----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:37:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.078198250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078198250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.289636000000000 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.16183903502087 140.908 2 Pr 0.00000000000000 0.50000000000000 0.83816096497913 140.908 *3 Br 0.50000000000000 0.00000000000000 0.63426456981966 79.904 4 Br 0.00000000000000 0.50000000000000 0.36573543018034 79.904 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.078198250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078198250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.289636000000000 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.16183903502087 140.908 > 1 2 Pr 0.00000000000000 0.50000000000000 0.83816096497913 140.908 > 2 *3 Br 0.50000000000000 0.00000000000000 0.63426456981966 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.36573543018034 79.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.234594749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.234594749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.579272000000000 Atomic positions (fractional): *1 Pr 0.16666666666667 0.00000000000000 0.08091951751043 140.908 > 1 2 Pr 0.50000000000000 0.00000000000000 0.08091951751043 140.908 > 1 3 Pr 0.83333333333333 0.00000000000000 0.08091951751043 140.908 > 1 4 Pr 0.16666666666667 0.33333333333333 0.08091951751043 140.908 > 1 5 Pr 0.50000000000000 0.33333333333333 0.08091951751043 140.908 > 1 6 Pr 0.83333333333333 0.33333333333333 0.08091951751043 140.908 > 1 7 Pr 0.16666666666667 0.66666666666667 0.08091951751043 140.908 > 1 8 Pr 0.50000000000000 0.66666666666667 0.08091951751043 140.908 > 1 9 Pr 0.83333333333333 0.66666666666667 0.08091951751043 140.908 > 1 10 Pr 0.16666666666667 0.00000000000000 0.58091951751043 140.908 > 1 11 Pr 0.50000000000000 0.00000000000000 0.58091951751043 140.908 > 1 12 Pr 0.83333333333333 0.00000000000000 0.58091951751043 140.908 > 1 13 Pr 0.16666666666667 0.33333333333333 0.58091951751043 140.908 > 1 14 Pr 0.50000000000000 0.33333333333333 0.58091951751043 140.908 > 1 15 Pr 0.83333333333333 0.33333333333333 0.58091951751043 140.908 > 1 16 Pr 0.16666666666667 0.66666666666667 0.58091951751043 140.908 > 1 17 Pr 0.50000000000000 0.66666666666667 0.58091951751043 140.908 > 1 18 Pr 0.83333333333333 0.66666666666667 0.58091951751043 140.908 > 1 19 Pr 0.00000000000000 0.16666666666667 0.41908048248957 140.908 > 2 20 Pr 0.33333333333333 0.16666666666667 0.41908048248957 140.908 > 2 21 Pr 0.66666666666667 0.16666666666667 0.41908048248957 140.908 > 2 22 Pr 0.00000000000000 0.50000000000000 0.41908048248957 140.908 > 2 23 Pr 0.33333333333333 0.50000000000000 0.41908048248957 140.908 > 2 24 Pr 0.66666666666667 0.50000000000000 0.41908048248957 140.908 > 2 25 Pr 0.00000000000000 0.83333333333333 0.41908048248957 140.908 > 2 26 Pr 0.33333333333333 0.83333333333333 0.41908048248957 140.908 > 2 27 Pr 0.66666666666667 0.83333333333333 0.41908048248957 140.908 > 2 28 Pr 0.00000000000000 0.16666666666667 0.91908048248957 140.908 > 2 29 Pr 0.33333333333333 0.16666666666667 0.91908048248957 140.908 > 2 30 Pr 0.66666666666667 0.16666666666667 0.91908048248957 140.908 > 2 31 Pr 0.00000000000000 0.50000000000000 0.91908048248957 140.908 > 2 32 Pr 0.33333333333333 0.50000000000000 0.91908048248957 140.908 > 2 33 Pr 0.66666666666667 0.50000000000000 0.91908048248957 140.908 > 2 34 Pr 0.00000000000000 0.83333333333333 0.91908048248957 140.908 > 2 35 Pr 0.33333333333333 0.83333333333333 0.91908048248957 140.908 > 2 36 Pr 0.66666666666667 0.83333333333333 0.91908048248957 140.908 > 2 *37 Br 0.16666666666667 0.00000000000000 0.31713228490983 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.31713228490983 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.31713228490983 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.31713228490983 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.31713228490983 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.31713228490983 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.31713228490983 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.31713228490983 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.31713228490983 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.81713228490983 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.81713228490983 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.81713228490983 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.81713228490983 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.81713228490983 