----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:16:33]------------------------- 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 4.184929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.184929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.287066340000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Br 0.50000000000000 0.00000000000000 0.64592733881687 79.904 4 Br 0.00000000000000 0.50000000000000 0.35407266118313 79.904 *5 Sr 0.00000000000000 0.50000000000000 0.81348302786281 87.620 6 Sr 0.50000000000000 0.00000000000000 0.18651697213719 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.184929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.184929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.287066340000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Br 0.50000000000000 0.00000000000000 0.64592733881687 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.35407266118313 79.904 > 4 *5 Sr 0.00000000000000 0.50000000000000 0.81348302786281 87.620 > 5 6 Sr 0.50000000000000 0.00000000000000 0.18651697213719 87.620 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.554789430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.554789430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.574132680000000 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Br 0.16666666666667 0.00000000000000 0.32296366940844 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.32296366940844 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.32296366940844 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.32296366940844 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.32296366940844 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.32296366940844 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.32296366940844 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.32296366940844 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.32296366940844 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.82296366940844 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.82296366940844 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.82296366940844 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.82296366940844 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.82296366940844 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.82296366940844 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.82296366940844 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.82296366940844 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.82296366940844 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.17703633059156 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.17703633059156 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.17703633059156 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.17703633059156 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.17703633059156 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.17703633059156 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.17703633059156 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.17703633059156 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.17703633059156 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.67703633059156 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.67703633059156 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.67703633059156 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.67703633059156 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.67703633059156 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.67703633059156 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.67703633059156 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.67703633059156 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.67703633059156 79.904 > 4 *73 Sr 0.00000000000000 0.16666666666667 0.40674151393140 87.620 > 5 74 Sr 0.33333333333333 0.16666666666667 0.40674151393140 87.620 > 5 75 Sr 0.66666666666667 0.16666666666667 0.40674151393140 87.620 > 5 76 Sr 0.00000000000000 0.50000000000000 0.40674151393140 87.620 > 5 77 Sr 0.33333333333333 0.50000000000000 0.40674151393140 87.620 > 5 78 Sr 0.66666666666667 0.50000000000000 0.40674151393140 87.620 > 5 79 Sr 0.00000000000000 0.83333333333333 0.40674151393140 87.620 > 5 80 Sr 0.33333333333333 0.83333333333333 0.40674151393140 87.620 > 5 81 Sr 0.66666666666667 0.83333333333333 0.40674151393140 87.620 > 5 82 Sr 0.00000000000000 0.16666666666667 0.90674151393140 87.620 > 5 83 Sr 0.33333333333333 0.16666666666667 0.90674151393140 87.620 > 5 84 Sr 0.66666666666667 0.16666666666667 0.90674151393140 87.620 > 5 85 Sr 0.00000000000000 0.50000000000000 0.90674151393140 87.620 > 5 86 Sr 0.33333333333333 0.50000000000000 0.90674151393140 87.620 > 5 87 Sr 0.66666666666667 0.50000000000000 0.90674151393140 87.620 > 5 88 Sr 0.00000000000000 0.83333333333333 0.90674151393140 87.620 > 5 89 Sr 0.33333333333333 0.83333333333333 0.90674151393140 87.620 > 5 90 Sr 0.66666666666667 0.83333333333333 0.90674151393140 87.620 > 5 91 Sr 0.16666666666667 0.00000000000000 0.09325848606860 87.620 > 6 92 Sr 0.50000000000000 0.00000000000000 0.09325848606860 87.620 > 6 93 Sr 0.83333333333333 0.00000000000000 0.09325848606860 87.620 > 6 94 Sr 0.16666666666667 0.33333333333333 0.09325848606860 87.620 > 6 95 Sr 0.50000000000000 0.33333333333333 0.09325848606860 87.620 > 6 96 Sr 0.83333333333333 0.33333333333333 0.09325848606860 87.620 > 6 97 Sr 0.16666666666667 0.66666666666667 0.09325848606860 87.620 > 6 98 Sr 0.50000000000000 0.66666666666667 0.09325848606860 87.620 > 6 99 Sr 0.83333333333333 0.66666666666667 0.09325848606860 87.620 > 6 100 Sr 0.16666666666667 0.00000000000000 0.59325848606860 87.620 > 6 101 Sr 0.50000000000000 0.00000000000000 0.59325848606860 87.620 > 6 102 Sr 0.83333333333333 0.00000000000000 0.59325848606860 87.620 > 6 103 Sr 0.16666666666667 0.33333333333333 0.59325848606860 87.620 > 6 104 Sr 0.50000000000000 0.33333333333333 0.59325848606860 87.620 > 6 105 Sr 0.83333333333333 0.33333333333333 0.59325848606860 87.620 > 6 106 Sr 0.16666666666667 0.66666666666667 0.59325848606860 87.620 > 6 107 Sr 0.50000000000000 0.66666666666667 0.59325848606860 87.620 > 6 108 Sr 0.83333333333333 0.66666666666667 0.59325848606860 87.620 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3807251 0.0000000 0.0000000 0.0000000 3.3807251 0.0000000 0.0000000 0.0000000 3.2278925 -------------------------- Born effective charges -------------------------- 1 F -1.3348663 0.0000000 0.0000000 0.0000000 -1.3348663 0.0000000 0.0000000 0.0000000 -1.6257902 2 F -1.3348663 0.0000000 0.0000000 0.0000000 -1.3348663 0.0000000 0.0000000 0.0000000 -1.6257902 3 Br -1.2452815 0.0000000 0.0000000 0.0000000 -1.2452815 0.0000000 0.0000000 0.0000000 -1.0006307 4 Br -1.2452815 0.0000000 0.0000000 0.0000000 -1.2452815 0.0000000 0.0000000 0.0000000 -1.0006307 5 Sr 2.5801479 0.0000000 0.0000000 0.0000000 2.5801479 0.0000000 0.0000000 0.0000000 2.6264209 6 Sr 2.5801479 0.0000000 0.0000000 0.0000000 2.5801479 0.0000000 0.0000000 0.0000000 2.6264209 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.194 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.217 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:16:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:38]------------------------- 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 4.184929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.184929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.287066340000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Br 0.50000000000000 0.00000000000000 0.64592733881687 79.904 4 Br 0.00000000000000 0.50000000000000 0.35407266118313 79.904 5 Sr 0.00000000000000 0.50000000000000 0.81348302786281 87.620 6 Sr 0.50000000000000 0.00000000000000 0.18651697213719 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.554789430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.554789430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.574132680000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Br 0.16666666666667 0.00000000000000 0.32296366940844 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32296366940844 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32296366940844 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32296366940844 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32296366940844 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32296366940844 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32296366940844 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32296366940844 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32296366940844 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82296366940844 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82296366940844 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82296366940844 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82296366940844 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82296366940844 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82296366940844 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82296366940844 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82296366940844 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82296366940844 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17703633059156 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17703633059156 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17703633059156 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17703633059156 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17703633059156 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17703633059156 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17703633059156 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17703633059156 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17703633059156 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67703633059156 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67703633059156 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67703633059156 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67703633059156 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67703633059156 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67703633059156 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67703633059156 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67703633059156 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67703633059156 79.904 > 55 73 Sr 0.00000000000000 0.16666666666667 0.40674151393140 87.620 > 73 74 Sr 0.33333333333333 0.16666666666667 0.40674151393140 87.620 > 73 75 Sr 0.66666666666667 0.16666666666667 0.40674151393140 87.620 > 73 76 Sr 0.00000000000000 0.50000000000000 0.40674151393140 87.620 > 73 77 Sr 0.33333333333333 0.50000000000000 0.40674151393140 87.620 > 73 78 Sr 0.66666666666667 0.50000000000000 0.40674151393140 87.620 > 73 79 Sr 0.00000000000000 0.83333333333333 0.40674151393140 87.620 > 73 80 Sr 0.33333333333333 0.83333333333333 0.40674151393140 87.620 > 73 81 Sr 0.66666666666667 0.83333333333333 0.40674151393140 87.620 > 73 82 Sr 0.00000000000000 0.16666666666667 0.90674151393140 87.620 > 73 83 Sr 0.33333333333333 0.16666666666667 0.90674151393140 87.620 > 73 84 Sr 0.66666666666667 0.16666666666667 0.90674151393140 87.620 > 73 85 Sr 0.00000000000000 0.50000000000000 0.90674151393140 87.620 > 73 86 Sr 0.33333333333333 0.50000000000000 0.90674151393140 87.620 > 73 87 Sr 0.66666666666667 0.50000000000000 0.90674151393140 87.620 > 73 88 Sr 0.00000000000000 0.83333333333333 0.90674151393140 87.620 > 73 89 Sr 0.33333333333333 0.83333333333333 0.90674151393140 87.620 > 73 90 Sr 0.66666666666667 0.83333333333333 0.90674151393140 87.620 > 73 91 Sr 0.16666666666667 0.00000000000000 0.09325848606860 87.620 > 91 92 Sr 0.50000000000000 0.00000000000000 0.09325848606860 87.620 > 91 93 Sr 0.83333333333333 0.00000000000000 0.09325848606860 87.620 > 91 94 Sr 0.16666666666667 0.33333333333333 0.09325848606860 87.620 > 91 95 Sr 0.50000000000000 0.33333333333333 0.09325848606860 87.620 > 91 96 Sr 0.83333333333333 0.33333333333333 0.09325848606860 87.620 > 91 97 Sr 0.16666666666667 0.66666666666667 0.09325848606860 87.620 > 91 98 Sr 0.50000000000000 0.66666666666667 0.09325848606860 87.620 > 91 99 Sr 0.83333333333333 0.66666666666667 0.09325848606860 87.620 > 91 100 Sr 0.16666666666667 0.00000000000000 0.59325848606860 87.620 > 91 101 Sr 0.50000000000000 0.00000000000000 0.59325848606860 87.620 > 91 102 Sr 0.83333333333333 0.00000000000000 0.59325848606860 87.620 > 91 103 Sr 0.16666666666667 0.33333333333333 0.59325848606860 87.620 > 91 104 Sr 0.50000000000000 0.33333333333333 0.59325848606860 87.620 > 91 105 Sr 0.83333333333333 0.33333333333333 0.59325848606860 87.620 > 91 106 Sr 0.16666666666667 0.66666666666667 0.59325848606860 87.620 > 91 107 Sr 0.50000000000000 0.66666666666667 0.59325848606860 87.620 > 91 108 Sr 0.83333333333333 0.66666666666667 0.59325848606860 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3807251 0.0000000 0.0000000 0.0000000 3.3807251 0.0000000 0.0000000 0.0000000 3.2278925 -------------------------- Born effective charges -------------------------- 1 F -1.3348663 0.0000000 0.0000000 0.0000000 -1.3348663 0.0000000 0.0000000 0.0000000 -1.6257902 2 F -1.3348663 0.0000000 0.0000000 0.0000000 -1.3348663 0.0000000 0.0000000 0.0000000 -1.6257902 3 Br -1.2452815 0.0000000 0.0000000 0.0000000 -1.2452815 0.0000000 0.0000000 0.0000000 -1.0006307 4 Br -1.2452815 0.0000000 0.0000000 0.0000000 -1.2452815 0.0000000 0.0000000 0.0000000 -1.0006307 5 Sr 2.5801479 0.0000000 0.0000000 0.0000000 2.5801479 0.0000000 0.0000000 0.0000000 2.6264209 6 Sr 2.5801479 0.0000000 0.0000000 0.0000000 2.5801479 0.0000000 0.0000000 0.0000000 2.6264209 ---------------------------------------------------------------------------- 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 05:16:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:43]------------------------- 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 4.184929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.184929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.287066340000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Br 0.50000000000000 0.00000000000000 0.64592733881687 79.904 4 Br 0.00000000000000 0.50000000000000 0.35407266118313 79.904 5 Sr 0.00000000000000 0.50000000000000 0.81348302786281 87.620 6 Sr 0.50000000000000 0.00000000000000 0.18651697213719 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.554789430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.554789430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.574132680000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Br 0.16666666666667 0.00000000000000 0.32296366940844 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32296366940844 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32296366940844 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32296366940844 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32296366940844 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32296366940844 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32296366940844 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32296366940844 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32296366940844 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82296366940844 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82296366940844 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82296366940844 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82296366940844 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82296366940844 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82296366940844 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82296366940844 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82296366940844 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82296366940844 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17703633059156 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17703633059156 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17703633059156 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17703633059156 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17703633059156 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17703633059156 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17703633059156 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17703633059156 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17703633059156 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67703633059156 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67703633059156 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67703633059156 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67703633059156 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67703633059156 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67703633059156 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67703633059156 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67703633059156 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67703633059156 79.904 > 55 73 Sr 0.00000000000000 0.16666666666667 0.40674151393140 87.620 > 73 74 Sr 0.33333333333333 0.16666666666667 0.40674151393140 87.620 > 73 75 Sr 0.66666666666667 0.16666666666667 0.40674151393140 87.620 > 73 76 Sr 0.00000000000000 0.50000000000000 0.40674151393140 87.620 > 73 77 Sr 0.33333333333333 0.50000000000000 0.40674151393140 87.620 > 73 78 Sr 0.66666666666667 0.50000000000000 0.40674151393140 87.620 > 73 79 Sr 0.00000000000000 0.83333333333333 0.40674151393140 87.620 > 73 80 Sr 0.33333333333333 0.83333333333333 0.40674151393140 87.620 > 73 81 Sr 0.66666666666667 0.83333333333333 0.40674151393140 87.620 > 73 82 Sr 0.00000000000000 0.16666666666667 0.90674151393140 87.620 > 73 83 Sr 0.33333333333333 0.16666666666667 0.90674151393140 87.620 > 73 84 Sr 0.66666666666667 0.16666666666667 0.90674151393140 87.620 > 73 85 Sr 0.00000000000000 0.50000000000000 0.90674151393140 87.620 > 73 86 Sr 0.33333333333333 0.50000000000000 0.90674151393140 87.620 > 73 87 Sr 0.66666666666667 0.50000000000000 0.90674151393140 87.620 > 73 88 Sr 0.00000000000000 0.83333333333333 0.90674151393140 87.620 > 73 89 Sr 0.33333333333333 0.83333333333333 0.90674151393140 87.620 > 73 90 Sr 0.66666666666667 0.83333333333333 0.90674151393140 87.620 > 73 91 Sr 0.16666666666667 0.00000000000000 0.09325848606860 87.620 > 91 92 Sr 0.50000000000000 0.00000000000000 0.09325848606860 87.620 > 91 93 Sr 0.83333333333333 0.00000000000000 0.09325848606860 87.620 > 91 94 Sr 0.16666666666667 0.33333333333333 0.09325848606860 87.620 > 91 95 Sr 0.50000000000000 0.33333333333333 0.09325848606860 87.620 > 91 96 Sr 0.83333333333333 0.33333333333333 0.09325848606860 87.620 > 91 97 Sr 0.16666666666667 0.66666666666667 0.09325848606860 87.620 > 91 98 Sr 0.50000000000000 0.66666666666667 0.09325848606860 87.620 > 91 99 Sr 0.83333333333333 0.66666666666667 0.09325848606860 87.620 > 91 100 Sr 0.16666666666667 0.00000000000000 0.59325848606860 87.620 > 91 101 Sr 0.50000000000000 0.00000000000000 0.59325848606860 87.620 > 91 102 Sr 0.83333333333333 0.00000000000000 0.59325848606860 87.620 > 91 103 Sr 0.16666666666667 0.33333333333333 0.59325848606860 87.620 > 91 104 Sr 0.50000000000000 0.33333333333333 0.59325848606860 87.620 > 91 105 Sr 0.83333333333333 0.33333333333333 0.59325848606860 87.620 > 91 106 Sr 0.16666666666667 0.66666666666667 0.59325848606860 87.620 > 91 107 Sr 0.50000000000000 0.66666666666667 0.59325848606860 87.620 > 91 108 Sr 0.83333333333333 0.66666666666667 0.59325848606860 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3807251 0.0000000 0.0000000 0.0000000 3.3807251 0.0000000 0.0000000 0.0000000 3.2278925 -------------------------- Born effective charges -------------------------- 1 F -1.3348663 0.0000000 0.0000000 0.0000000 -1.3348663 0.0000000 0.0000000 0.0000000 -1.6257902 2 F -1.3348663 0.0000000 0.0000000 0.0000000 -1.3348663 0.0000000 0.0000000 0.0000000 -1.6257902 3 Br -1.2452815 0.0000000 0.0000000 0.0000000 -1.2452815 0.0000000 0.0000000 0.0000000 -1.0006307 4 Br -1.2452815 0.0000000 0.0000000 0.0000000 -1.2452815 0.0000000 0.0000000 0.0000000 -1.0006307 5 Sr 2.5801479 0.0000000 0.0000000 0.0000000 2.5801479 0.0000000 0.0000000 0.0000000 2.6264209 6 Sr 2.5801479 0.0000000 0.0000000 0.0000000 2.5801479 0.0000000 0.0000000 0.0000000 2.6264209 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.82, Number of G-points: 297, Lambda: 0.16 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: 0.00e+00 0.00e+00 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 2.725 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 -0.000 0.000) 0.000 3.006 ( -0.000 0.000 -0.000) 0.000 3.103 ( -0.000 0.000 0.000) 0.000 3.103 ( 0.000 -0.000 0.000) 0.000 3.312 ( -0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 -0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 -0.000 0.000) 0.000 6.542 ( 0.000 0.000 -0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.644 ( 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: 0.00e+00 0.00e+00 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| 0.476 ( 24.101 0.000 0.000) 24.101 0.500 ( 24.970 0.000 0.000) 24.970 0.818 ( 40.346 0.000 0.000) 40.346 2.680 ( -4.036 0.000 0.000) 4.036 2.738 ( 1.213 0.000 0.000) 1.213 3.107 ( 0.406 0.000 0.000) 0.406 3.121 ( 10.229 0.000 0.000) 10.229 3.175 ( -10.768 0.000 0.000) 10.768 3.783 ( -3.232 0.000 0.000) 3.232 3.809 ( 9.943 0.000 0.000) 9.943 3.864 ( 5.092 0.000 0.000) 5.092 4.733 ( -5.831 0.000 0.000) 5.831 6.571 ( 2.921 0.000 0.000) 2.921 6.920 ( 0.621 0.000 0.000) 0.621 8.226 ( -3.524 0.000 0.000) 3.524 8.233 ( -2.736 0.000 0.000) 2.736 8.616 ( -2.666 0.000 0.000) 2.666 8.800 ( -1.433 0.000 0.000) 1.433 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.961 ( 24.516 0.000 0.000) 24.516 0.991 ( 24.260 0.000 0.000) 24.260 1.591 ( 36.768 0.000 0.000) 36.768 2.580 ( -5.634 0.000 0.000) 5.634 2.772 ( 2.248 0.000 0.000) 2.248 2.946 ( -11.670 0.000 0.000) 11.670 3.117 ( 0.449 0.000 0.000) 0.449 3.347 ( 10.764 0.000 0.000) 10.764 3.687 ( -6.387 0.000 0.000) 6.387 4.000 ( 7.762 0.000 0.000) 7.762 4.034 ( 12.319 0.000 0.000) 12.319 4.585 ( -7.640 0.000 0.000) 7.640 6.658 ( 5.715 0.000 0.000) 5.715 6.940 ( 1.554 0.000 0.000) 1.554 8.118 ( -7.205 0.000 0.000) 7.205 8.152 ( -5.338 0.000 0.000) 5.338 8.546 ( -4.114 0.000 0.000) 4.114 8.753 ( -3.303 0.000 0.000) 3.303 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.448 ( 24.240 0.000 0.000) 24.240 1.464 ( 23.109 0.000 0.000) 23.109 2.262 ( 29.790 0.000 0.000) 29.790 2.468 ( -5.331 0.000 0.000) 5.331 2.725 ( -9.861 0.000 0.000) 9.861 2.825 ( 2.921 0.000 0.000) 2.921 3.122 ( -0.015 0.000 0.000) 0.015 3.508 ( 5.253 0.000 0.000) 5.253 3.530 ( -9.366 0.000 0.000) 9.366 4.018 ( -7.962 0.000 0.000) 7.962 4.346 ( 18.002 0.000 0.000) 18.002 4.534 ( 4.661 0.000 0.000) 4.661 6.797 ( 8.187 0.000 0.000) 8.187 6.984 ( 2.934 0.000 0.000) 2.934 7.945 ( -9.911 0.000 0.000) 9.911 8.022 ( -7.663 0.000 0.000) 7.663 8.459 ( -4.542 0.000 0.000) 4.542 8.667 ( -5.339 0.000 0.000) 5.339 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.909 ( 21.543 0.000 0.000) 21.543 1.911 ( 21.342 0.000 0.000) 21.342 2.391 ( -1.245 0.000 0.000) 1.245 2.495 ( -7.483 0.000 0.000) 7.483 2.828 ( 21.206 0.000 0.000) 21.206 2.884 ( 2.880 0.000 0.000) 2.880 3.114 ( -0.851 0.000 0.000) 0.851 3.317 ( -11.870 0.000 0.000) 11.870 3.565 ( 0.651 0.000 0.000) 0.651 3.744 ( -17.416 0.000 0.000) 17.416 4.699 ( 16.263 0.000 0.000) 16.263 4.713 ( 11.165 0.000 0.000) 11.165 6.980 ( 10.091 0.000 0.000) 10.091 7.060 ( 4.726 0.000 0.000) 4.726 7.736 ( -10.860 0.000 0.000) 10.860 7.850 ( -9.565 0.000 0.000) 9.565 8.372 ( -3.881 0.000 0.000) 3.881 8.546 ( -6.572 0.000 0.000) 6.572 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.189 ( 5.057 0.000 0.000) 5.057 2.319 ( 19.536 0.000 0.000) 19.536 2.349 ( -6.299 0.000 0.000) 6.299 2.533 ( 17.225 0.000 0.000) 17.225 2.912 ( -2.766 0.000 0.000) 2.766 3.083 ( -9.017 0.000 0.000) 9.017 3.088 ( -1.722 0.000 0.000) 1.722 3.186 ( 13.272 0.000 0.000) 13.272 3.369 ( -18.971 0.000 0.000) 18.971 3.537 ( -3.437 0.000 0.000) 3.437 4.923 ( 8.871 0.000 0.000) 8.871 4.955 ( 8.716 0.000 0.000) 8.716 7.174 ( 6.790 0.000 0.000) 6.790 7.194 ( 11.219 0.000 0.000) 11.219 7.522 ( -10.339 0.000 0.000) 10.339 7.645 ( -10.885 0.000 0.000) 10.885 8.317 ( -1.311 0.000 0.000) 1.311 8.418 ( -5.825 0.000 0.000) 5.825 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.253 ( -3.415 0.000 0.000) 3.415 2.253 ( 3.415 0.000 0.000) 3.415 2.681 ( -16.566 0.000 0.000) 16.566 2.681 ( 16.566 0.000 0.000) 16.566 2.939 ( -21.309 0.000 0.000) 21.309 2.939 ( 21.309 0.000 0.000) 21.309 3.049 ( -1.797 0.000 0.000) 1.797 3.049 ( 1.797 0.000 0.000) 1.797 3.423 ( -8.173 0.000 0.000) 8.173 3.423 ( 8.173 0.000 0.000) 8.173 5.030 ( -1.172 0.000 0.000) 1.172 5.030 ( 1.172 0.000 0.000) 1.172 7.330 ( -8.826 0.000 0.000) 8.826 7.330 ( 8.826 0.000 0.000) 8.826 7.421 ( -11.474 0.000 0.000) 11.474 7.421 ( 11.474 0.000 0.000) 11.474 8.330 ( -2.691 0.000 0.000) 2.691 8.330 ( 2.691 0.000 0.000) 2.691 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.647 ( 15.887 15.887 0.000) 22.468 0.673 ( 17.012 17.012 0.000) 24.058 1.177 ( 28.350 28.350 0.000) 40.093 2.613 ( -3.933 -3.933 0.000) 5.562 2.820 ( 4.464 4.464 0.000) 6.313 3.094 ( -7.405 -7.405 0.000) 10.472 3.114 ( 0.522 0.522 0.000) 0.738 3.180 ( 6.279 6.279 0.000) 8.880 3.790 ( -0.935 -0.935 0.000) 1.322 3.878 ( 3.156 3.156 0.000) 4.463 3.915 ( 7.783 7.783 0.000) 11.007 4.679 ( -5.097 -5.097 0.000) 7.208 6.497 ( -2.179 -2.179 0.000) 3.081 6.928 ( 0.703 0.703 0.000) 0.995 8.141 ( -5.989 -5.989 0.000) 8.469 8.241 ( -1.702 -1.702 0.000) 2.408 8.603 ( -1.164 -1.164 0.000) 1.646 8.843 ( 1.405 1.405 0.000) 1.987 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.042 ( 21.901 6.174 0.000) 22.755 1.070 ( 21.749 10.417 0.000) 24.115 1.789 ( 31.431 17.782 0.000) 36.113 2.531 ( -4.416 -3.569 0.000) 5.678 2.880 ( 1.930 8.583 0.000) 8.798 2.913 ( -10.093 -3.299 0.000) 10.619 3.126 ( 0.620 0.704 0.000) 0.939 3.345 ( 8.505 -0.070 0.000) 8.506 3.725 ( -4.970 3.649 0.000) 6.165 4.028 ( 11.829 -0.211 0.000) 11.831 4.049 ( 4.068 3.512 0.000) 5.374 4.559 ( -5.359 -2.064 0.000) 5.742 6.523 ( 4.089 -9.799 0.000) 10.618 6.950 ( 1.592 0.691 0.000) 1.735 7.995 ( -8.517 -8.987 0.000) 12.381 8.159 ( -6.429 -2.249 0.000) 6.811 8.576 ( -1.518 2.645 0.000) 3.050 8.833 ( -2.141 5.761 0.000) 6.146 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.482 ( 21.864 2.329 0.000) 21.987 1.515 ( 22.512 6.531 0.000) 23.440 2.383 ( 27.252 11.345 0.000) 29.519 2.441 ( -4.330 -2.254 0.000) 4.881 2.713 ( -9.349 -1.222 0.000) 9.428 2.913 ( 1.562 7.953 0.000) 8.105 3.136 ( 0.287 1.190 0.000) 1.224 3.450 ( 0.313 -3.414 0.000) 3.428 3.621 ( -4.043 6.605 0.000) 7.744 3.997 ( -9.734 -2.366 0.000) 10.018 4.330 ( 17.466 -1.420 0.000) 17.524 4.553 ( 5.396 2.045 0.000) 5.770 6.639 ( 7.206 -13.010 0.000) 14.872 6.995 ( 3.050 0.538 0.000) 3.097 7.807 ( -10.229 -11.416 0.000) 15.328 7.996 ( -9.603 -3.420 0.000) 10.193 8.542 ( -1.915 6.810 0.000) 7.074 8.766 ( -4.389 8.236 0.000) 9.332 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.898 ( 19.459 -0.542 0.000) 19.466 1.942 ( 19.152 3.018 0.000) 19.388 2.384 ( 0.002 -0.453 0.000) 0.453 2.530 ( -6.868 2.443 0.000) 7.289 2.878 ( 20.254 5.369 0.000) 20.953 2.942 ( 1.103 5.237 0.000) 5.352 3.137 ( -0.104 2.099 0.000) 2.102 3.338 ( -9.372 1.551 0.000) 9.499 3.592 ( -0.580 3.186 0.000) 3.238 3.720 ( -16.713 -2.355 0.000) 16.878 4.673 ( 15.820 -2.437 0.000) 16.007 4.720 ( 9.970 0.710 0.000) 9.995 6.800 ( 8.779 -14.722 0.000) 17.141 7.074 ( 5.013 0.159 0.000) 5.015 7.595 ( -10.863 -13.183 0.000) 17.082 7.788 ( -10.997 -4.220 0.000) 11.779 8.502 ( -1.914 10.293 0.000) 10.470 8.666 ( -5.460 10.263 0.000) 11.625 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.170 ( 3.614 -1.580 0.000) 3.944 2.197 ( 7.054 -5.451 0.000) 8.915 2.482 ( 5.710 6.336 0.000) 8.530 2.553 ( 17.175 1.980 0.000) 17.289 2.927 ( -4.550 1.270 0.000) 4.724 3.110 ( 0.144 2.647 0.000) 2.651 3.152 ( -7.119 6.247 0.000) 9.471 3.215 ( 7.931 2.039 0.000) 8.189 3.374 ( -14.769 0.949 0.000) 14.799 3.556 ( -3.362 2.001 0.000) 3.913 4.908 ( 7.929 -1.449 0.000) 8.060 4.923 ( 8.599 -3.019 0.000) 9.114 6.983 ( 9.469 -15.732 0.000) 18.362 7.197 ( 7.291 -0.840 0.000) 7.339 7.381 ( -10.579 -14.588 0.000) 18.021 7.568 ( -10.876 -4.012 0.000) 11.592 8.475 ( -0.528 12.607 0.000) 12.618 8.561 ( -4.704 12.127 0.000) 13.007 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.210 ( -1.668 -3.279 0.000) 3.679 2.210 ( 1.668 -3.279 0.000) 3.679 2.721 ( -13.683 2.837 0.000) 13.974 2.721 ( 13.683 2.837 0.000) 13.974 2.943 ( -19.950 0.431 0.000) 19.955 2.943 ( 19.950 0.431 0.000) 19.955 3.101 ( -0.288 5.071 0.000) 5.079 3.101 ( 0.288 5.071 0.000) 5.079 3.450 ( -7.384 2.677 0.000) 7.854 3.450 ( 7.384 2.677 0.000) 7.854 5.001 ( -0.773 -2.762 0.000) 2.869 5.001 ( 0.773 -2.762 0.000) 2.869 7.176 ( -9.966 -15.624 0.000) 18.532 7.176 ( 9.966 -15.624 0.000) 18.532 7.364 ( -9.457 -2.584 0.000) 9.804 7.364 ( 9.457 -2.584 0.000) 9.804 8.490 ( -2.201 13.194 0.000) 13.376 8.490 ( 2.201 13.194 0.000) 13.376 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.252 ( 14.304 14.304 0.000) 20.228 1.344 ( 16.375 16.375 0.000) 23.158 2.212 ( 23.043 23.043 0.000) 32.587 2.459 ( -3.578 -3.578 0.000) 5.061 2.816 ( -6.217 -6.217 0.000) 8.792 3.039 ( 5.892 5.892 0.000) 8.333 3.141 ( 0.833 0.833 0.000) 1.178 3.352 ( 0.860 0.860 0.000) 1.217 3.802 ( 2.228 2.228 0.000) 3.151 4.065 ( -3.351 -3.351 0.000) 4.739 4.069 ( 6.405 6.405 0.000) 9.059 4.542 ( 1.307 1.307 0.000) 1.848 6.381 ( -3.435 -3.435 0.000) 4.858 6.968 ( 1.285 1.285 0.000) 1.817 7.787 ( -11.612 -11.612 0.000) 16.421 8.062 ( -7.130 -7.130 0.000) 10.084 8.635 ( 2.916 2.916 0.000) 4.124 8.918 ( 2.289 2.289 0.000) 3.238 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.576 ( 17.429 7.352 0.000) 18.916 1.694 ( 18.030 10.965 0.000) 21.103 2.394 ( -2.583 -2.083 0.000) 3.318 2.643 ( 10.429 6.226 0.000) 12.146 2.699 ( 3.891 7.044 0.000) 8.047 3.094 ( 0.026 9.151 0.000) 9.151 3.160 ( 1.070 1.191 0.000) 1.601 3.371 ( 0.494 -4.639 0.000) 4.665 3.782 ( -3.275 8.798 0.000) 9.388 3.913 ( -11.015 -6.101 0.000) 12.592 4.303 ( 15.356 -0.529 0.000) 15.365 4.614 ( 5.416 3.875 0.000) 6.659 6.383 ( 3.097 -10.919 0.000) 11.349 7.005 ( 2.488 0.606 0.000) 2.561 7.542 ( -12.848 -14.602 0.000) 19.450 7.891 ( -9.693 -6.886 0.000) 11.890 8.684 ( 1.929 6.874 0.000) 7.139 8.926 ( -1.167 6.840 0.000) 6.939 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.912 ( 15.265 2.339 0.000) 15.443 2.020 ( 12.681 4.333 0.000) 13.401 2.390 ( 4.122 1.654 0.000) 4.442 2.557 ( -3.942 0.126 0.000) 3.944 3.038 ( 15.236 9.882 0.000) 18.160 3.058 ( -3.499 5.441 0.000) 6.469 3.184 ( 1.493 2.391 0.000) 2.819 3.353 ( -2.328 -0.167 0.000) 2.334 3.657 ( -14.106 -3.786 0.000) 14.605 3.704 ( -4.078 7.649 0.000) 8.668 4.613 ( 14.537 -3.102 0.000) 14.864 4.741 ( 6.981 1.379 0.000) 7.116 6.483 ( 6.511 -15.456 0.000) 16.772 7.070 ( 4.124 -0.383 0.000) 4.142 7.283 ( -12.914 -17.005 0.000) 21.353 7.688 ( -10.401 -5.953 0.000) 11.984 8.713 ( 1.123 10.173 0.000) 10.235 8.883 ( -2.934 10.341 0.000) 10.750 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.128 ( 5.234 -1.316 0.000) 5.397 2.143 ( 1.661 -0.736 0.000) 1.817 2.569 ( 6.297 2.410 0.000) 6.742 2.612 ( 16.137 3.912 0.000) 16.605 2.950 ( -7.496 0.858 0.000) 7.545 3.192 ( 1.188 4.691 0.000) 4.839 3.234 ( -3.985 0.084 0.000) 3.986 3.290 ( -3.426 6.555 0.000) 7.396 3.429 ( -1.940 4.514 0.000) 4.913 3.623 ( -4.255 4.715 0.000) 6.351 4.846 ( 8.273 -4.241 0.000) 9.296 4.872 ( 5.501 -1.849 0.000) 5.804 6.632 ( 8.342 -17.915 0.000) 19.762 7.035 ( -11.876 -18.544 0.000) 22.021 7.171 ( 6.001 -1.630 0.000) 6.218 7.486 ( -9.648 -4.579 0.000) 10.680 8.734 ( 1.214 12.546 0.000) 12.605 8.820 ( -3.083 12.676 0.000) 13.045 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.159 ( -0.305 -1.323 0.000) 1.358 2.159 ( 0.305 -1.323 0.000) 1.358 2.761 ( -10.749 0.972 0.000) 10.793 2.761 ( 10.749 0.972 0.000) 10.793 2.954 ( -16.993 0.696 0.000) 17.007 2.954 ( 16.993 0.696 0.000) 17.007 3.233 ( -2.214 7.368 0.000) 7.693 3.233 ( 2.214 7.368 0.000) 7.693 3.524 ( -5.829 4.483 0.000) 7.353 3.524 ( 5.829 4.483 0.000) 7.353 4.931 ( -0.271 -3.890 0.000) 3.899 4.931 ( 0.271 -3.890 0.000) 3.899 6.815 ( -10.101 -18.912 0.000) 21.440 6.815 ( 10.101 -18.912 0.000) 21.440 7.310 ( -7.968 -3.062 0.000) 8.536 7.310 ( 7.968 -3.062 0.000) 8.536 8.767 ( -2.156 13.484 0.000) 13.655 8.767 ( 2.156 13.484 0.000) 13.655 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.767 ( 11.317 11.317 0.000) 16.005 1.926 ( 11.401 11.401 0.000) 16.123 2.375 ( 0.811 0.811 0.000) 1.147 2.600 ( -3.534 -3.534 0.000) 4.998 2.989 ( 14.584 14.584 0.000) 20.624 3.187 ( 1.628 1.628 0.000) 2.302 3.250 ( 4.431 4.431 0.000) 6.266 3.265 ( -4.175 -4.175 0.000) 5.904 3.762 ( -8.825 -8.825 0.000) 12.481 3.900 ( 1.195 1.195 0.000) 1.690 4.366 ( 8.021 8.021 0.000) 11.344 4.694 ( 3.989 3.989 0.000) 5.641 6.237 ( -3.694 -3.694 0.000) 5.224 7.024 ( 1.423 1.423 0.000) 2.013 7.241 ( -15.304 -15.304 0.000) 21.643 7.733 ( -8.656 -8.656 0.000) 12.242 8.805 ( 5.286 5.286 0.000) 7.475 9.024 ( 3.042 3.042 0.000) 4.302 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.996 ( 10.667 5.996 0.000) 12.237 2.098 ( 5.077 3.345 0.000) 6.080 2.467 ( 9.087 6.152 0.000) 10.973 2.545 ( -1.203 -0.980 0.000) 1.552 3.123 ( -7.728 0.366 0.000) 7.737 3.219 ( 5.902 6.015 0.000) 8.427 3.233 ( 4.374 3.529 0.000) 5.620 3.351 ( 3.440 0.658 0.000) 3.502 3.583 ( -8.056 -3.107 0.000) 8.634 3.842 ( -5.579 4.428 0.000) 7.123 4.582 ( 11.704 0.960 0.000) 11.743 4.773 ( 3.939 1.771 0.000) 4.319 6.226 ( 2.154 -9.892 0.000) 10.124 6.942 ( -14.471 -16.864 0.000) 22.222 7.065 ( 2.774 -0.001 0.000) 2.774 7.556 ( -8.902 -7.088 0.000) 11.379 8.895 ( 3.740 7.971 0.000) 8.805 9.054 ( 0.199 6.740 0.000) 6.743 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.146 ( 3.676 2.976 0.000) 4.730 2.151 ( 1.276 1.610 0.000) 2.055 2.591 ( 6.280 0.196 0.000) 6.283 2.705 ( 13.510 5.255 0.000) 14.496 2.955 ( -9.076 -0.366 0.000) 9.084 3.206 ( -8.391 -1.171 0.000) 8.472 3.297 ( 3.304 4.084 0.000) 5.253 3.389 ( 0.320 3.366 0.000) 3.381 3.526 ( 2.508 4.359 0.000) 5.029 3.716 ( -6.390 3.412 0.000) 7.244 4.780 ( 7.460 -1.714 0.000) 7.654 4.845 ( 2.911 -0.608 0.000) 2.974 6.308 ( 5.928 -14.043 0.000) 15.243 6.674 ( -12.298 -17.266 0.000) 21.198 7.137 ( 4.467 -1.648 0.000) 4.761 7.387 ( -7.953 -5.272 0.000) 9.542 8.958 ( 2.714 9.741 0.000) 10.112 9.041 ( -1.363 9.244 0.000) 9.344 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.168 ( -0.383 2.267 0.000) 2.299 2.168 ( 0.383 2.267 0.000) 2.299 2.762 ( -9.735 -0.624 0.000) 9.755 2.762 ( 9.735 -0.624 0.000) 9.755 2.977 ( -13.119 1.778 0.000) 13.239 2.977 ( 13.119 1.778 0.000) 13.239 3.363 ( -2.752 5.278 0.000) 5.952 3.363 ( 2.752 5.278 0.000) 5.952 3.604 ( -4.780 2.676 0.000) 5.478 3.604 ( 4.780 2.676 0.000) 5.478 4.867 ( -1.297 -2.035 0.000) 2.413 4.867 ( 1.297 -2.035 0.000) 2.413 6.459 ( -9.198 -16.379 0.000) 18.785 6.459 ( 9.198 -16.379 0.000) 18.785 7.244 ( -6.305 -3.421 0.000) 7.173 7.244 ( 6.305 -3.421 0.000) 7.173 9.005 ( -2.105 10.252 0.000) 10.465 9.005 ( 2.105 10.252 0.000) 10.465 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.132 ( 6.837 6.837 0.000) 9.669 2.156 ( 2.583 2.583 0.000) 3.653 2.535 ( 0.618 0.618 0.000) 0.875 2.625 ( 9.193 9.193 0.000) 13.001 3.069 ( -5.237 -5.237 0.000) 7.407 3.280 ( -1.804 -1.804 0.000) 2.551 3.282 ( 3.160 3.160 0.000) 4.469 3.387 ( 2.493 2.493 0.000) 3.525 3.558 ( 0.671 0.671 0.000) 0.949 3.843 ( -3.999 -3.999 0.000) 5.656 4.664 ( 6.470 6.470 0.000) 9.150 4.812 ( 2.168 2.168 0.000) 3.066 6.095 ( -3.316 -3.316 0.000) 4.689 6.624 ( -14.850 -14.850 0.000) 21.000 7.075 ( 1.049 1.049 0.000) 1.484 7.414 ( -7.030 -7.030 0.000) 9.942 9.029 ( 5.621 5.621 0.000) 7.950 9.152 ( 3.164 3.164 0.000) 4.475 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.204 ( 2.277 3.502 0.000) 4.177 2.232 ( 2.555 5.091 0.000) 5.696 2.596 ( 5.809 0.791 0.000) 5.863 2.809 ( 7.974 4.618 0.000) 9.214 2.942 ( -6.143 -0.562 0.000) 6.169 3.182 ( -6.956 -1.362 0.000) 7.088 3.362 ( 4.630 2.680 0.000) 5.350 3.434 ( 1.907 1.393 0.000) 2.362 3.577 ( 0.710 0.545 0.000) 0.895 3.723 ( -6.983 -2.865 0.000) 7.548 4.792 ( 5.448 2.697 0.000) 6.079 4.854 ( 1.653 1.370 0.000) 2.147 6.086 ( 2.152 -8.198 0.000) 8.475 6.361 ( -11.393 -13.930 0.000) 17.996 7.110 ( 2.589 -0.903 0.000) 2.742 7.283 ( -5.982 -5.004 0.000) 7.799 9.120 ( 3.560 6.603 0.000) 7.501 9.186 ( 0.413 5.377 0.000) 5.393 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.241 ( -1.105 4.603 0.000) 4.734 2.241 ( 1.105 4.603 0.000) 4.734 2.747 ( -8.431 -0.635 0.000) 8.455 2.747 ( 8.431 -0.635 0.000) 8.455 3.023 ( -8.682 2.587 0.000) 9.060 3.023 ( 8.682 2.587 0.000) 9.060 3.441 ( -2.028 2.608 0.000) 3.304 3.441 ( 2.028 2.608 0.000) 3.304 3.607 ( -3.533 -2.426 0.000) 4.286 3.607 ( 3.533 -2.426 0.000) 4.286 4.861 ( -1.334 1.311 0.000) 1.870 4.861 ( 1.334 1.311 0.000) 1.870 6.177 ( -6.958 -11.728 0.000) 13.637 6.177 ( 6.958 -11.728 0.000) 13.637 7.179 ( -4.356 -2.943 0.000) 5.257 7.179 ( 4.356 -2.943 0.000) 5.257 9.173 ( -1.682 6.547 0.000) 6.759 9.173 ( 1.682 6.547 0.000) 6.759 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.278 ( 3.505 3.505 0.000) 4.956 2.317 ( 2.715 2.715 0.000) 3.840 2.641 ( 4.041 4.041 0.000) 5.715 2.833 ( -2.605 -2.605 0.000) 3.684 2.978 ( 4.352 4.352 0.000) 6.155 3.144 ( -2.726 -2.726 0.000) 3.855 3.416 ( 3.058 3.058 0.000) 4.325 3.455 ( 1.053 1.053 0.000) 1.490 3.555 ( -2.184 -2.184 0.000) 3.089 3.627 ( -5.820 -5.820 0.000) 8.231 4.859 ( 3.252 3.252 0.000) 4.599 4.888 ( 1.608 1.608 0.000) 2.275 5.983 ( -2.171 -2.171 0.000) 3.071 6.128 ( -9.247 -9.247 0.000) 13.077 7.105 ( 0.489 0.489 0.000) 0.692 7.193 ( -3.874 -3.874 0.000) 5.478 9.222 ( 3.684 3.684 0.000) 5.210 9.258 ( 1.986 1.986 0.000) 2.809 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.329 ( -1.302 3.682 0.000) 3.905 2.329 ( 1.302 3.682 0.000) 3.905 2.745 ( -5.580 0.391 0.000) 5.594 