.000 3/18144 460.0 3.106 3.106 1.856 0.000 0.000 0.000 3/18144 470.0 3.034 3.034 1.812 0.000 0.000 0.000 3/18144 480.0 2.966 2.966 1.771 0.000 0.000 0.000 3/18144 490.0 2.900 2.900 1.731 0.000 0.000 0.000 3/18144 500.0 2.837 2.837 1.693 0.000 0.000 0.000 3/18144 510.0 2.778 2.778 1.656 0.000 0.000 0.000 3/18144 520.0 2.720 2.720 1.621 0.000 0.000 0.000 3/18144 530.0 2.665 2.665 1.588 0.000 0.000 0.000 3/18144 540.0 2.612 2.612 1.556 0.000 0.000 0.000 3/18144 550.0 2.561 2.561 1.525 0.000 0.000 0.000 3/18144 560.0 2.512 2.512 1.496 0.000 0.000 0.000 3/18144 570.0 2.465 2.465 1.467 0.000 0.000 0.000 3/18144 580.0 2.420 2.420 1.440 0.000 0.000 0.000 3/18144 590.0 2.376 2.376 1.413 0.000 0.000 0.000 3/18144 600.0 2.334 2.334 1.388 0.000 0.000 0.000 3/18144 610.0 2.294 2.294 1.364 0.000 0.000 0.000 3/18144 620.0 2.255 2.255 1.340 0.000 0.000 0.000 3/18144 630.0 2.217 2.217 1.317 0.000 0.000 0.000 3/18144 640.0 2.180 2.180 1.295 0.000 0.000 0.000 3/18144 650.0 2.145 2.145 1.274 0.000 0.000 0.000 3/18144 660.0 2.110 2.110 1.253 0.000 0.000 0.000 3/18144 670.0 2.077 2.077 1.233 0.000 0.000 0.000 3/18144 680.0 2.045 2.045 1.214 0.000 0.000 0.000 3/18144 690.0 2.014 2.014 1.195 0.000 0.000 0.000 3/18144 700.0 1.984 1.984 1.177 0.000 0.000 0.000 3/18144 710.0 1.955 1.955 1.160 0.000 0.000 0.000 3/18144 720.0 1.926 1.926 1.143 0.000 0.000 0.000 3/18144 730.0 1.899 1.899 1.126 0.000 0.000 0.000 3/18144 740.0 1.872 1.872 1.110 0.000 0.000 0.000 3/18144 750.0 1.846 1.846 1.094 0.000 0.000 0.000 3/18144 760.0 1.820 1.820 1.079 0.000 0.000 0.000 3/18144 770.0 1.796 1.796 1.064 0.000 0.000 0.000 3/18144 780.0 1.772 1.772 1.050 0.000 0.000 0.000 3/18144 790.0 1.749 1.749 1.036 0.000 0.000 0.000 3/18144 800.0 1.726 1.726 1.023 0.000 0.000 0.000 3/18144 810.0 1.704 1.704 1.009 0.000 0.000 0.000 3/18144 820.0 1.682 1.682 0.997 0.000 0.000 0.000 3/18144 830.0 1.661 1.661 0.984 0.000 0.000 0.000 3/18144 840.0 1.641 1.641 0.972 0.000 0.000 0.000 3/18144 850.0 1.621 1.621 0.960 0.000 0.000 0.000 3/18144 860.0 1.601 1.601 0.948 0.000 0.000 0.000 3/18144 870.0 1.582 1.582 0.937 0.000 0.000 0.000 3/18144 880.0 1.564 1.564 0.926 0.000 0.000 0.000 3/18144 890.0 1.546 1.546 0.915 0.000 0.000 0.000 3/18144 900.0 1.528 1.528 0.904 0.000 0.000 0.000 3/18144 910.0 1.511 1.511 0.894 0.000 0.000 0.000 3/18144 920.0 1.494 1.494 0.884 0.000 0.000 0.000 3/18144 930.0 1.477 1.477 0.874 0.000 0.000 0.000 3/18144 940.0 1.461 1.461 0.864 0.000 0.000 0.000 3/18144 950.0 1.445 1.445 0.855 0.000 0.000 0.000 3/18144 960.0 1.430 1.430 0.846 0.000 0.000 0.000 3/18144 970.0 1.415 1.415 0.837 0.000 0.000 0.000 3/18144 980.0 1.400 1.400 0.828 0.000 0.000 0.000 3/18144 990.0 1.385 1.385 0.819 0.000 0.000 0.000 3/18144 1000.0 1.371 1.371 0.811 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:51:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|