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.81713228490983 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.81713228490983 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.81713228490983 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.81713228490983 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.18286771509017 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.18286771509017 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.18286771509017 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.18286771509017 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.18286771509017 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.18286771509017 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.18286771509017 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.18286771509017 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.18286771509017 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.68286771509017 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.68286771509017 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.68286771509017 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.68286771509017 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.68286771509017 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.68286771509017 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.68286771509017 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.68286771509017 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.68286771509017 79.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0186167 0.0000000 0.0000000 0.0000000 5.0186167 0.0000000 0.0000000 0.0000000 4.7685611 -------------------------- Born effective charges -------------------------- 1 Pr 4.3445464 0.0000000 0.0000000 0.0000000 4.3445464 0.0000000 0.0000000 0.0000000 3.7113202 2 Pr 4.3445464 0.0000000 0.0000000 0.0000000 4.3445464 0.0000000 0.0000000 0.0000000 3.7113202 3 Br -1.3834190 0.0000000 0.0000000 0.0000000 -1.3834190 0.0000000 0.0000000 0.0000000 -1.3456576 4 Br -1.3834190 0.0000000 0.0000000 0.0000000 -1.3834190 0.0000000 0.0000000 0.0000000 -1.3456576 5 O -2.9611275 0.0000000 0.0000000 0.0000000 -2.9611275 0.0000000 0.0000000 0.0000000 -2.3656625 6 O -2.9611275 0.0000000 0.0000000 0.0000000 -2.9611275 0.0000000 0.0000000 0.0000000 -2.3656625 ---------------------------------------------------------------------------- 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: 256 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: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 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 2026-01-09 04:37:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:37:53]------------------------- 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 4.078198250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078198250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.289636000000000 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.16183903502087 140.908 2 Pr 0.00000000000000 0.50000000000000 0.83816096497913 140.908 3 Br 0.50000000000000 0.00000000000000 0.63426456981966 79.904 4 Br 0.00000000000000 0.50000000000000 0.36573543018034 79.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.234594749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.234594749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.579272000000000 Atomic positions (fractional): 1 Pr 0.16666666666667 0.00000000000000 0.08091951751043 140.908 > 1 2 Pr 0.50000000000000 0.00000000000000 0.08091951751043 140.908 > 1 3 Pr 0.83333333333333 0.00000000000000 0.08091951751043 140.908 > 1 4 Pr 0.16666666666667 0.33333333333333 0.08091951751043 140.908 > 1 5 Pr 0.50000000000000 0.33333333333333 0.08091951751043 140.908 > 1 6 Pr 0.83333333333333 0.33333333333333 0.08091951751043 140.908 > 1 7 Pr 0.16666666666667 0.66666666666667 0.08091951751043 140.908 > 1 8 Pr 0.50000000000000 0.66666666666667 0.08091951751043 140.908 > 1 9 Pr 0.83333333333333 0.66666666666667 0.08091951751043 140.908 > 1 10 Pr 0.16666666666667 0.00000000000000 0.58091951751043 140.908 > 1 11 Pr 0.50000000000000 0.00000000000000 0.58091951751043 140.908 > 1 12 Pr 0.83333333333333 0.00000000000000 0.58091951751043 140.908 > 1 13 Pr 0.16666666666667 0.33333333333333 0.58091951751043 140.908 > 1 14 Pr 0.50000000000000 0.33333333333333 0.58091951751043 140.908 > 1 15 Pr 0.83333333333333 0.33333333333333 0.58091951751043 140.908 > 1 16 Pr 0.16666666666667 0.66666666666667 0.58091951751043 140.908 > 1 17 Pr 0.50000000000000 0.66666666666667 0.58091951751043 140.908 > 1 18 Pr 0.83333333333333 0.66666666666667 0.58091951751043 140.908 > 1 19 Pr 0.00000000000000 