2.745 ( 5.580 0.391 0.000) 5.594 3.071 ( -4.422 2.014 0.000) 4.859 3.071 ( 4.422 2.014 0.000) 4.859 3.473 ( -0.692 0.788 0.000) 1.049 3.473 ( 0.692 0.788 0.000) 1.049 3.530 ( -2.054 -4.238 0.000) 4.710 3.530 ( 2.054 -4.238 0.000) 4.710 4.900 ( -0.640 2.058 0.000) 2.155 4.900 ( 0.640 2.058 0.000) 2.155 5.998 ( -3.697 -6.106 0.000) 7.138 5.998 ( 3.697 -6.106 0.000) 7.138 7.132 ( -2.223 -1.697 0.000) 2.797 7.132 ( 2.223 -1.697 0.000) 2.797 9.268 ( -0.929 3.128 0.000) 3.263 9.268 ( 0.929 3.128 0.000) 3.263 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.368 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.299 ( 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: 0.00e+00 0.00e+00 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| 0.468 ( -0.000 0.000 23.468) 23.468 0.468 ( 0.000 0.000 23.468) 23.468 0.636 ( -0.000 0.000 31.955) 31.955 2.571 ( 0.000 -0.000 -12.775) 12.775 2.571 ( 0.000 0.000 -12.775) 12.775 3.219 ( 0.000 0.000 8.955) 8.955 3.219 ( 0.000 0.000 8.955) 8.955 3.233 ( -0.000 0.000 -8.264) 8.264 3.801 ( 0.000 0.000 -1.523) 1.523 3.801 ( -0.000 0.000 -1.523) 1.523 4.113 ( -0.000 0.000 -7.644) 7.644 4.899 ( 0.000 0.000 8.654) 8.654 6.541 ( 0.000 0.000 -0.096) 0.096 6.541 ( 0.000 0.000 -0.096) 0.096 6.914 ( 0.000 0.000 0.065) 0.065 8.259 ( 0.000 0.000 -0.080) 0.080 8.259 ( -0.000 -0.000 -0.080) 0.080 10.747 ( -0.000 -0.000 0.071) 0.071 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.468 ( 14.020 0.000 9.206) 16.772 0.683 ( 18.089 0.000 15.868) 24.063 1.125 ( 32.177 0.000 22.261) 39.126 2.590 ( 1.844 0.000 -12.286) 12.424 2.640 ( 1.777 0.000 -13.706) 13.820 3.043 ( -10.070 0.000 9.171) 13.620 3.216 ( 0.482 0.000 -4.988) 5.012 3.218 ( -0.145 0.000 8.551) 8.553 3.769 ( -3.128 0.000 -1.418) 3.435 3.819 ( 1.158 0.000 -3.048) 3.261 4.031 ( 3.392 0.000 9.804) 10.374 4.747 ( -7.109 0.000 3.652) 7.993 6.570 ( 2.916 0.000 -0.101) 2.918 6.920 ( 0.755 0.000 0.043) 0.756 7.402 ( 44.404 0.000 -34.847) 56.445 8.232 ( -2.738 0.000 -0.082) 2.739 8.249 ( -0.915 0.000 -0.204) 0.937 9.997 ( -46.610 0.000 34.671) 58.091 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.870 ( 23.194 0.000 -4.614) 23.648 1.091 ( 21.756 0.000 9.518) 23.747 1.784 ( 32.717 0.000 15.521) 36.212 2.563 ( -7.108 0.000 -8.041) 10.732 2.642 ( 3.367 0.000 -10.919) 11.426 2.878 ( -8.107 0.000 1.794) 8.304 3.212 ( -0.537 0.000 7.407) 7.426 3.339 ( 9.893 0.000 -2.745) 10.267 3.676 ( -6.187 0.000 -1.111) 6.286 3.846 ( 1.205 0.000 -8.705) 8.788 4.221 ( 13.430 0.000 10.584) 17.099 4.619 ( -5.564 0.000 3.296) 6.467 6.657 ( 5.709 0.000 -0.112) 5.710 6.944 ( 1.637 0.000 0.290) 1.662 7.938 ( 10.874 0.000 -18.166) 21.172 8.151 ( -5.341 0.000 -0.086) 5.341 8.246 ( 1.973 0.000 -4.964) 5.342 9.260 ( -28.498 0.000 25.023) 37.924 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.344 ( 23.929 0.000 -8.123) 25.271 1.527 ( 21.789 0.000 6.232) 22.662 2.342 ( 12.147 0.000 -0.653) 12.165 2.467 ( 7.373 0.000 3.687) 8.244 2.720 ( 4.325 0.000 -8.912) 9.906 2.720 ( -6.112 0.000 3.296) 6.944 3.195 ( -1.271 0.000 5.691) 5.831 3.501 ( 4.512 0.000 -1.551) 4.771 3.524 ( -9.081 0.000 -0.621) 9.102 3.833 ( -3.256 0.000 -13.081) 13.480 4.522 ( 15.663 0.000 11.882) 19.660 4.573 ( 2.608 0.000 3.880) 4.675 6.796 ( 8.183 0.000 -0.122) 8.184 6.988 ( 2.864 0.000 0.324) 2.883 7.941 ( -6.701 0.000 -0.552) 6.724 8.021 ( -7.668 0.000 -0.093) 7.668 8.314 ( 2.571 0.000 -8.870) 9.235 8.812 ( -17.336 0.000 8.913) 19.494 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.807 ( 21.901 0.000 -9.102) 23.717 1.951 ( 20.655 0.000 4.173) 21.072 2.315 ( -1.621 0.000 -7.673) 7.842 2.505 ( -7.424 0.000 2.073) 7.708 2.809 ( 4.428 0.000 -6.532) 7.891 2.950 ( 20.322 0.000 10.445) 22.849 3.160 ( -2.238 0.000 3.613) 4.250 3.318 ( -11.532 0.000 0.020) 11.532 3.464 ( -8.888 0.000 -9.260) 12.835 3.743 ( -4.209 0.000 -0.200) 4.214 4.707 ( 10.379 0.000 1.942) 10.559 4.830 ( 13.691 0.000 9.245) 16.521 6.979 ( 10.090 0.000 -0.127) 10.091 7.061 ( 4.508 0.000 0.042) 4.508 7.754 ( -11.037 0.000 1.953) 11.208 7.849 ( -9.569 0.000 -0.102) 9.570 8.322 ( -1.290 0.000 -4.476) 4.658 8.544 ( -10.166 0.000 -0.661) 10.188 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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 ( 8.230 0.000 -5.575) 9.940 2.345 ( 18.809 0.000 2.618) 18.990 2.347 ( -4.945 0.000 -0.351) 4.958 2.428 ( 12.779 0.000 -8.002) 15.078 2.874 ( 0.186 0.000 -3.514) 3.519 3.084 ( -9.818 0.000 0.420) 9.827 3.107 ( -3.296 0.000 1.267) 3.531 3.165 ( -14.641 0.000 -11.334) 18.515 3.317 ( 11.397 0.000 7.604) 13.701 3.662 ( -4.760 0.000 7.191) 8.624 4.925 ( 10.130 0.000 1.299) 10.213 5.036 ( 6.297 0.000 6.528) 9.070 7.171 ( 6.632 0.000 -0.353) 6.642 7.192 ( 11.221 0.000 -0.126) 11.222 7.529 ( -11.061 0.000 0.752) 11.086 7.644 ( -10.890 0.000 -0.111) 10.890 8.292 ( -0.999 0.000 -2.432) 2.629 8.386 ( -5.969 0.000 -3.116) 6.733 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.237 ( -4.772 0.000 -1.359) 4.961 2.237 ( 4.772 0.000 -1.359) 4.961 2.692 ( -15.555 0.000 1.036) 15.589 2.692 ( 15.555 0.000 1.036) 15.589 2.796 ( -19.924 0.000 -11.693) 23.102 2.796 ( 19.924 0.000 -11.693) 23.102 3.042 ( -2.833 0.000 -0.708) 2.920 3.042 ( 2.833 0.000 -0.708) 2.920 3.532 ( -8.595 0.000 8.341) 11.977 3.532 ( 8.595 0.000 8.341) 11.977 5.066 ( -3.241 0.000 3.445) 4.730 5.066 ( 3.241 0.000 3.445) 4.730 7.327 ( -9.074 0.000 -0.291) 9.079 7.327 ( 9.074 0.000 -0.291) 9.079 7.420 ( -11.478 0.000 -0.120) 11.479 7.420 ( 11.478 0.000 -0.120) 11.479 8.303 ( -2.326 0.000 -2.619) 3.502 8.303 ( 2.326 0.000 -2.619) 3.502 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.630 ( 14.405 14.405 1.918) 20.461 0.799 ( 12.927 12.927 13.877) 22.952 1.410 ( 24.006 24.006 18.350) 38.592 2.599 ( -3.187 -3.187 -9.557) 10.567 2.650 ( 3.671 3.671 -13.332) 14.307 2.972 ( -5.027 -5.027 3.136) 7.770 3.227 ( 2.550 2.550 -2.972) 4.674 3.247 ( 1.285 1.285 9.508) 9.680 3.744 ( -2.310 -2.310 -3.869) 5.064 3.864 ( 3.240 3.240 -1.396) 4.790 4.055 ( 3.930 3.930 8.558) 10.204 4.695 ( -4.509 -4.509 2.768) 6.952 6.495 ( -2.210 -2.210 -0.193) 3.131 6.932 ( 0.824 0.824 0.381) 1.225 7.760 ( 22.848 22.848 -29.962) 44.066 8.139 ( -6.016 -6.016 -0.143) 8.509 8.306 ( 2.657 2.657 -0.869) 3.856 9.658 ( -26.140 -26.140 32.986) 49.545 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.988 ( 20.534 11.147 -4.571) 23.807 1.145 ( 20.050 5.991 9.472) 22.970 1.947 ( 27.892 14.839 12.704) 34.052 2.510 ( -4.876 -3.465 -6.047) 8.506 2.718 ( 3.067 5.630 -12.666) 14.196 2.852 ( -7.024 -2.579 0.438) 7.495 3.250 ( -0.463 3.192 8.269) 8.876 3.350 ( 7.788 0.822 -1.137) 7.913 3.677 ( -4.254 0.077 -4.773) 6.394 3.907 ( 0.552 5.968 -5.255) 7.971 4.215 ( 11.594 -0.926 9.026) 14.722 4.599 ( -4.109 -1.609 3.748) 5.789 6.519 ( 3.996 -9.777 -0.351) 10.567 6.955 ( 1.638 0.800 0.543) 1.903 7.987 ( -6.803 -6.201 -1.559) 9.336 8.059 ( 3.431 2.425 -9.125) 10.046 8.372 ( 4.513 8.373 -6.410) 11.470 9.171 ( -21.058 -7.713 19.106) 29.462 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.416 ( 21.831 7.001 -6.863) 23.931 1.560 ( 21.139 3.449 6.320) 22.332 2.344 ( 1.422 -0.835 -6.883) 7.078 2.540 ( 15.873 8.167 8.287) 19.681 2.707 ( -4.287 -0.939 3.193) 5.427 2.788 ( 3.352 5.648 -9.753) 11.759 3.230 ( -1.470 3.177 6.685) 7.546 3.432 ( -2.173 -3.850 -2.473) 5.066 3.610 ( -1.129 5.217 -1.266) 5.485 3.857 ( -6.000 2.666 -9.643) 11.666 4.485 ( 14.274 -3.816 11.064) 18.459 4.587 ( 4.273 1.623 3.217) 5.589 6.634 ( 7.185 -13.088 -0.456) 14.937 7.000 ( 2.945 0.588 0.495) 3.043 7.811 ( -9.952 -11.772 0.292) 15.417 8.007 ( -7.579 -0.978 1.101) 7.721 8.451 ( 2.481 10.224 -6.670) 12.457 8.837 ( -12.695 2.570 4.711) 13.783 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.831 ( 18.964 2.455 -6.801) 20.296 1.975 ( 20.176 2.465 3.897) 20.696 2.313 ( -0.260 -0.268 -6.843) 6.853 2.523 ( -6.720 1.577 0.696) 6.937 2.854 ( 3.500 4.115 -6.897) 8.760 2.995 ( 18.175 4.483 9.346) 20.923 3.192 ( -2.221 2.715 4.097) 5.394 3.297 ( -9.114 -1.134 -4.195) 10.097 3.542 ( -9.504 7.154 -4.050) 12.566 3.723 ( -4.509 -1.891 0.208) 4.894 4.709 ( 10.160 -0.006 2.570) 10.480 4.798 ( 12.970 -2.898 7.671) 15.345 6.795 ( 8.821 -14.813 -0.434) 17.246 7.076 ( 4.771 0.177 0.152) 4.777 7.601 ( -10.927 -13.815 0.481) 17.620 7.807 ( -11.604 -3.158 1.967) 12.186 8.467 ( -0.471 11.346 -3.404) 11.855 8.643 ( -7.353 8.815 -2.165) 11.682 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.106 ( 7.557 -1.920 -4.229) 8.870 2.267 ( 2.679 -2.771 4.469) 5.901 2.424 ( 11.724 1.824 -7.122) 13.838 2.496 ( 11.410 6.685 -2.177) 13.402 2.885 ( -2.509 0.933 -3.844) 4.684 3.082 ( -6.475 0.349 -5.712) 8.641 3.143 ( -4.012 3.282 0.556) 5.213 3.236 ( -11.709 6.435 -1.849) 13.488 3.355 ( 8.047 3.713 5.447) 10.402 3.655 ( -3.964 -0.550 6.299) 7.462 4.911 ( 9.178 -1.277 1.524) 9.391 4.999 ( 6.392 -3.556 5.979) 9.447 6.979 ( 9.543 -15.754 -0.320) 18.422 7.193 ( 7.084 -0.842 -0.295) 7.139 7.383 ( -10.755 -14.855 0.240) 18.341 7.573 ( -11.495 -3.660 0.478) 12.073 8.453 ( -0.456 12.828 -2.173) 13.019 8.527 ( -4.503 11.954 -3.210) 13.171 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.208 ( -4.403 -2.225 -0.166) 4.936 2.208 ( 4.403 -2.225 -0.166) 4.936 2.695 ( -13.575 0.121 -3.582) 14.041 2.695 ( 13.575 0.121 -3.582) 14.041 2.850 ( -18.467 4.513 -6.472) 20.082 2.850 ( 18.467 4.513 -6.472) 20.082 3.093 ( -2.140 5.027 -0.712) 5.510 3.093 ( 2.140 5.027 -0.712) 5.510 3.542 ( -7.655 1.006 7.253) 10.593 3.542 ( 7.655 1.006 7.253) 10.593 5.036 ( -2.623 -2.854 3.358) 5.129 5.036 ( 2.623 -2.854 3.358) 5.129 7.174 ( -10.066 -15.586 -0.142) 18.554 7.174 ( 10.066 -15.586 -0.142) 18.554 7.361 ( -9.574 -2.572 -0.296) 9.918 7.361 ( 9.574 -2.572 -0.296) 9.918 8.464 ( -1.781 13.228 -2.509) 13.581 8.464 ( 1.781 13.228 -2.509) 13.581 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.276 ( 16.747 16.747 -5.054) 24.217 1.340 ( 13.436 13.436 8.583) 20.849 2.269 ( 12.079 12.079 0.567) 17.091 2.485 ( 5.027 5.027 3.499) 7.924 2.776 ( -4.926 -4.926 0.060) 6.967 2.826 ( 4.716 4.716 -13.753) 15.285 3.312 ( 1.905 1.905 9.515) 9.889 3.359 ( 0.261 0.261 -0.639) 0.738 3.680 ( 0.289 0.289 -8.921) 8.930 4.062 ( 6.602 6.602 -0.711) 9.364 4.177 ( -0.586 -0.586 7.921) 7.964 4.582 ( 0.652 0.652 3.724) 3.836 6.379 ( -3.426 -3.426 -0.246) 4.851 6.975 ( 1.269 1.269 0.630) 1.902 7.785 ( -11.617 -11.617 -0.221) 16.431 8.077 ( -3.421 -3.421 1.315) 5.013 8.537 ( 7.345 7.345 -6.962) 12.504 9.013 ( -6.985 -6.985 6.668) 11.918 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.606 ( 16.045 11.429 -1.406) 19.750 1.674 ( 19.142 8.333 3.158) 21.115 2.315 ( -1.474 -1.637 -7.716) 8.024 2.660 ( -5.945 -1.592 -0.071) 6.155 2.787 ( 18.109 13.083 10.202) 24.559 2.907 ( 3.623 5.657 -11.691) 13.484 3.291 ( -3.214 1.074 3.921) 5.183 3.363 ( -0.813 -1.650 0.646) 1.949 3.687 ( 0.260 1.463 -5.579) 5.773 3.963 ( -10.775 8.093 1.884) 13.607 4.381 ( 14.943 -5.810 6.937) 17.469 4.637 ( 4.734 3.239 2.188) 6.139 6.380 ( 3.044 -10.777 -0.311) 11.203 7.010 ( 2.351 0.552 0.480) 2.462 7.540 ( -12.779 -14.700 -0.141) 19.478 7.935 ( -9.945 -6.378 4.329) 12.583 8.646 ( 3.688 8.658 -3.700) 10.112 8.907 ( -3.963 3.990 -1.860) 5.923 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.906 ( 13.132 5.054 -1.258) 14.127 2.049 ( 17.009 4.799 3.127) 17.947 2.311 ( 2.470 0.518 -6.456) 6.932 2.553 ( -3.587 1.244 -0.001) 3.797 2.953 ( 1.249 5.208 -7.986) 9.616 3.099 ( 8.369 4.122 2.943) 9.782 3.231 ( 0.519 1.594 1.906) 2.538 3.321 ( -2.602 3.999 0.112) 4.773 3.670 ( -5.303 -3.380 1.141) 6.391 3.724 ( -9.588 10.245 1.040) 14.070 4.672 ( 13.177 -4.287 5.375) 14.863 4.762 ( 7.520 0.403 2.078) 7.812 6.480 ( 6.535 -15.327 -0.343) 16.665 7.072 ( 3.915 -0.403 0.139) 3.938 7.283 ( -12.873 -17.098 -0.033) 21.402 7.715 ( -11.536 -6.033 2.652) 13.285 8.694 ( 1.448 10.675 -1.954) 10.948 8.840 ( -3.029 9.795 -4.000) 11.006 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.091 ( 5.676 0.906 -1.162) 5.864 2.230 ( 0.390 -0.892 5.958) 6.037 2.463 ( 11.063 2.141 -7.779) 13.693 2.623 ( 12.678 5.705 -0.558) 13.914 2.898 ( -7.360 -0.034 -4.974) 8.884 3.114 ( -1.139 3.010 -7.404) 8.073 3.214 ( -4.399 3.296 1.141) 5.614 3.383 ( -3.834 7.182 5.388) 9.762 3.453 ( -0.312 5.257 2.012) 5.637 3.658 ( -2.874 1.618 3.139) 4.553 4.877 ( 7.320 -2.459 2.621) 8.154 4.910 ( 6.093 -4.411 3.852) 8.451 6.630 ( 8.425 -17.829 -0.232) 19.720 7.035 ( -11.872 -18.547 -0.018) 22.021 7.169 ( 5.868 -1.582 -0.178) 6.080 7.494 ( -10.377 -4.529 0.744) 11.346 8.716 ( 0.968 12.620 -1.834) 12.790 8.783 ( -2.565 12.594 -3.485) 13.317 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.178 ( -3.797 -0.258 1.934) 4.268 2.178 ( 3.797 -0.258 1.934) 4.268 2.696 ( -11.598 -0.004 -5.913) 13.018 2.696 ( 11.598 -0.004 -5.913) 13.018 2.936 ( -15.326 3.748 -1.588) 15.857 2.936 ( 15.326 3.748 -1.588) 15.857 3.226 ( -5.021 7.457 -0.781) 9.024 3.226 ( 5.021 7.457 -0.781) 9.024 3.575 ( -5.602 2.364 4.457) 7.539 3.575 ( 5.602 2.364 4.457) 7.539 4.963 ( -1.041 -4.102 3.078) 5.233 4.963 ( 1.041 -4.102 3.078) 5.233 6.815 ( -10.165 -18.873 -0.083) 21.436 6.815 ( 10.165 -18.873 -0.083) 21.436 7.308 ( -8.164 -2.933 -0.140) 8.676 7.308 ( 8.164 -2.933 -0.140) 8.676 8.741 ( -1.657 13.449 -2.512) 13.782 8.741 ( 1.657 13.449 -2.512) 13.782 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.831 ( 10.850 10.850 6.287) 16.583 1.901 ( 13.562 13.562 -2.509) 19.343 2.296 ( 0.182 0.182 -7.007) 7.012 2.609 ( -2.846 -2.846 1.083) 4.169 3.004 ( 4.166 4.166 -11.549) 12.965 3.048 ( 10.637 10.637 4.631) 15.739 3.240 ( -2.685 -2.685 -2.155) 4.367 3.393 ( 2.062 2.062 7.408) 7.961 3.667 ( -2.898 -2.898 -4.143) 5.827 4.057 ( -3.561 -3.561 10.164) 11.343 4.364 ( 8.068 8.068 -0.210) 11.412 4.709 ( 3.888 3.888 1.469) 5.692 6.235 ( -3.661 -3.661 -0.138) 5.180 7.027 ( 1.315 1.315 0.315) 1.886 7.239 ( -15.272 -15.272 -0.165) 21.599 7.772 ( -9.452 -9.452 3.753) 13.883 8.789 ( 5.745 5.745 -1.761) 8.314 8.976 ( 2.662 2.662 -4.485) 5.855 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.031 ( 8.421 7.351 3.227) 11.635 2.144 ( 8.982 4.098 4.276) 10.759 2.352 ( 6.213 3.823 -8.092) 10.895 2.578 ( 1.341 1.834 1.059) 2.507 3.030 ( -4.642 1.126 -7.195) 8.636 3.116 ( 2.753 0.058 -7.918) 8.383 3.313 ( 4.316 5.375 5.756) 8.981 3.416 ( 1.890 4.620 4.282) 6.576 3.594 ( -4.029 -3.874 1.498) 5.787 3.895 ( -9.811 5.065 4.188) 11.809 4.600 ( 12.458 -1.101 1.780) 12.633 4.790 ( 4.248 2.001 1.722) 5.002 6.224 ( 2.155 -9.813 -0.124) 10.048 6.941 ( -14.423 -16.852 -0.089) 22.182 7.066 ( 2.671 -0.016 0.110) 2.673 7.577 ( -9.723 -7.465 2.059) 12.430 8.881 ( 3.633 8.004 -1.381) 8.898 9.008 ( 0.574 6.838 -4.382) 8.141 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.146 ( 3.672 4.396 1.751) 5.990 2.235 ( 0.516 1.404 6.326) 6.501 2.504 ( 8.685 1.882 -6.450) 10.981 2.730 ( 12.814 5.361 0.727) 13.909 2.883 ( -8.759 -1.182 -5.917) 10.636 3.187 ( 0.174 3.781 -5.564) 6.729 3.262 ( -3.250 1.410 1.925) 4.032 3.483 ( -3.877 2.126 5.954) 7.417 3.536 ( 3.464 3.585 1.126) 5.110 3.725 ( -6.510 3.554 0.822) 7.462 4.806 ( 7.596 -2.889 2.452) 8.489 4.868 ( 3.142 -0.517 2.234) 3.890 6.307 ( 5.960 -13.994 -0.092) 15.210 6.674 ( -12.281 -17.267 -0.027) 21.189 7.137 ( 4.459 -1.531 -0.006) 4.714 7.395 ( -8.440 -5.242 0.781) 9.966 8.939 ( 2.355 9.670 -1.800) 10.114 9.004 ( -0.854 9.295 -3.522) 9.976 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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 ( -2.540 2.938 3.621) 5.310 2.205 ( 2.540 2.938 3.621) 5.310 2.695 ( -9.910 -0.090 -5.488) 11.328 2.695 ( 9.910 -0.090 -5.488) 11.328 3.002 ( -13.157 3.132 1.402) 13.597 3.002 ( 13.157 3.132 1.402) 13.597 3.351 ( -7.009 4.458 -1.416) 8.426 3.351 ( 7.009 4.458 -1.416) 8.426 3.626 ( -4.300 2.141 2.226) 5.295 3.626 ( 4.300 2.141 2.226) 5.295 4.893 ( -1.233 -2.452 2.489) 3.705 4.893 ( 1.233 -2.452 2.489) 3.705 6.459 ( -9.221 -16.369 -0.033) 18.787 6.459 ( 9.221 -16.369 -0.033) 18.787 7.245 ( -6.490 -3.247 0.150) 7.258 7.245 ( 6.490 -3.247 0.150) 7.258 8.978 ( -1.626 10.206 -2.586) 10.653 8.978 ( 1.626 10.206 -2.586) 10.653 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.180 ( 6.554 6.554 4.755) 10.417 2.209 ( 3.136 3.136 5.051) 6.722 2.440 ( 4.218 4.218 -6.646) 8.931 2.660 ( 7.095 7.095 1.105) 10.095 2.976 ( -5.049 -5.049 -6.844) 9.891 3.166 ( 4.045 4.045 -8.275) 10.059 3.373 ( -1.713 -1.713 6.750) 7.171 3.471 ( 1.816 1.816 5.103) 5.713 3.556 ( 0.593 0.593 -0.100) 0.845 3.882 ( -5.616 -5.616 3.574) 8.709 4.663 ( 6.524 6.524 -0.101) 9.226 4.835 ( 2.376 2.376 2.202) 4.017 6.095 ( -3.309 -3.309 -0.053) 4.680 6.623 ( -14.830 -14.830 -0.054) 20.973 7.076 ( 1.081 1.081 0.124) 1.534 7.428 ( -7.349 -7.349 1.349) 10.481 9.014 ( 5.420 5.420 -1.513) 7.813 9.110 ( 3.464 3.464 -3.987) 6.316 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.249 ( 2.241 5.195 4.176) 7.032 2.285 ( 2.027 3.596 5.240) 6.671 2.541 ( 6.713 2.115 -4.366) 8.283 2.826 ( 2.006 1.542 -0.740) 2.636 2.874 ( 1.657 3.026 -3.505) 4.918 3.247 ( -4.118 1.596 0.517) 4.447 3.275 ( 1.742 0.424 -1.723) 2.486 3.502 ( -1.406 0.681 3.057) 3.433 3.574 ( 1.833 -0.546 0.316) 1.939 3.741 ( -6.870 -2.113 1.908) 7.437 4.799 ( 5.962 2.123 0.634) 6.361 4.877 ( 1.470 1.203 2.203) 2.909 6.085 ( 2.154 -8.198 -0.051) 8.476 6.360 ( -11.389 -13.935 -0.031) 17.998 7.113 ( 2.681 -0.760 0.241) 2.798 7.291 ( -6.204 -4.976 0.830) 7.997 9.099 ( 3.235 6.445 -2.006) 7.485 9.151 ( 0.772 5.498 -3.360) 6.490 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.286 ( -1.276 4.743 4.381) 6.582 2.286 ( 1.276 4.743 4.381) 6.582 2.695 ( -8.091 0.214 -4.218) 9.127 2.695 ( 8.091 0.214 -4.218) 9.127 3.066 ( -10.326 3.298 3.306) 11.333 3.066 ( 10.326 3.298 3.306) 11.333 3.400 ( -6.987 0.705 -3.634) 7.907 3.400 ( 6.987 0.705 -3.634) 7.907 3.637 ( -3.972 -1.245 2.629) 4.923 3.637 ( 3.972 -1.245 2.629) 4.923 4.877 ( -1.785 0.816 1.573) 2.515 4.877 ( 1.785 0.816 1.573) 2.515 6.176 ( -6.967 -11.741 -0.038) 13.653 6.176 ( 6.967 -11.741 -0.038) 13.653 7.184 ( -4.509 -2.779 0.475) 5.317 7.184 ( 4.509 -2.779 0.475) 5.317 9.145 ( -1.311 6.505 -2.667) 7.152 9.145 ( 1.311 6.505 -2.667) 7.152 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.330 ( 3.125 3.125 5.003) 6.675 2.359 ( 2.652 2.652 4.050) 5.520 2.605 ( 4.527 4.527 -2.980) 7.062 2.791 ( -3.205 -3.205 -3.952) 6.014 2.995 ( 6.925 6.925 2.207) 10.039 3.225 ( -3.295 -3.295 6.427) 7.939 3.309 ( 2.719 2.719 -6.764) 7.781 3.500 ( -4.696 -4.696 -4.199) 7.857 3.535 ( 1.377 1.377 4.012) 4.460 3.672 ( -4.044 -4.044 3.277) 6.591 4.862 ( 3.374 3.374 0.273) 4.779 4.905 ( 1.197 1.197 1.610) 2.336 5.982 ( -2.179 -2.179 -0.064) 3.082 6.127 ( -9.258 -9.258 -0.047) 13.093 7.111 ( 0.624 0.624 0.509) 1.019 7.202 ( -3.895 -3.895 0.837) 5.572 9.198 ( 3.483 3.483 -2.347) 5.456 9.226 ( 2.155 2.155 -3.085) 4.337 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.373 ( -0.997 3.467 4.245) 5.571 2.373 ( 0.997 3.467 4.245) 5.571 2.707 ( -5.112 0.968 -3.069) 6.041 2.707 ( 5.112 0.968 -3.069) 6.041 3.128 ( -6.114 2.655 4.853) 8.245 3.128 ( 6.114 2.655 4.853) 8.245 3.387 ( -5.245 -1.631 -5.811) 7.996 3.387 ( 5.245 -1.631 -5.811) 7.996 3.593 ( -3.665 -2.345 3.636) 5.670 3.593 ( 3.665 -2.345 3.636) 5.670 4.909 ( -1.035 1.784 0.813) 2.217 4.909 ( 1.035 1.784 0.813) 2.217 5.997 ( -3.703 -6.120 -0.066) 7.153 5.997 ( 3.703 -6.120 -0.066) 7.153 7.140 ( -2.313 -1.599 0.728) 2.905 7.140 ( 2.313 -1.599 0.728) 2.905 9.240 ( -0.727 3.102 -2.732) 4.197 9.240 ( 0.727 3.102 -2.732) 4.197 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.409 ( 0.000 0.000 3.950) 3.950 2.409 ( 0.000 0.000 3.950) 3.950 2.721 ( 0.000 0.000 -2.566) 2.566 2.721 ( 0.000 0.000 -2.566) 2.566 3.158 ( 0.000 0.000 5.750) 5.750 3.158 ( 0.000 0.000 5.750) 5.750 3.364 ( 0.000 0.000 -6.343) 6.343 3.364 ( 0.000 0.000 -6.343) 6.343 3.567 ( 0.000 0.000 3.505) 3.505 3.567 ( 0.000 0.000 3.505) 3.505 4.929 ( 0.000 0.000 0.555) 0.555 4.929 ( 0.000 0.000 0.555) 0.555 5.936 ( 0.000 0.000 -0.080) 0.080 5.936 ( 0.000 0.000 -0.080) 0.080 7.123 ( 0.000 0.000 0.823) 0.823 7.123 ( 0.000 0.000 0.823) 0.823 9.270 ( 0.000 0.000 -2.757) 2.757 9.270 ( 0.000 0.000 -2.757) 2.757 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.910 ( -0.000 0.000 21.247) 21.247 0.910 ( -0.000 0.000 21.247) 21.247 1.240 ( 0.000 0.000 29.104) 29.104 2.288 ( 0.000 0.000 -15.330) 15.330 2.288 ( -0.000 -0.000 -15.330) 15.330 2.989 ( 0.000 0.000 -16.100) 16.100 3.395 ( 0.000 0.000 8.506) 8.506 3.395 ( -0.000 0.000 8.506) 8.506 3.755 ( -0.000 0.000 -3.108) 3.108 3.755 ( 0.000 0.000 -3.108) 3.108 3.983 ( 0.000 0.000 -4.834) 4.834 5.065 ( 0.000 -0.000 7.305) 7.305 6.539 ( 0.000 0.000 -0.120) 0.120 6.539 ( 0.000 0.000 -0.120) 0.120 6.916 ( -0.000 -0.000 0.081) 0.081 8.257 ( 0.000 0.000 -0.100) 0.100 8.257 ( 0.000 -0.000 -0.100) 0.100 10.749 ( 0.000 0.000 0.088) 0.088 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.813 ( -2.499 0.000 22.243) 22.383 1.034 ( 11.582 0.000 18.491) 21.819 1.547 ( 23.390 0.000 18.295) 29.695 2.317 ( 2.859 0.000 -14.791) 15.064 2.327 ( 2.233 0.000 -14.613) 14.782 3.027 ( 4.880 0.000 -13.440) 14.299 3.261 ( -10.611 0.000 10.663) 15.043 3.386 ( -0.924 0.000 8.123) 8.175 3.727 ( -2.832 0.000 -2.914) 4.063 3.728 ( -2.138 0.000 -5.851) 6.229 4.115 ( 11.391 0.000 1.038) 11.438 4.870 ( -11.994 0.000 6.941) 13.857 6.568 ( 2.906 0.000 -0.126) 2.909 6.914 ( 3.445 0.000 -1.097) 3.615 7.037 ( 33.241 0.000 -7.944) 34.177 8.230 ( -2.742 0.000 -0.102) 2.744 8.247 ( -1.069 0.000 -0.061) 1.070 10.358 ( -34.030 0.000 8.391) 35.049 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.906 ( 11.464 0.000 8.969) 14.556 1.329 ( 17.191 0.000 13.816) 22.055 2.002 ( 17.142 0.000 -2.396) 17.308 2.375 ( 6.731 0.000 0.821) 6.781 2.398 ( 5.210 0.000 -13.274) 14.260 3.033 ( -9.657 0.000 9.392) 13.470 3.223 ( 11.753 0.000 -7.938) 14.183 3.358 ( -1.994 0.000 7.015) 7.292 3.643 ( -5.614 0.000 -2.344) 6.084 3.665 ( -4.459 0.000 -9.588) 10.574 4.394 ( 15.896 0.000 6.547) 17.192 4.701 ( -4.968 0.000 4.495) 6.700 6.654 ( 5.695 0.000 -0.140) 5.697 6.949 ( 1.878 0.000 0.212) 1.890 7.645 ( 23.404 0.000 -10.347) 25.589 8.149 ( -5.348 0.000 -0.108) 5.349 8.214 ( -2.184 0.000 -0.358) 2.213 9.610 ( -37.441 0.000 11.337) 39.120 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.221 ( 18.893 0.000 -3.004) 19.131 1.692 ( 18.762 0.000 9.983) 21.253 2.116 ( -0.211 0.000 -15.904) 15.905 2.519 ( 6.722 0.000 -11.027) 12.914 2.670 ( 11.577 0.000 11.843) 16.561 2.882 ( 0.513 0.000 11.547) 11.558 3.306 ( -3.240 0.000 5.293) 6.206 3.421 ( 1.305 0.000 -6.625) 6.753 3.504 ( -8.263 0.000 -1.434) 8.387 3.589 ( 1.934 0.000 -11.466) 11.628 4.653 ( 2.890 0.000 4.299) 5.180 4.735 ( 14.871 0.000 8.559) 17.158 6.793 ( 8.173 0.000 -0.153) 8.175 6.995 ( 2.740 0.000 0.320) 2.758 7.922 ( 3.361 0.000 -1.301) 3.604 8.019 ( -7.677 0.000 -0.116) 7.678 8.183 ( 0.388 0.000 -4.355) 4.372 8.945 ( -28.252 0.000 4.541) 28.615 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.620 ( 20.433 0.000 -8.660) 22.193 2.064 ( 18.392 0.000 7.004) 19.681 2.125 ( 2.206 0.000 -10.286) 10.519 2.588 ( -9.352 0.000 6.147) 11.191 2.659 ( 7.153 0.000 -8.321) 10.973 3.139 ( 7.716 0.000 3.135) 8.329 3.228 ( -4.532 0.000 3.110) 5.496 3.282 ( -3.785 0.000 -3.553) 5.191 3.316 ( -10.537 0.000 -0.233) 10.540 3.722 ( 5.814 0.000 -2.189) 6.212 4.758 ( 8.565 0.000 2.812) 9.014 5.018 ( 11.848 0.000 8.757) 14.733 6.976 ( 10.089 0.000 -0.159) 10.090 7.061 ( 4.053 0.000 0.025) 4.053 7.814 ( -11.355 0.000 4.140) 12.086 7.846 ( -9.580 0.000 -0.127) 9.581 8.218 ( 1.487 0.000 -5.809) 5.996 8.512 ( -15.180 0.000 -2.326) 15.357 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.992 ( 15.227 0.000 -7.856) 17.134 2.239 ( 10.472 0.000 -7.509) 12.886 2.400 ( -9.072 0.000 3.169) 9.610 2.416 ( 16.826 0.000 4.467) 17.409 2.787 ( 4.670 0.000 -5.052) 6.879 2.915 ( -17.014 0.000 -12.717) 21.242 3.097 ( -10.422 0.000 0.781) 10.452 3.128 ( -5.526 0.000 0.786) 5.582 3.492 ( 11.920 0.000 8.410) 14.588 3.766 ( -1.311 0.000 3.306) 3.557 4.967 ( 11.136 0.000 2.590) 11.434 5.175 ( 3.434 0.000 6.863) 7.674 7.163 ( 6.344 0.000 -0.389) 6.356 7.189 ( 11.226 0.000 -0.157) 11.227 7.555 ( -13.197 0.000 1.817) 13.322 7.641 ( -10.901 0.000 -0.139) 10.902 8.228 ( -0.058 0.000 -3.934) 3.934 8.311 ( -6.097 0.000 -3.919) 7.247 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.214 ( -8.983 0.000 -0.526) 8.999 2.214 ( 8.983 0.000 -0.526) 8.999 2.556 ( -18.269 0.000 -11.715) 21.703 2.556 ( 18.269 0.000 -11.715) 21.703 2.718 ( -12.297 0.000 1.439) 12.381 2.718 ( 12.297 0.000 1.439) 12.381 3.024 ( -3.770 0.000 -1.031) 3.909 3.024 ( 3.770 0.000 -1.031) 3.909 3.681 ( -6.992 0.000 6.158) 9.317 3.681 ( 6.992 0.000 6.158) 9.317 5.148 ( -5.917 0.000 4.358) 7.349 5.148 ( 5.917 0.000 4.358) 7.349 7.322 ( -9.838 0.000 -0.120) 9.839 7.322 ( 9.838 0.000 -0.120) 9.839 7.417 ( -11.487 0.000 -0.149) 11.488 7.417 ( 11.487 0.000 -0.149) 11.488 8.239 ( -1.658 0.000 -3.520) 3.891 8.239 ( 1.658 0.000 -3.520) 3.891 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.836 ( 3.350 3.350 17.444) 18.076 1.121 ( 9.455 9.455 17.625) 22.124 1.745 ( 16.764 16.764 11.422) 26.316 2.335 ( 1.320 1.320 -10.534) 10.699 2.363 ( 3.518 3.518 -15.343) 16.130 3.073 ( 4.498 4.498 -10.720) 12.465 3.148 ( -7.177 -7.177 9.550) 13.937 3.425 ( 1.196 1.196 8.175) 8.348 3.643 ( -4.213 -4.213 -6.175) 8.580 3.824 ( 3.611 3.611 -2.593) 5.728 4.157 ( 5.523 5.523 2.446) 8.184 4.791 ( -6.087 -6.087 5.829) 10.396 6.490 ( -2.304 -2.304 -0.314) 3.274 6.941 ( 1.113 1.113 0.535) 1.662 7.384 ( 26.212 26.212 -10.900) 38.638 8.136 ( -6.077 -6.077 -0.179) 8.597 8.301 ( 2.048 2.048 0.008) 2.896 10.060 ( -26.632 -26.632 11.112) 39.269 