0.16666666666667 0.41908048248957 140.908 > 19 20 Pr 0.33333333333333 0.16666666666667 0.41908048248957 140.908 > 19 21 Pr 0.66666666666667 0.16666666666667 0.41908048248957 140.908 > 19 22 Pr 0.00000000000000 0.50000000000000 0.41908048248957 140.908 > 19 23 Pr 0.33333333333333 0.50000000000000 0.41908048248957 140.908 > 19 24 Pr 0.66666666666667 0.50000000000000 0.41908048248957 140.908 > 19 25 Pr 0.00000000000000 0.83333333333333 0.41908048248957 140.908 > 19 26 Pr 0.33333333333333 0.83333333333333 0.41908048248957 140.908 > 19 27 Pr 0.66666666666667 0.83333333333333 0.41908048248957 140.908 > 19 28 Pr 0.00000000000000 0.16666666666667 0.91908048248957 140.908 > 19 29 Pr 0.33333333333333 0.16666666666667 0.91908048248957 140.908 > 19 30 Pr 0.66666666666667 0.16666666666667 0.91908048248957 140.908 > 19 31 Pr 0.00000000000000 0.50000000000000 0.91908048248957 140.908 > 19 32 Pr 0.33333333333333 0.50000000000000 0.91908048248957 140.908 > 19 33 Pr 0.66666666666667 0.50000000000000 0.91908048248957 140.908 > 19 34 Pr 0.00000000000000 0.83333333333333 0.91908048248957 140.908 > 19 35 Pr 0.33333333333333 0.83333333333333 0.91908048248957 140.908 > 19 36 Pr 0.66666666666667 0.83333333333333 0.91908048248957 140.908 > 19 37 Br 0.16666666666667 0.00000000000000 0.31713228490983 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31713228490983 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31713228490983 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31713228490983 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31713228490983 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31713228490983 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31713228490983 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31713228490983 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31713228490983 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81713228490983 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81713228490983 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81713228490983 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81713228490983 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81713228490983 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81713228490983 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81713228490983 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81713228490983 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81713228490983 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18286771509017 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18286771509017 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18286771509017 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18286771509017 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18286771509017 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18286771509017 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18286771509017 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18286771509017 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18286771509017 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68286771509017 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68286771509017 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68286771509017 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68286771509017 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68286771509017 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68286771509017 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68286771509017 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68286771509017 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68286771509017 79.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0186167 0.0000000 0.0000000 0.0000000 5.0186167 0.0000000 0.0000000 0.0000000 4.7685611 -------------------------- Born effective charges -------------------------- 1 Pr 4.3445464 0.0000000 0.0000000 0.0000000 4.3445464 0.0000000 0.0000000 0.0000000 3.7113202 2 Pr 4.3445464 0.0000000 0.0000000 0.0000000 4.3445464 0.0000000 0.0000000 0.0000000 3.7113202 3 Br -1.3834190 0.0000000 0.0000000 0.0000000 -1.3834190 0.0000000 0.0000000 0.0000000 -1.3456576 4 Br -1.3834190 0.0000000 0.0000000 0.0000000 -1.3834190 0.0000000 0.0000000 0.0000000 -1.3456576 5 O -2.9611275 0.0000000 0.0000000 0.0000000 -2.9611275 0.0000000 0.0000000 0.0000000 -2.3656625 6 O -2.9611275 0.0000000 0.0000000 0.0000000 -2.9611275 0.0000000 0.0000000 0.0000000 -2.3656625 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) 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 2026-01-09 04:37:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:37:58]------------------------- 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 4.078198250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078198250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.289636000000000 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.16183903502087 140.908 2 Pr 0.00000000000000 0.50000000000000 0.83816096497913 140.908 3 Br 0.50000000000000 0.00000000000000 0.63426456981966 79.904 4 Br 0.00000000000000 0.50000000000000 0.36573543018034 79.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.234594749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.234594749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.579272000000000 Atomic positions (fractional): 1 Pr 0.16666666666667 0.00000000000000 0.08091951751043 140.908 > 1 2 Pr 0.50000000000000 0.00000000000000 0.08091951751043 140.908 > 1 3 Pr 0.83333333333333 0.00000000000000 0.08091951751043 140.908 > 1 4 Pr 0.16666666666667 0.33333333333333 0.08091951751043 140.908 > 1 5 Pr 0.50000000000000 0.33333333333333 0.08091951751043 140.908 > 1 6 Pr 0.83333333333333 0.33333333333333 0.08091951751043 140.908 > 1 7 Pr 0.16666666666667 0.66666666666667 0.08091951751043 140.908 > 1 8 Pr 0.50000000000000 0.66666666666667 0.08091951751043 140.908 > 1 9 Pr 0.83333333333333 0.66666666666667 0.08091951751043 140.908 > 1 10 Pr 0.16666666666667 0.00000000000000 0.58091951751043 140.908 > 1 11 Pr 0.50000000000000 0.00000000000000 0.58091951751043 140.908 > 1 12 Pr 0.83333333333333 0.00000000000000 0.58091951751043 140.908 > 1 13 Pr 0.16666666666667 0.33333333333333 0.58091951751043 140.908 > 1 14 Pr 0.50000000000000 0.33333333333333 0.58091951751043 140.908 > 1 15 Pr 0.83333333333333 0.33333333333333 0.58091951751043 140.908 > 1 16 Pr 0.16666666666667 0.66666666666667 0.58091951751043 140.908 > 1 17 Pr 0.50000000000000 0.66666666666667 0.58091951751043 140.908 > 1 18 Pr 0.83333333333333 0.66666666666667 0.58091951751043 140.908 > 1 19 Pr 0.00000000000000 0.16666666666667 0.41908048248957 140.908 > 19 20 Pr 0.33333333333333 0.16666666666667 0.41908048248957 140.908 > 19 21 Pr 0.66666666666667 0.16666666666667 0.41908048248957 140.908 > 19 22 Pr 0.00000000000000 0.50000000000000 0.41908048248957 140.908 > 19 23 Pr 0.33333333333333 0.50000000000000 0.41908048248957 140.908 > 19 24 Pr 0.66666666666667 0.50000000000000 0.41908048248957 140.908 > 19 25 Pr 0.00000000000000 0.83333333333333 0.41908048248957 140.908 > 19 26 Pr 0.33333333333333 0.83333333333333 0.41908048248957 140.908 > 19 27 Pr 0.66666666666667 0.83333333333333 0.41908048248957 140.908 > 19 28 Pr 0.00000000000000 0.16666666666667 0.91908048248957 140.908 > 19 29 Pr 0.33333333333333 0.16666666666667 0.91908048248957 140.908 > 19 30 Pr 0.66666666666667 0.16666666666667 0.91908048248957 140.908 > 19 31 Pr 0.00000000000000 0.50000000000000 0.91908048248957 140.908 > 19 32 Pr 0.33333333333333 0.50000000000000 0.91908048248957 140.908 > 19 33 Pr 0.66666666666667 0.50000000000000 0.91908048248957 140.908 > 19 34 Pr 0.00000000000000 0.83333333333333 0.91908048248957 140.908 > 19 35 Pr 0.33333333333333 0.83333333333333 0.91908048248957 140.908 > 19 36 Pr 0.66666666666667 0.83333333333333 0.91908048248957 140.908 > 19 37 Br 0.16666666666667 0.00000000000000 0.31713228490983 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31713228490983 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31713228490983 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31713228490983 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31713228490983 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31713228490983 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31713228490983 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31713228490983 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31713228490983 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81713228490983 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81713228490983 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81713228490983 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81713228490983 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81713228490983 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81713228490983 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81713228490983 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81713228490983 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81713228490983 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18286771509017 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18286771509017 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18286771509017 