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 0.992 ( 12.449 8.410 6.110) 16.219 1.386 ( 16.072 5.858 14.155) 22.203 2.050 ( 8.985 3.278 -10.032) 13.861 2.433 ( 11.091 6.674 6.496) 14.483 2.448 ( 5.846 4.508 -12.768) 14.748 2.977 ( -7.854 -4.587 9.173) 12.918 3.247 ( 9.712 2.824 -7.362) 12.509 3.419 ( -1.402 3.968 7.013) 8.179 3.550 ( -4.862 -4.188 -7.673) 10.003 3.823 ( -3.530 10.866 -3.524) 11.956 4.364 ( 14.355 -2.883 5.808) 15.751 4.687 ( -3.672 -1.248 4.549) 5.977 6.511 ( 3.826 -9.775 -0.470) 10.508 6.968 ( 1.723 1.106 0.713) 2.168 7.846 ( 17.405 15.511 -7.822) 24.591 7.997 ( -7.531 -9.810 -0.406) 12.374 8.321 ( 0.113 5.521 -0.649) 5.560 9.453 ( -31.190 -14.455 9.617) 35.697 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.306 ( 18.134 8.307 -2.968) 20.166 1.730 ( 17.909 3.759 10.415) 21.056 2.109 ( 0.559 -0.464 -14.736) 14.754 2.556 ( 5.994 3.524 -11.466) 13.410 2.716 ( 3.653 2.991 8.004) 9.292 2.891 ( 7.906 2.254 12.620) 15.061 3.328 ( -3.890 -3.624 -3.092) 6.150 3.365 ( -4.813 2.489 2.016) 5.781 3.552 ( 6.678 2.523 -5.152) 8.803 3.702 ( -7.869 10.576 -5.575) 14.312 4.661 ( 3.748 0.832 3.978) 5.528 4.681 ( 14.036 -5.352 8.037) 17.037 6.623 ( 7.142 -13.252 -0.569) 15.065 7.012 ( 2.707 0.739 0.635) 2.877 7.815 ( -9.632 -12.633 0.164) 15.886 8.036 ( -0.655 5.479 1.678) 5.767 8.331 ( 1.841 10.085 -5.169) 11.481 8.905 ( -22.281 -3.194 2.105) 22.607 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.682 ( 18.818 6.086 -7.220) 21.054 2.062 ( 12.500 0.550 1.355) 12.585 2.166 ( 8.698 3.133 -3.544) 9.901 2.582 ( -7.820 -0.176 4.662) 9.106 2.698 ( 5.637 3.315 -8.141) 10.442 3.109 ( -4.413 -3.277 -4.484) 7.094 3.252 ( 8.476 1.722 6.262) 10.678 3.273 ( -4.354 4.237 3.530) 7.026 3.472 ( -11.851 10.893 -2.747) 16.329 3.713 ( 4.801 -0.877 -1.540) 5.118 4.764 ( 8.142 0.625 2.819) 8.639 4.965 ( 11.969 -5.244 8.056) 15.351 6.785 ( 8.910 -14.999 -0.542) 17.455 7.080 ( 4.246 0.230 0.222) 4.258 7.609 ( -10.893 -14.979 0.335) 18.524 7.869 ( -13.429 -1.264 4.302) 14.158 8.375 ( 1.613 12.336 -5.748) 13.705 8.590 ( -10.072 7.133 -2.875) 12.672 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.010 ( 12.900 2.017 -5.211) 14.058 2.250 ( 11.422 1.318 -7.320) 13.630 2.381 ( -3.968 -0.598 5.462) 6.778 2.493 ( 12.153 5.662 1.768) 13.524 2.788 ( -1.180 -0.169 -5.821) 5.942 2.908 ( -8.207 0.732 -10.125) 13.054 3.161 ( -6.635 3.320 0.850) 7.468 3.210 ( -11.722 9.487 -0.588) 15.091 3.504 ( 10.777 1.150 7.508) 13.185 3.750 ( -1.152 -1.479 3.176) 3.688 4.957 ( 10.054 -0.946 2.702) 10.454 5.128 ( 3.967 -4.591 6.427) 8.839 6.972 ( 9.728 -15.803 -0.387) 18.561 7.187 ( 6.691 -0.820 -0.286) 6.747 7.388 ( -11.100 -15.593 0.254) 19.142 7.589 ( -13.425 -2.991 1.198) 13.806 8.391 ( 0.280 13.114 -4.096) 13.742 8.456 ( -4.239 11.996 -3.285) 13.140 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.212 ( -8.730 0.081 0.858) 8.772 2.212 ( 8.730 0.081 0.858) 8.772 2.552 ( -15.701 -0.036 -9.513) 18.358 2.552 ( 15.701 -0.036 -9.513) 18.358 2.785 ( -12.537 5.594 -0.731) 13.748 2.785 ( 12.537 5.594 -0.731) 13.748 3.075 ( -2.813 5.018 -0.954) 5.831 3.075 ( 2.813 5.018 -0.954) 5.831 3.675 ( -6.282 -0.580 5.589) 8.428 3.675 ( 6.282 -0.580 5.589) 8.428 5.116 ( -4.931 -3.062 4.251) 7.195 5.116 ( 4.931 -3.062 4.251) 7.195 7.172 ( -10.366 -15.609 -0.102) 18.738 7.172 ( 10.366 -15.609 -0.102) 18.738 7.355 ( -9.992 -2.499 -0.290) 10.304 7.355 ( 9.992 -2.499 -0.290) 10.304 8.403 ( -1.364 13.362 -3.299) 13.831 8.403 ( 1.364 13.362 -3.299) 13.831 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.223 ( 14.209 14.209 0.844) 20.112 1.564 ( 11.791 11.791 13.593) 21.513 2.088 ( 0.763 0.763 -15.332) 15.370 2.542 ( 5.202 5.202 -15.014) 16.719 2.655 ( 12.989 12.989 11.314) 21.574 2.885 ( -3.486 -3.486 9.495) 10.699 3.297 ( -0.052 -0.052 -5.440) 5.440 3.471 ( 1.063 1.063 6.459) 6.632 3.506 ( 1.131 1.131 -8.891) 9.033 4.044 ( 7.174 7.174 -0.960) 10.191 4.314 ( 1.303 1.303 5.619) 5.913 4.666 ( -0.352 -0.352 4.187) 4.217 6.373 ( -3.385 -3.385 -0.374) 4.802 6.990 ( 1.217 1.217 0.837) 1.913 7.780 ( -11.630 -11.630 -0.276) 16.450 8.100 ( 6.375 6.375 0.718) 9.044 8.422 ( 5.443 5.443 -4.239) 8.787 9.119 ( -16.681 -16.681 3.801) 23.894 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.535 ( 16.534 14.164 -2.837) 21.955 1.837 ( 14.938 6.874 10.897) 19.726 2.106 ( 1.813 0.328 -12.191) 12.330 2.646 ( 4.406 5.105 -11.742) 13.541 2.725 ( -3.783 -1.676 3.608) 5.489 3.008 ( 12.334 7.900 10.411) 17.970 3.231 ( -4.202 -4.074 -5.155) 7.799 3.451 ( -2.698 4.319 4.576) 6.846 3.597 ( 5.876 1.753 -4.161) 7.411 3.974 ( -10.400 15.936 -0.343) 19.033 4.523 ( 15.107 -10.168 6.495) 19.334 4.691 ( 3.260 2.132 2.978) 4.903 6.373 ( 2.954 -10.475 -0.405) 10.891 7.021 ( 2.035 0.415 0.628) 2.170 7.537 ( -12.650 -14.837 -0.210) 19.499 8.048 ( -10.125 -5.157 6.898) 13.293 8.545 ( 5.793 10.662 -6.437) 13.736 8.863 ( -8.441 -0.392 -2.293) 8.755 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.854 ( 14.553 10.855 -3.456) 18.481 2.098 ( 9.239 3.101 -2.314) 10.017 2.225 ( 12.195 2.528 2.248) 12.656 2.587 ( -6.015 0.576 3.586) 7.027 2.777 ( 5.192 4.520 -9.431) 11.676 3.033 ( -6.923 -4.046 -7.209) 10.782 3.323 ( 7.283 4.611 6.282) 10.666 3.380 ( -1.341 5.936 4.134) 7.357 3.683 ( -1.001 -0.890 -0.121) 1.345 3.729 ( -10.171 12.820 -0.422) 16.370 4.779 ( 8.370 -0.684 4.119) 9.354 4.826 ( 11.170 -6.641 4.627) 13.794 6.472 ( 6.589 -15.042 -0.427) 16.428 7.075 ( 3.460 -0.459 0.204) 3.496 7.282 ( -12.774 -17.250 -0.088) 21.465 7.785 ( -14.504 -6.639 4.198) 16.495 8.629 ( 2.701 12.114 -4.796) 13.306 8.756 ( -3.301 8.638 -3.581) 9.916 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.079 ( 8.414 4.920 -0.257) 9.750 2.295 ( 10.422 3.101 -5.931) 12.386 2.378 ( -2.247 0.426 6.143) 6.555 2.612 ( 13.426 5.818 0.267) 14.635 2.778 ( -7.937 -0.730 -6.643) 10.376 2.962 ( 2.257 4.308 -7.957) 9.326 3.238 ( -6.622 3.962 1.105) 7.796 3.424 ( -14.166 10.263 -0.381) 17.497 3.539 ( 8.188 2.666 5.616) 10.280 3.719 ( -0.827 -1.075 2.552) 2.891 4.935 ( 7.229 -1.157 3.021) 7.920 5.005 ( 5.565 -7.270 5.044) 10.453 6.624 ( 8.609 -17.641 -0.290) 19.632 7.034 ( -11.875 -18.590 -0.023) 22.059 7.165 ( 5.611 -1.443 -0.204) 5.797 7.514 ( -12.228 -4.558 1.217) 13.107 8.663 ( 1.005 13.114 -3.635) 13.646 8.708 ( -1.802 12.225 -3.348) 12.802 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.231 ( -7.363 2.123 3.422) 8.393 2.231 ( 7.363 2.123 3.422) 8.393 2.562 ( -12.323 0.989 -7.169) 14.291 2.562 ( 12.323 0.989 -7.169) 14.291 2.902 ( -11.912 5.726 -1.608) 13.314 2.902 ( 11.912 5.726 -1.608) 13.314 3.205 ( -6.222 7.003 -1.245) 9.450 3.205 ( 6.222 7.003 -1.245) 9.450 3.666 ( -4.520 -0.010 4.139) 6.129 3.666 ( 4.520 -0.010 4.139) 6.129 5.037 ( -2.235 -4.590 3.896) 6.422 5.037 ( 2.235 -4.590 3.896) 6.422 6.813 ( -10.307 -18.798 -0.103) 21.439 6.813 ( 10.307 -18.798 -0.103) 21.439 7.306 ( -8.670 -2.665 -0.093) 9.071 7.306 ( 8.670 -2.665 -0.093) 9.071 8.680 ( -1.000 13.404 -3.236) 13.825 8.680 ( 1.000 13.404 -3.236) 13.825 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.842 ( 15.747 15.747 -2.718) 22.435 2.002 ( 9.635 9.635 10.756) 17.360 2.129 ( 2.403 2.403 -9.252) 9.856 2.665 ( -3.294 -3.294 4.598) 6.546 2.763 ( 5.803 5.803 -12.870) 15.263 3.051 ( -4.334 -4.334 -4.816) 7.795 3.275 ( 8.371 8.371 6.149) 13.340 3.512 ( 1.027 1.027 4.640) 4.863 3.617 ( 0.594 0.594 -1.964) 2.136 4.231 ( -4.971 -4.971 7.101) 9.992 4.359 ( 8.160 8.160 -0.216) 11.543 4.749 ( 3.677 3.677 2.341) 5.702 6.232 ( -3.576 -3.576 -0.188) 5.060 7.035 ( 1.064 1.064 0.405) 1.558 7.236 ( -15.203 -15.203 -0.208) 21.501 7.868 ( -11.583 -11.583 5.566) 17.300 8.727 ( 7.322 7.322 -4.767) 11.400 8.882 ( 1.689 1.689 -4.058) 4.709 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.094 ( 7.750 12.458 2.183) 14.833 2.187 ( 8.586 5.922 -5.585) 11.832 2.269 ( 12.141 2.118 5.918) 13.672 2.603 ( -1.597 1.171 2.382) 3.098 2.868 ( 1.780 4.009 -9.030) 10.039 2.955 ( -1.693 -3.267 -7.935) 8.747 3.420 ( 1.467 4.906 4.698) 6.949 3.490 ( 0.734 4.708 2.917) 5.587 3.632 ( 0.363 -3.577 1.953) 4.091 3.967 ( -14.640 8.015 2.779) 16.920 4.645 ( 13.797 -5.767 2.509) 15.162 4.835 ( 4.766 2.510 2.525) 5.949 6.221 ( 2.160 -9.635 -0.157) 9.875 6.939 ( -14.326 -16.825 -0.112) 22.098 7.069 ( 2.448 -0.049 0.140) 2.452 7.629 ( -11.760 -8.513 2.902) 14.805 8.837 ( 3.912 8.605 -3.381) 10.039 8.912 ( 1.113 6.734 -4.221) 8.025 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.201 ( 4.691 7.028 3.319) 9.079 2.366 ( 3.140 3.576 0.982) 4.859 2.401 ( 5.137 2.060 2.075) 5.911 2.725 ( 13.861 5.852 -0.654) 15.060 2.762 ( -8.028 -0.824 -5.956) 10.030 3.056 ( 6.743 4.456 -7.180) 10.811 3.306 ( -7.969 2.873 1.940) 8.690 3.523 ( -7.126 0.416 -0.628) 7.166 3.619 ( 2.063 2.653 5.569) 6.505 3.745 ( -5.486 3.974 0.993) 6.847 4.864 ( 7.837 -5.483 3.104) 10.056 4.923 ( 3.539 -0.308 2.953) 4.619 6.305 ( 6.029 -13.882 -0.119) 15.135 6.673 ( -12.244 -17.266 -0.039) 21.166 7.137 ( 4.453 -1.279 0.008) 4.633 7.414 ( -9.610 -5.245 1.093) 11.003 8.892 ( 1.837 9.743 -3.008) 10.361 8.924 ( 0.073 9.243 -3.815) 9.999 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.297 ( -4.891 4.364 5.335) 8.451 2.297 ( 4.891 4.364 5.335) 8.451 2.587 ( -9.493 1.396 -5.101) 10.867 2.587 ( 9.493 1.396 -5.101) 10.867 3.011 ( -12.471 5.341 -0.438) 13.574 3.011 ( 12.471 5.341 -0.438) 13.574 3.310 ( -9.721 2.796 -2.429) 10.402 3.310 ( 9.721 2.796 -2.429) 10.402 3.681 ( -2.798 1.361 2.949) 4.287 3.681 ( 2.798 1.361 2.949) 4.287 4.952 ( -1.123 -3.390 3.157) 4.767 4.952 ( 1.123 -3.390 3.157) 4.767 6.458 ( -9.270 -16.343 -0.047) 18.790 6.458 ( 9.270 -16.343 -0.047) 18.790 7.249 ( -6.934 -2.877 0.230) 7.511 7.249 ( 6.934 -2.877 0.230) 7.511 8.917 ( -0.753 10.121 -3.292) 10.669 8.917 ( 0.753 10.121 -3.292) 10.669 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.289 ( 5.226 5.226 -2.055) 7.670 2.306 ( 5.620 5.620 7.636) 11.022 2.358 ( 7.318 7.318 2.981) 10.770 2.659 ( 5.833 5.833 -0.539) 8.266 2.846 ( -4.488 -4.488 -6.040) 8.762 2.994 ( 5.528 5.528 -8.998) 11.920 3.492 ( -0.991 -0.991 4.847) 5.045 3.554 ( -1.064 -1.064 -0.227) 1.522 3.554 ( 1.100 1.100 3.265) 3.617 3.963 ( -7.501 -7.501 4.201) 11.409 4.661 ( 6.643 6.643 -0.109) 9.395 4.889 ( 2.660 2.660 2.897) 4.748 6.094 ( -3.292 -3.292 -0.067) 4.656 6.622 ( -14.786 -14.786 -0.068) 20.911 7.079 ( 1.153 1.153 0.154) 1.638 7.461 ( -8.142 -8.142 1.798) 11.654 8.973 ( 5.212 5.212 -2.710) 7.854 9.019 ( 3.971 3.971 -4.341) 7.098 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.346 ( 2.543 7.157 4.772) 8.970 2.419 ( 0.609 2.094 7.773) 8.073 2.465 ( 7.415 3.783 -2.434) 8.673 2.743 ( -5.658 -1.181 -4.864) 7.554 2.861 ( 12.849 7.991 -0.400) 15.137 3.124 ( 7.471 2.499 -6.990) 10.532 3.356 ( -9.394 1.880 3.881) 10.337 3.497 ( -6.663 -2.574 -2.291) 7.501 3.620 ( 3.885 -1.742 3.264) 5.365 3.793 ( -7.074 -0.514 3.007) 7.703 4.815 ( 7.134 0.762 0.875) 7.228 4.929 ( 1.035 0.759 2.766) 3.049 6.084 ( 2.159 -8.197 -0.065) 8.477 6.360 ( -11.382 -13.945 -0.039) 18.000 7.118 ( 2.894 -0.447 0.304) 2.944 7.311 ( -6.728 -4.946 1.077) 8.420 9.050 ( 2.622 6.184 -2.854) 7.299 9.072 ( 1.489 5.705 -3.952) 7.098 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.395 ( -2.168 5.027 6.092) 8.190 2.395 ( 2.168 5.027 6.092) 8.190 2.615 ( -7.118 1.492 -3.496) 8.070 2.615 ( 7.118 1.492 -3.496) 8.070 3.119 ( -11.934 5.495 1.698) 13.247 3.119 ( 11.934 5.495 1.698) 13.247 3.317 ( -9.416 -1.501 -4.322) 10.468 3.317 ( 9.416 -1.501 -4.322) 10.468 3.695 ( -3.733 -0.627 2.934) 4.789 3.695 ( 3.733 -0.627 2.934) 4.789 4.915 ( -2.756 -0.306 2.015) 3.427 4.915 ( 2.756 -0.306 2.015) 3.427 6.175 ( -6.988 -11.767 -0.050) 13.686 6.175 ( 6.988 -11.767 -0.050) 13.686 7.196 ( -4.863 -2.424 0.608) 5.467 7.196 ( 4.863 -2.424 0.608) 5.467 9.081 ( -0.560 6.420 -3.374) 7.274 9.081 ( 0.560 6.420 -3.374) 7.274 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.452 ( 2.370 2.370 6.695) 7.487 2.461 ( 2.380 2.380 5.869) 6.766 2.549 ( 5.099 5.099 -2.193) 7.537 2.711 ( -2.184 -2.184 -3.746) 4.855 3.040 ( 9.614 9.614 1.762) 13.709 3.175 ( 3.253 3.253 -6.549) 8.004 3.346 ( -3.643 -3.643 4.817) 7.053 3.415 ( -6.195 -6.195 -3.721) 9.518 3.596 ( 0.933 0.933 2.215) 2.578 3.739 ( -4.012 -4.012 3.355) 6.591 4.869 ( 3.646 3.646 0.357) 5.168 4.943 ( 0.292 0.292 2.014) 2.056 5.981 ( -2.195 -2.195 -0.081) 3.105 6.126 ( -9.284 -9.284 -0.058) 13.129 7.123 ( 0.928 0.928 0.633) 1.457 7.222 ( -3.957 -3.957 1.055) 5.694 9.141 ( 3.075 3.075 -3.085) 5.332 9.153 ( 2.502 2.502 -3.774) 5.174 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.479 ( -0.480 2.967 5.916) 6.635 2.479 ( 0.480 2.967 5.916) 6.635 2.649 ( -4.199 1.821 -2.591) 5.260 2.649 ( 4.199 1.821 -2.591) 5.260 3.223 ( -8.112 4.514 3.927) 10.080 3.223 ( 8.112 4.514 3.927) 10.080 3.273 ( -6.600 -2.281 -5.229) 8.724 3.273 ( 6.600 -2.281 -5.229) 8.724 3.655 ( -4.087 -2.834 2.602) 5.613 3.655 ( 4.087 -2.834 2.602) 5.613 4.928 ( -1.922 1.151 1.040) 2.470 4.928 ( 1.922 1.151 1.040) 2.470 5.996 ( -3.717 -6.150 -0.083) 7.186 5.996 ( 3.717 -6.150 -0.083) 7.186 7.157 ( -2.519 -1.385 0.908) 3.015 7.157 ( 2.519 -1.385 0.908) 3.015 9.175 ( -0.304 3.047 -3.446) 4.610 9.175 ( 0.304 3.047 -3.446) 4.610 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.507 ( 0.000 0.000 5.516) 5.516 2.507 ( 0.000 0.000 5.516) 5.516 2.672 ( 0.000 0.000 -2.175) 2.175 2.672 ( 0.000 0.000 -2.175) 2.175 3.240 ( 0.000 0.000 -5.920) 5.920 3.240 ( 0.000 0.000 -5.920) 5.920 3.281 ( -0.000 -0.000 6.053) 6.053 3.281 ( 0.000 0.000 6.053) 6.053 3.618 ( 0.000 0.000 1.702) 1.702 3.618 ( 0.000 0.000 1.702) 1.702 4.943 ( 0.000 0.000 0.701) 0.701 4.943 ( 0.000 0.000 0.701) 0.701 5.934 ( 0.000 0.000 -0.100) 0.100 5.934 ( 0.000 0.000 -0.100) 0.100 7.143 ( 0.000 0.000 1.022) 1.022 7.143 ( 0.000 0.000 1.022) 1.022 9.205 ( 0.000 0.000 -3.475) 3.475 9.205 ( 0.000 0.000 -3.475) 3.475 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.264 ( -0.000 -0.000 12.583) 12.583 1.264 ( 0.000 0.000 12.583) 12.583 1.728 ( -0.000 0.000 17.696) 17.696 2.011 ( -0.000 0.000 -10.618) 10.618 2.011 ( 0.000 0.000 -10.618) 10.618 2.663 ( -0.000 0.000 -13.740) 13.740 3.542 ( 0.000 0.000 6.020) 6.020 3.542 ( -0.000 -0.000 6.020) 6.020 3.681 ( -0.000 0.000 -4.132) 4.132 3.681 ( 0.000 0.000 -4.132) 4.132 3.925 ( -0.000 0.000 -1.363) 1.363 5.166 ( 0.000 0.000 2.689) 2.689 6.537 ( -0.000 -0.000 -0.054) 0.054 6.537 ( -0.000 0.000 -0.054) 0.054 6.917 ( 0.000 0.000 0.036) 0.036 8.256 ( -0.000 -0.000 -0.044) 0.044 8.256 ( 0.000 0.000 -0.044) 0.044 10.750 ( 0.000 0.000 0.039) 0.039 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.260 ( -3.580 0.000 22.209) 22.496 1.353 ( 8.588 0.000 11.711) 14.522 1.637 ( 0.193 0.000 -12.023) 12.025 2.050 ( 3.779 0.000 -10.295) 10.967 2.254 ( 16.794 0.000 8.289) 18.729 2.734 ( 7.788 0.000 -13.956) 15.981 3.448 ( -8.310 0.000 8.501) 11.888 3.526 ( -1.593 0.000 5.749) 5.966 3.600 ( -5.184 0.000 -7.065) 8.762 3.657 ( -2.406 0.000 -3.924) 4.603 4.123 ( 15.654 0.000 0.118) 15.655 4.970 ( -13.346 0.000 2.759) 13.628 6.566 ( 2.897 0.000 -0.056) 2.898 6.880 ( 14.595 0.000 -1.352) 14.657 6.974 ( 17.165 0.000 -0.636) 17.176 8.228 ( -2.745 0.000 -0.045) 2.745 8.246 ( -1.023 0.000 -0.024) 1.023 10.445 ( -28.454 0.000 1.744) 28.508 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.166 ( -2.345 0.000 14.187) 14.380 1.583 ( 13.865 0.000 9.833) 16.998 1.729 ( 5.823 0.000 -15.896) 16.929 2.157 ( 6.886 0.000 -9.383) 11.638 2.604 ( 18.002 0.000 14.101) 22.867 2.973 ( 14.879 0.000 -11.479) 18.793 3.269 ( -8.478 0.000 9.411) 12.666 3.477 ( -7.505 0.000 -9.362) 11.999 3.478 ( -3.276 0.000 4.949) 5.935 3.585 ( -4.787 0.000 -3.303) 5.816 4.477 ( 18.992 0.000 2.048) 19.102 4.770 ( -6.178 0.000 1.997) 6.493 6.652 ( 5.684 0.000 -0.062) 5.684 6.951 ( 2.163 0.000 0.016) 2.163 7.521 ( 25.173 0.000 -2.869) 25.336 8.147 ( -5.353 0.000 -0.048) 5.354 8.211 ( -2.629 0.000 -0.031) 2.629 9.742 ( -38.959 0.000 2.933) 39.069 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.231 ( 9.018 0.000 2.558) 9.374 1.838 ( 5.604 0.000 -9.724) 11.223 1.883 ( 15.909 0.000 7.833) 17.733 2.317 ( 8.924 0.000 -8.005) 11.988 2.869 ( 2.029 0.000 7.186) 7.467 3.124 ( 2.844 0.000 12.097) 12.427 3.276 ( -2.559 0.000 -6.141) 6.653 3.374 ( 11.021 0.000 -10.805) 15.434 3.395 ( -5.030 0.000 3.661) 6.222 3.467 ( -7.077 0.000 -2.288) 7.437 4.716 ( 0.913 0.000 1.804) 2.022 4.850 ( 17.308 0.000 2.992) 17.565 6.790 ( 8.166 0.000 -0.068) 8.166 6.999 ( 2.683 0.000 0.099) 2.685 7.899 ( 12.561 0.000 -0.700) 12.581 8.017 ( -7.684 0.000 -0.052) 7.685 8.134 ( -5.249 0.000 -1.008) 5.344 8.997 ( -33.774 0.000 1.104) 33.792 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.500 ( 16.970 0.000 -3.193) 17.268 1.965 ( 7.325 0.000 -4.797) 8.756 2.203 ( 15.886 0.000 5.904) 16.948 2.505 ( 9.716 0.000 -6.261) 11.559 2.727 ( -10.952 0.000 6.902) 12.946 2.999 ( -13.775 0.000 -8.568) 16.222 3.278 ( -6.762 0.000 1.932) 7.033 3.306 ( -9.001 0.000 -0.891) 9.045 3.396 ( 12.184 0.000 6.274) 13.704 3.661 ( 11.919 0.000 -3.237) 12.351 4.801 ( 7.817 0.000 1.270) 7.920 5.142 ( 11.273 0.000 3.379) 11.768 6.973 ( 10.087 0.000 -0.071) 10.087 7.061 ( 3.740 0.000 -0.005) 3.740 7.844 ( -9.589 0.000 -0.057) 9.589 7.906 ( -12.907 0.000 4.395) 13.635 8.107 ( 3.708 0.000 -4.790) 6.057 8.471 ( -17.823 0.000 -1.379) 17.876 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.870 ( 19.387 0.000 -3.632) 19.724 2.133 ( 9.561 0.000 -2.902) 9.992 2.496 ( -11.997 0.000 6.212) 13.509 2.506 ( 14.314 0.000 3.903) 14.837 2.689 ( -16.819 0.000 -9.686) 19.408 2.690 ( 8.304 0.000 -4.069) 9.248 3.110 ( -9.610 0.000 0.431) 9.619 3.137 ( -7.722 0.000 0.170) 7.723 3.616 ( 9.469 0.000 3.624) 10.139 3.799 ( 2.007 0.000 0.419) 2.050 5.009 ( 11.814 0.000 1.253) 11.880 5.276 ( 1.843 0.000 2.852) 3.396 7.157 ( 6.194 0.000 -0.152) 6.196 7.187 ( 11.230 0.000 -0.070) 11.230 7.591 ( -15.970 0.000 1.366) 16.028 7.639 ( -10.910 0.000 -0.062) 10.910 8.156 ( 1.377 0.000 -2.538) 2.888 8.255 ( -5.921 0.000 -1.530) 6.115 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.232 ( -15.545 0.000 2.395) 15.728 2.232 ( 15.545 0.000 2.395) 15.728 2.363 ( -14.278 0.000 -7.273) 16.023 2.363 ( 14.278 0.000 -7.273) 16.023 2.741 ( -6.829 0.000 0.720) 6.867 2.741 ( 6.829 0.000 0.720) 6.867 3.007 ( -2.889 0.000 -0.539) 2.939 3.007 ( 2.889 0.000 -0.539) 2.939 3.763 ( -5.020 0.000 2.101) 5.441 3.763 ( 5.020 0.000 2.101) 5.441 5.215 ( -7.588 0.000 1.951) 7.835 5.215 ( 7.588 0.000 1.951) 7.835 7.322 ( -10.728 0.000 0.058) 10.728 7.322 ( 10.728 0.000 0.058) 10.728 7.415 ( -11.495 0.000 -0.067) 11.495 7.415 ( 11.495 0.000 -0.067) 11.495 8.183 ( -1.931 0.000 -1.681) 2.560 8.183 ( 1.931 0.000 -1.681) 2.560 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.230 ( -3.052 -3.052 20.862) 21.304 1.435 ( 8.041 8.041 11.937) 16.487 1.657 ( 3.159 3.159 -16.592) 17.184 2.084 ( 3.389 3.389 -10.918) 11.923 2.398 ( 12.514 12.514 12.367) 21.591 2.811 ( 7.928 7.928 -13.549) 17.586 3.330 ( -7.807 -7.807 7.952) 13.606 3.514 ( -5.330 -5.330 -6.584) 10.008 3.552 ( 0.230 0.230 4.193) 4.206 3.771 ( 4.637 4.637 -2.265) 6.937 4.183 ( 7.473 7.473 0.531) 10.582 4.879 ( -7.218 -7.218 2.498) 10.508 6.485 ( -2.401 -2.401 -0.163) 3.400 6.950 ( 1.361 1.361 0.258) 1.941 7.260 ( 25.165 25.165 -2.733) 35.693 8.133 ( -6.127 -6.127 -0.080) 8.665 8.302 ( 2.091 2.091 0.026) 2.957 10.182 ( -24.704 -24.704 2.558) 35.030 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.194 ( 1.156 3.185 11.495) 11.984 1.652 ( 13.012 6.739 10.587) 18.078 1.746 ( 5.172 1.769 -14.296) 15.306 2.182 ( 6.365 2.446 -10.701) 12.689 2.690 ( 15.339 7.840 12.821) 21.474 3.032 ( 12.301 5.366 -8.764) 16.029 3.188 ( -5.048 -5.001 7.051) 10.010 3.392 ( -6.777 -5.279 -7.754) 11.572 3.528 ( -2.497 2.749 3.407) 5.040 3.766 ( -4.405 13.933 -2.005) 14.750 4.440 ( 16.827 -3.473 1.905) 17.287 4.754 ( -4.376 -1.392 1.924) 4.979 6.503 ( 3.724 -9.811 -0.224) 10.496 6.979 ( 1.768 1.427 0.324) 2.295 7.746 ( 21.266 18.240 -2.483) 28.127 7.993 ( -7.941 -10.035 -0.111) 12.797 8.317 ( -0.760 5.016 -0.023) 5.074 9.567 ( -34.178 -16.468 2.597) 38.027 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.309 ( 10.259 7.648 2.051) 12.959 1.838 ( 5.831 0.847 -7.659) 9.663 1.952 ( 15.214 5.786 7.820) 18.058 2.333 ( 8.603 1.619 -9.489) 12.910 2.866 ( -2.289 -0.809 5.748) 6.240 3.126 ( 2.473 0.240 8.611) 8.962 3.218 ( -0.992 -3.109 -2.637) 4.195 3.380 ( 9.167 2.582 -6.475) 11.517 3.468 ( -0.620 4.704 0.654) 4.789 3.630 ( -8.753 13.800 -2.130) 16.480 4.720 ( 1.310 0.421 1.680) 2.172 4.790 ( 16.868 -6.016 2.850) 18.135 6.615 ( 7.117 -13.376 -0.258) 15.153 7.022 ( 2.516 0.908 0.283) 2.690 7.817 ( -9.576 -13.275 0.022) 16.369 8.065 ( 9.816 13.046 1.024) 16.358 8.258 ( -5.262 5.813 -2.058) 8.107 8.926 ( -27.637 -6.081 0.331) 28.300 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.581 ( 16.265 7.902 -2.697) 18.283 1.970 ( 7.618 0.808 -4.204) 8.739 2.262 ( 15.526 5.206 6.819) 17.738 2.516 ( 9.471 1.205 -7.318) 12.029 2.718 ( -9.748 -0.751 5.959) 11.450 2.961 ( -12.420 -3.115 -7.173) 14.677 3.323 ( -6.625 3.579 1.621) 7.703 3.396 ( 5.419 5.059 3.990) 8.419 3.441 ( -4.843 7.979 0.404) 9.343 3.667 ( 10.115 0.535 -2.501) 10.433 4.807 ( 7.569 0.610 1.250) 7.696 5.080 ( 11.460 -6.136 3.175) 13.381 6.777 ( 8.985 -15.134 -0.242) 17.602 7.083 ( 3.847 0.293 0.106) 3.859 7.613 ( -10.790 -15.594 0.073) 18.963 7.960 ( -17.013 -1.137 3.955) 17.504 8.262 ( 3.958 12.830 -4.579) 14.186 8.547 ( -10.800 7.110 -1.247) 12.990 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.926 ( 17.739 5.511 -2.602) 18.757 2.144 ( 9.928 1.282 -2.906) 10.424 2.501 ( -11.165 0.506 6.290) 12.825 2.558 ( 13.483 4.528 3.905) 14.749 2.668 ( -8.112 -0.781 -5.578) 9.875 2.726 ( 2.102 2.619 -7.701) 8.402 3.173 ( -8.116 3.411 0.313) 8.809 3.204 ( -10.756 8.708 -0.114) 13.839 3.614 ( 8.698 -0.088 3.227) 9.278 3.783 ( 1.640 -1.446 0.514) 2.246 5.000 ( 10.688 -0.813 1.287) 10.795 5.223 ( 2.566 -5.187 2.699) 6.386 6.966 ( 9.902 -15.846 -0.165) 18.686 7.183 ( 6.448 -0.784 -0.100) 6.496 7.392 ( -11.295 -16.229 0.085) 19.773 7.613 ( -15.877 -2.820 0.887) 16.150 8.317 ( 1.802 13.296 -2.481) 13.645 8.412 ( -4.245 12.454 -1.167) 13.210 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.252 ( -13.878 2.001 3.294) 14.403 2.252 ( 13.878 2.001 3.294) 14.403 2.380 ( -13.597 1.716 -7.066) 15.419 2.380 ( 13.597 1.716 -7.066) 15.419 2.784 ( -5.249 3.916 0.159) 6.551 2.784 ( 5.249 3.916 0.159) 6.551 3.060 ( -1.414 5.073 -0.481) 5.289 3.060 ( 1.414 5.073 -0.481) 5.289 3.749 ( -4.596 -1.267 1.928) 5.142 3.749 ( 4.596 -1.267 1.928) 5.142 5.181 ( -6.387 -3.228 1.904) 7.405 5.181 ( 6.387 -3.228 1.904) 7.405 7.171 ( -10.700 -15.766 -0.011) 19.054 7.171 ( 10.700 -15.766 -0.011) 19.054 7.351 ( -10.548 -2.378 -0.095) 10.813 7.351 ( 10.548 -2.378 -0.095) 10.813 8.352 ( -2.093 13.542 -1.540) 13.789 8.352 ( 2.093 13.542 -1.540) 13.789 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.308 ( 8.428 8.428 5.984) 13.337 1.796 ( 3.414 3.414 -11.570) 12.536 1.837 ( 11.209 11.209 12.582) 20.238 2.256 ( 5.065 5.065 -12.751) 14.625 2.850 ( 5.138 5.138 7.041) 10.118 3.095 ( 1.556 1.556 10.866) 11.086 3.179 ( 1.541 1.541 -5.017) 5.470 3.322 ( 1.838 1.838 -9.844) 10.181 3.559 ( 0.203 0.203 2.327) 2.345 4.029 ( 7.828 7.828 -0.468) 11.081 4.389 ( 2.210 2.210 1.966) 3.692 4.727 ( -0.905 -0.905 1.704) 2.132 6.366 ( -3.335 -3.335 -0.189) 4.720 7.003 ( 1.160 1.160 0.389) 1.686 7.776 ( -11.641 -11.641 -0.123) 16.463 8.104 ( 15.515 15.515 -0.053) 21.942 8.373 ( 0.050 0.050 -1.076) 1.078 9.164 ( -21.417 -21.417 0.999) 30.305 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.524 ( 12.832 13.464 1.106) 18.633 1.880 ( 5.248 3.327 -7.103) 9.437 2.088 ( 13.584 7.403 12.111) 19.647 2.386 ( 7.969 4.041 -13.004) 15.778 2.829 ( -5.074 -2.693 4.553) 7.330 3.065 ( -7.345 -5.484 -3.378) 9.769 3.260 ( 9.851 5.972 6.948) 13.453 3.463 ( 5.401 5.273 -4.095) 8.588 3.550 ( 1.632 3.032 0.452) 3.473 3.964 ( -10.540 18.880 -0.369) 21.626 4.613 ( 15.831 -11.608 2.405) 19.778 4.737 ( 2.381 1.507 1.373) 3.135 6.366 ( 2.910 -10.243 -0.188) 10.651 7.031 ( 1.772 0.298 0.288) 1.819 7.533 ( -12.568 -14.899 -0.101) 19.492 8.187 ( -11.645 -5.568 6.323) 14.373 8.411 ( 7.531 12.017 -6.229) 15.489 8.828 ( -10.431 -2.175 -1.003) 10.702 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.800 ( 14.442 13.729 -1.488) 19.982 2.009 ( 7.749 3.181 -3.432) 9.052 2.368 ( 14.263 4.354 9.514) 17.689 2.563 ( 8.913 3.934 -9.465) 13.583 2.703 ( -6.844 -0.691 4.277) 8.100 2.893 ( -9.405 -3.581 -5.970) 11.701 3.403 ( -5.213 4.262 1.796) 6.969 3.462 ( 7.694 3.147 3.056) 8.857 3.674 ( 3.917 1.309 -0.302) 4.141 3.712 ( -11.790 14.889 -0.980) 19.017 4.829 ( 6.739 1.639 1.274) 7.052 4.906 ( 12.394 -10.869 2.457) 16.667 6.465 ( 6.634 -14.819 -0.191) 16.237 7.078 ( 3.108 -0.511 0.100) 3.152 7.280 ( -12.698 -17.328 -0.053) 21.482 7.858 ( -17.942 -8.023 2.498) 19.812 8.536 ( 4.410 13.306 -3.343) 14.411 8.712 ( -3.115 8.529 -1.036) 9.139 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.079 ( 13.035 9.333 0.202) 16.033 2.190 ( 10.512 3.532 -3.313) 11.574 2.516 ( -8.644 0.974 6.481) 10.848 2.639 ( 0.759 2.079 -2.536) 3.367 2.671 ( 3.651 1.821 0.967) 4.193 2.808 ( 7.202 5.655 -7.297) 11.709 3.253 ( -8.191 4.254 0.401) 9.239 3.411 ( -13.809 10.043 -0.508) 17.083 3.624 ( 6.297 1.895 2.465) 7.023 3.750 ( 0.896 -1.645 0.628) 1.976 4.981 ( 7.650 -0.929 1.363) 7.826 5.081 ( 4.828 -8.580 2.216) 10.092 6.620 ( 8.758 -17.498 -0.129) 19.568 7.034 ( -11.892 -18.664 -0.011) 22.130 7.162 ( 5.450 -1.295 -0.084) 5.602 7.534 ( -14.022 -4.787 0.682) 14.833 8.596 ( 2.056 13.573 -2.194) 13.902 8.665 ( -1.932 12.063 -1.075) 12.264 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.310 ( -9.679 3.691 4.349) 11.234 2.310 ( 9.679 3.691 4.349) 11.234 2.431 ( -11.050 3.270 -5.789) 12.896 2.431 ( 11.050 3.270 -5.789) 12.896 2.880 ( -5.679 5.420 -0.606) 7.873 2.880 ( 5.679 5.420 -0.606) 7.873 3.185 ( -5.834 6.439 -0.601) 8.710 3.185 ( 5.834 6.439 -0.601) 8.710 3.723 ( -3.370 -0.949 1.520) 3.817 3.723 ( 3.370 -0.949 1.520) 3.817 5.096 ( -3.074 -4.981 1.749) 6.109 5.096 ( 3.074 -4.981 1.749) 6.109 6.811 ( -10.421 -18.755 -0.046) 21.455 6.811 ( 10.421 -18.755 -0.046) 21.455 7.305 ( -9.156 -2.476 -0.008) 9.485 7.305 ( 9.156 -2.476 -0.008) 9.485 8.631 ( -1.607 13.404 -1.482) 13.581 8.631 ( 1.607 13.404 -1.482) 13.581 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 1.820 ( 15.441 15.441 0.415) 21.841 1.970 ( 5.696 5.696 -5.736) 9.889 2.236 ( 7.681 7.681 12.730) 16.735 2.505 ( 7.840 7.840 -13.217) 17.252 2.765 ( -3.716 -3.716 4.534) 6.941 2.946 ( -6.346 -6.346 -4.591) 10.080 3.394 ( 6.778 6.778 4.488) 10.585 3.572 ( 3.665 3.665 -2.277) 5.661 3.573 ( 0.504 0.504 1.559) 1.715 4.326 ( -5.317 -5.317 2.485) 7.919 4.356 ( 8.219 8.219 -0.078) 11.624 4.786 ( 3.537 3.537 1.164) 5.136 6.229 ( -3.496 -3.496 -0.089) 4.944 7.041 ( 0.856 0.856 0.185) 1.225 7.232 ( -15.149 -15.149 -0.094) 21.424 7.963 ( -14.340 -14.340 3.201) 20.530 8.630 ( 8.994 8.994 -3.620) 13.224 8.834 ( 1.624 1.624 -1.082) 2.539 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.095 ( 9.301 7.001 -2.270) 11.860 2.110 ( 10.305 15.273 -0.435) 18.429 2.421 ( 11.412 1.498 7.830) 13.921 2.663 ( 1.050 3.581 -0.901) 3.839 2.701 ( 3.331 2.535 -3.181) 5.257 2.821 ( -5.283 -3.627 -5.383) 8.369 3.489 ( -3.527 4.232 2.203) 5.934 3.521 ( 1.705 2.598 0.225) 3.115 3.662 ( 3.494 -2.125 0.888) 4.185 4.002 ( -16.739 10.943 0.842) 20.016 4.684 ( 14.549 -9.192 1.182) 17.250 4.875 ( 5.057 2.805 1.226) 5.911 6.219 ( 2.167 -9.490 -0.071) 9.735 6.938 ( -14.256 -16.804 -0.050) 22.037 7.071 ( 2.277 -0.076 0.063) 2.279 7.676 ( -13.723 -9.672 1.472) 16.853 8.766 ( 4.858 9.534 -2.588) 11.009 8.864 ( 1.175 6.521 -1.003) 6.701 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.251 ( 7.653 6.527 1.238) 10.135 2.312 ( 9.118 9.440 -1.430) 13.202 2.537 ( -4.767 1.113 6.369) 8.033 2.655 ( -6.633 0.407 -4.889) 8.250 2.732 ( 13.219 3.979 1.341) 13.870 2.925 ( 10.547 5.343 -5.118) 12.883 3.332 ( -9.459 3.726 0.671) 10.189 3.504 ( -8.589 -0.305 -0.766) 8.628 3.705 ( 0.916 0.369 2.897) 3.061 3.754 ( -4.667 5.969 -0.240) 7.581 4.912 ( 8.003 -7.386 1.392) 10.979 4.969 ( 3.756 -0.246 1.366) 4.004 6.303 ( 6.082 -13.792 -0.054) 15.073 6.672 ( -12.216 -17.260 -0.020) 21.146 7.137 ( 4.462 -1.086 0.009) 4.592 7.432 ( -10.646 -5.338 0.539) 11.922 8.834 ( 2.322 10.113 -1.967) 10.561 8.876 ( 0.011 8.974 -1.147) 9.047 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.395 ( -6.067 4.773 4.001) 8.695 2.395 ( 6.067 4.773 4.001) 8.695 2.503 ( -7.391 3.677 -3.308) 8.893 2.503 ( 7.391 3.677 -3.308) 8.893 2.996 ( -9.408 6.299 -0.690) 11.343 2.996 ( 9.408 6.299 -0.690) 11.343 3.271 ( -9.331 1.534 -1.149) 9.525 3.271 ( 9.331 1.534 -1.149) 9.525 3.725 ( -0.962 1.088 1.247) 1.914 3.725 ( 0.962 1.088 1.247) 1.914 5.001 ( -1.081 -4.136 1.425) 4.506 5.001 ( 1.081 -4.136 1.425) 4.506 6.457 ( -9.310 -16.322 -0.023) 18.790 6.457 ( 9.310 -16.322 -0.023) 18.790 7.253 ( -7.322 -2.607 0.120) 7.774 7.253 ( 7.322 -2.607 0.120) 7.774 8.866 ( -1.005 10.072 -1.491) 10.231 8.866 ( 1.005 10.072 -1.491) 10.231 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.228 ( 7.370 7.370 -1.948) 10.603 2.435 ( 12.623 12.623 2.259) 17.994 2.450 ( 3.743 3.743 5.647) 7.740 2.671 ( 0.699 0.699 2.268) 2.474 2.743 ( -3.414 -3.414 -4.472) 6.582 2.836 ( 7.687 7.687 -5.919) 12.378 3.536 ( -0.481 -0.481 -0.157) 0.698 3.567 ( -2.868 -2.868 1.436) 4.303 3.597 ( 0.689 0.689 1.094) 1.465 4.027 ( -8.078 -8.078 1.899) 11.581 4.659 ( 6.736 6.736 -0.042) 9.527 4.933 ( 2.755 2.755 1.322) 4.115 6.093 ( -3.278 -3.278 -0.030) 4.637 6.621 ( -14.752 -14.752 -0.030) 20.862 7.081 ( 1.211 1.211 0.068) 1.714 7.489 ( -8.879 -8.879 0.854) 12.585 8.915 ( 5.649 5.649 -2.130) 8.268 8.968 ( 3.879 3.879 -1.089) 5.592 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.378 ( 7.235 6.621 -0.548) 9.822 2.487 ( 2.642 6.499 2.779) 7.546 2.559 ( -1.301 1.138 5.771) 6.024 2.659 ( -4.201 -0.052 -3.812) 5.673 2.850 ( 14.792 8.418 -0.357) 17.024 3.007 ( 9.546 3.100 -4.013) 10.809 3.407 ( -10.392 3.611 1.318) 11.080 3.454 ( -8.243 -4.317 -1.499) 9.425 3.668 ( 3.702 -3.001 1.323) 4.946 3.841 ( -7.627 0.584 1.456) 7.787 4.829 ( 8.088 -0.413 0.424) 8.110 4.971 ( 0.677 0.356 1.237) 1.454 6.083 ( 2.161 -8.196 -0.030) 8.476 6.359 ( -11.377 -13.951 -0.018) 18.002 7.123 ( 3.070 -0.202 0.137) 3.079 7.328 ( -7.181 -4.958 0.497) 8.740 8.997 ( 2.740 6.310 -1.808) 7.112 9.021 ( 1.485 5.570 -1.266) 5.902 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.494 ( -4.071 4.945 3.139) 7.133 2.494 ( 4.071 4.945 3.139) 7.133 2.567 ( -4.535 2.668 -1.261) 5.410 2.567 ( 4.535 2.668 -1.261) 5.410 3.130 ( -9.560 6.988 -0.221) 11.844 3.130 ( 9.560 6.988 -0.221) 11.844 3.254 ( -7.312 -2.426 -1.687) 7.887 3.254 ( 7.312 -2.426 -1.687) 7.887 3.739 ( -3.642 -0.572 1.263) 3.897 3.739 ( 3.642 -0.572 1.263) 3.897 4.946 ( -3.491 -1.216 0.919) 3.809 4.946 ( 3.491 -1.216 0.919) 3.809 6.175 ( -7.004 -11.786 -0.023) 13.710 6.175 ( 7.004 -11.786 -0.023) 13.710 7.205 ( -5.159 -2.155 0.276) 5.597 7.205 ( 5.159 -2.155 0.276) 5.597 9.030 ( -0.575 6.362 -1.520) 6.566 9.030 ( 0.575 6.362 -1.520) 6.566 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.507 ( 5.869 5.869 -0.606) 8.322 2.560 ( 1.862 1.862 3.305) 4.226 2.582 ( 0.799 0.799 4.519) 4.659 2.650 ( -0.986 -0.986 -2.698) 3.037 3.059 ( 11.746 11.746 0.342) 16.615 3.071 ( 3.953 3.953 -3.319) 6.501 3.333 ( -7.408 -7.408 -2.084) 10.682 3.436 ( -3.082 -3.082 2.039) 4.812 3.624 ( 0.602 0.602 0.669) 1.083 3.790 ( -4.541 -4.541 1.508) 6.596 4.874 ( 3.861 3.861 0.165) 5.463 4.973 ( -0.416 -0.416 0.901) 1.076 5.979 ( -2.208 -2.208 -0.036) 3.123 6.125 ( -9.304 -9.304 -0.026) 13.158 7.132 ( 1.170 1.170 0.281) 1.678 7.238 ( -4.018 -4.018 0.474) 5.703 9.089 ( 3.054 3.054 -1.682) 4.634 9.100 ( 2.486 2.486 -1.404) 3.785 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.576 ( -1.074 2.668 3.217) 4.315 2.576 ( 1.074 2.668 3.217) 4.315 2.612 ( -2.869 2.178 -1.072) 3.758 2.612 ( 2.869 2.178 -1.072) 3.758 3.181 ( -7.022 -2.555 -2.720) 7.952 3.181 ( 7.022 -2.555 -2.720) 7.952 3.287 ( -10.346 6.451 1.525) 12.287 3.287 ( 10.346 6.451 1.525) 12.287 3.692 ( -4.844 -3.693 1.046) 6.180 3.692 ( 4.844 -3.693 1.046) 6.180 4.944 ( -2.634 0.620 0.473) 2.747 4.944 ( 2.634 0.620 0.473) 2.747 5.995 ( -3.728 -6.173 -0.037) 7.212 5.995 ( 3.728 -6.173 -0.037) 7.212 7.171 ( -2.688 -1.219 0.404) 2.979 7.171 ( 2.688 -1.219 0.404) 2.979 9.122 ( -0.268 3.006 -1.548) 3.392 9.122 ( 0.268 3.006 -1.548) 3.392 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 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| 2.598 ( 0.000 0.000 2.912) 2.912 2.598 ( 0.000 0.000 2.912) 2.912 2.642 ( -0.000 -0.000 -0.805) 0.805 2.642 ( 0.000 0.000 -0.805) 0.805 3.149 ( 0.000 0.000 -2.816) 2.816 3.149 ( 0.000 0.000 -2.816) 2.816 3.370 ( 0.000 0.000 2.500) 2.500 3.370 ( 0.000 0.000 2.500) 2.500 3.638 ( 0.000 0.000 0.452) 0.452 3.638 ( 0.000 0.000 0.452) 0.452 4.953 ( 0.000 0.000 0.315) 0.315 4.953 ( 0.000 0.000 0.315) 0.315 5.933 ( 0.000 0.000 -0.045) 0.045 5.933 ( 0.000 0.000 -0.045) 0.045 7.158 ( 0.000 0.000 0.453) 0.453 7.158 ( 0.000 0.000 0.453) 0.453 9.152 ( 0.000 0.000 -1.560) 1.560 9.152 ( 0.000 0.000 -1.560) 1.560 =================== 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 10.0 698.034 698.034 551.055 0.000 0.000 0.000 3/18144 20.0 138.474 138.474 70.213 -0.000 0.000 0.000 3/18144 30.0 56.139 56.139 28.960 0.000 0.000 0.000 3/18144 40.0 34.635 34.635 19.024 0.000 0.000 0.000 3/18144 50.0 25.090 25.090 14.331 0.000 0.000 0.000 3/18144 60.0 19.632 19.632 11.445 0.000 0.000 0.000 3/18144 70.0 16.100 16.100 9.479 0.000 0.000 0.000 3/18144 80.0 13.644 13.644 8.065 0.000 0.000 0.000 3/18144 90.0 11.847 11.847 7.007 0.000 0.000 0.000 3/18144 100.0 10.480 10.480 6.192 0.000 0.000 0.000 3/18144 110.0 9.407 9.407 5.546 0.000 0.000 0.000 3/18144 120.0 8.541 8.541 5.024 0.000 0.000 0.000 3/18144 130.0 7.828 7.828 4.592 0.000 0.000 0.000 3/18144 140.0 7.229 7.229 4.231 0.000 0.000 0.000 3/18144 150.0 6.719 6.719 3.923 0.000 0.000 0.000 3/18144 160.0 6.279 6.279 3.658 0.000 0.000 0.000 3/18144 170.0 5.895 5.895 3.428 0.000 0.000 0.000 3/18144 180.0 5.556 5.556 3.225 0.000 0.000 0.000 3/18144 190.0 5.255 5.255 3.046 0.000 0.000 0.000 3/18144 200.0 4.986 4.986 2.886 0.000 0.000 0.000 3/18144 210.0 4.744 4.744 2.742 0.000 0.000 0.000 3/18144 220.0 4.525 4.525 2.612 0.000 0.000 0.000 3/18144 230.0 4.325 4.325 2.494 0.000 0.000 0.000 3/18144 240.0 4.143 4.143 2.387 0.000 0.000 0.000 3/18144 250.0 3.975 3.975 2.288 0.000 0.000 0.000 3/18144 260.0 3.821 3.821 2.198 0.000 0.000 0.000 3/18144 270.0 3.678 3.678 2.114 0.000 0.000 0.000 3/18144 280.0 3.546 3.546 2.037 0.000 0.000 0.000 3/18144 290.0 3.423 3.423 1.965 0.000 0.000 0.000 3/18144 300.0 3.309 3.309 1.898 0.000 0.000 0.000 3/18144 310.0 3.201 3.201 1.836 0.000 0.000 0.000 3/18144 320.0 3.101 3.101 1.778 0.000 0.000 0.000 3/18144 330.0 3.007 3.007 1.723 0.000 0.000 0.000 3/18144 340.0 2.918 2.918 1.671 0.000 0.000 0.000 3/18144 350.0 2.835 2.835 1.623 0.000 0.000 0.000 3/18144 360.0 2.756 2.756 1.577 0.000 0.000 0.000 3/18144 370.0 2.681 2.681 1.534 0.000 0.000 0.000 3/18144 380.0 2.611 2.611 1.493 0.000 0.000 0.000 3/18144 390.0 2.544 2.544 1.455 0.000 0.000 0.000 3/18144 400.0 2.480 2.480 1.418 0.000 0.000 0.000 3/18144 410.0 2.420 2.420 1.383 0.000 0.000 0.000 3/18144 420.0 2.362 2.362 1.350 0.000 0.000 0.000 3/18144 430.0 2.307 2.307 1.318 0.000 0.000 0.000 3/18144 440.0 2.255 2.255 1.288 0.000 0.000 0.000 3/18144 450.0 2.205 2.205 1.259 0.000 0.000 0.000 3/18144 460.0 2.157 2.157 1.232 0.000 0.000 0.000 3/18144 470.0 2.111 2.111 1.206 0.000 0.000 0.000 3/18144 480.0 2.067 2.067 1.180 0.000 0.000 0.000 3/18144 490.0 2.025 2.025 1.156 0.000 0.000 0.000 3/18144 500.0 1.984 1.984 1.133 0.000 0.000 0.000 3/18144 510.0 1.946 1.946 1.111 0.000 0.000 0.000 3/18144 520.0 1.908 1.908 1.089 0.000 0.000 0.000 3/18144 530.0 1.872 1.872 1.068 0.000 0.000 0.000 3/18144 540.0 1.838 1.838 1.049 0.000 0.000 0.000 3/18144 550.0 1.804 1.804 1.029 0.000 0.000 0.000 3/18144 560.0 1.772 1.772 1.011 0.000 0.000 0.000 3/18144 570.0 1.741 1.741 0.993 0.000 0.000 0.000 3/18144 580.0 1.711 1.711 0.976 0.000 0.000 0.000 3/18144 590.0 1.682 1.682 0.960 0.000 0.000 0.000 3/18144 600.0 1.654 1.654 0.943 0.000 0.000 0.000 3/18144 610.0 1.627 1.627 0.928 0.000 0.000 0.000 3/18144 620.0 1.601 1.601 0.913 0.000 0.000 0.000 3/18144 630.0 1.575 1.575 0.898 0.000 0.000 0.000 3/18144 640.0 1.551 1.551 0.884 0.000 0.000 0.000 3/18144 650.0 1.527 1.527 0.871 0.000 0.000 0.000 3/18144 660.0 1.504 1.504 0.858 0.000 0.000 0.000 3/18144 670.0 1.482 1.482 0.845 0.000 0.000 0.000 3/18144 680.0 1.460 1.460 0.832 0.000 0.000 0.000 3/18144 690.0 1.439 1.439 0.820 0.000 0.000 0.000 3/18144 700.0 1.418 1.418 0.809 0.000 0.000 0.000 3/18144 710.0 1.398 1.398 0.797 0.000 0.000 0.000 3/18144 720.0 1.379 1.379 0.786 0.000 0.000 0.000 3/18144 730.0 1.360 1.360 0.775 0.000 0.000 0.000 3/18144 740.0 1.342 1.342 0.765 0.000 0.000 0.000 3/18144 750.0 1.324 1.324 0.755 0.000 0.000 0.000 3/18144 760.0 1.306 1.306 0.745 0.000 0.000 0.000 3/18144 770.0 1.289 1.289 0.735 0.000 0.000 0.000 3/18144 780.0 1.273 1.273 0.726 0.000 0.000 0.000 3/18144 790.0 1.257 1.257 0.716 0.000 0.000 0.000 3/18144 800.0 1.241 1.241 0.707 0.000 0.000 0.000 3/18144 810.0 1.226 1.226 0.699 0.000 0.000 0.000 3/18144 820.0 1.211 1.211 0.690 0.000 0.000 0.000 3/18144 830.0 1.196 1.196 0.682 0.000 0.000 0.000 3/18144 840.0 1.182 1.182 0.674 0.000 0.000 0.000 3/18144 850.0 1.168 1.168 0.666 0.000 0.000 0.000 3/18144 860.0 1.155 1.155 0.658 0.000 0.000 0.000 3/18144 870.0 1.141 1.141 0.651 0.000 0.000 0.000 3/18144 880.0 1.129 1.129 0.643 0.000 0.000 0.000 3/18144 890.0 1.116 1.116 0.636 0.000 0.000 0.000 3/18144 900.0 1.103 1.103 0.629 0.000 0.000 0.000 3/18144 910.0 1.091 1.091 0.622 0.000 0.000 0.000 3/18144 920.0 1.080 1.080 0.615 0.000 0.000 0.000 3/18144 930.0 1.068 1.068 0.609 0.000 0.000 0.000 3/18144 940.0 1.057 1.057 0.602 0.000 0.000 0.000 3/18144 950.0 1.046 1.046 0.596 0.000 0.000 0.000 3/18144 960.0 1.035 1.035 0.590 0.000 0.000 0.000 3/18144 970.0 1.024 1.024 0.583 0.000 0.000 0.000 3/18144 980.0 1.014 1.014 0.578 0.000 0.000 0.000 3/18144 990.0 1.003 1.003 0.572 0.000 0.000 0.000 3/18144 1000.0 0.993 0.993 0.566 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 05:17:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|