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18286771509017 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18286771509017 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18286771509017 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18286771509017 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18286771509017 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18286771509017 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68286771509017 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68286771509017 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68286771509017 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68286771509017 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68286771509017 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68286771509017 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68286771509017 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68286771509017 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68286771509017 79.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0186167 0.0000000 0.0000000 0.0000000 5.0186167 0.0000000 0.0000000 0.0000000 4.7685611 -------------------------- Born effective charges -------------------------- 1 Pr 4.3445464 0.0000000 0.0000000 0.0000000 4.3445464 0.0000000 0.0000000 0.0000000 3.7113202 2 Pr 4.3445464 0.0000000 0.0000000 0.0000000 4.3445464 0.0000000 0.0000000 0.0000000 3.7113202 3 Br -1.3834190 0.0000000 0.0000000 0.0000000 -1.3834190 0.0000000 0.0000000 0.0000000 -1.3456576 4 Br -1.3834190 0.0000000 0.0000000 0.0000000 -1.3834190 0.0000000 0.0000000 0.0000000 -1.3456576 5 O -2.9611275 0.0000000 0.0000000 0.0000000 -2.9611275 0.0000000 0.0000000 0.0000000 -2.3656625 6 O -2.9611275 0.0000000 0.0000000 0.0000000 -2.9611275 0.0000000 0.0000000 0.0000000 -2.3656625 ---------------------------------------------------------------------------- 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: 0.84, Number of G-points: 297, Lambda: 0.19 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 3.36e-05 3.36e-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 2.701 ( 0.000 -0.000 -0.000) 0.000 2.701 ( 0.000 0.000 -0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.323 ( -0.000 0.000 0.000) 0.000 3.323 ( -0.000 -0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 -0.000 0.000) 0.000 3.965 ( -0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 10.219 ( -0.000 0.000 0.000) 0.000 10.219 ( 0.000 -0.000 0.000) 0.000 10.696 ( 0.000 0.000 0.000) 0.000 13.733 ( -0.000 0.000 0.000) 0.000 13.818 ( -0.000 0.000 0.000) 0.000 13.818 ( 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 23.516 0.000 0.000) 23.516 0.607 ( 29.178 0.000 0.000) 29.178 0.939 ( 44.525 0.000 0.000) 44.525 2.731 ( 2.848 0.000 0.000) 2.848 3.009 ( -7.099 0.000 0.000) 7.099 3.201 ( -9.350 0.000 0.000) 9.350 3.320 ( -0.331 0.000 0.000) 0.331 3.498 ( 11.594 0.000 0.000) 11.594 3.912 ( 9.660 0.000 0.000) 9.660 3.938 ( -2.632 0.000 0.000) 2.632 4.050 ( 9.059 0.000 0.000) 9.059 5.538 ( -5.613 0.000 0.000) 5.613 10.292 ( 7.060 0.000 0.000) 7.060 10.678 ( -1.704 0.000 0.000) 1.704 13.352 ( -22.606 0.000 0.000) 22.606 13.769 ( -4.874 0.000 0.000) 4.874 14.106 ( 13.564 0.000 0.000) 13.564 14.265 ( 0.503 0.000 0.000) 0.503 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 25.606 0.000 0.000) 25.606 1.183 ( 27.038 0.000 0.000) 27.038 1.786 ( 37.415 0.000 0.000) 37.415 2.812 ( 4.969 0.000 0.000) 4.969 2.871 ( -6.369 0.000 0.000) 6.369 3.003 ( -9.094 0.000 0.000) 9.094 3.309 ( -0.786 0.000 0.000) 0.786 3.690 ( 6.602 0.000 0.000) 6.602 3.858 ( -5.152 0.000 0.000) 5.152 4.121 ( 9.783 0.000 0.000) 9.783 4.357 ( 20.327 0.000 0.000) 20.327 5.392 ( -7.756 0.000 0.000) 7.756 10.503 ( 13.467 0.000 0.000) 13.467 10.634 ( -2.285 0.000 0.000) 2.285 12.855 ( -25.728 0.000 0.000) 25.728 13.620 ( -9.612 0.000 0.000) 9.612 14.275 ( 0.378 0.000 0.000) 0.378 14.335 ( 8.749 0.000 0.000) 8.749 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 26.413 0.000 0.000) 26.413 1.707 ( 24.134 0.000 0.000) 24.134 2.406 ( 20.205 0.000 0.000) 20.205 2.751 ( -5.247 0.000 0.000) 5.247 2.880 ( -0.205 0.000 0.000) 0.205 2.926 ( 5.964 0.000 0.000) 5.964 3.285 ( -1.603 0.000 0.000) 1.603 3.729 ( -7.368 0.000 0.000) 7.368 3.782 ( 2.827 0.000 0.000) 2.827 4.260 ( 2.063 0.000 0.000) 2.063 4.817 ( 23.095 0.000 0.000) 23.095 5.282 ( -1.196 0.000 0.000) 1.196 10.598 ( -0.901 0.000 0.000) 0.901 10.834 ( 18.599 0.000 0.000) 18.599 12.316 ( -26.550 0.000 0.000) 26.550 13.378 ( -14.050 0.000 0.000) 14.050 14.279 ( 0.069 0.000 0.000) 0.069 14.463 ( 3.779 0.000 0.000) 3.779 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 24.191 0.000 0.000) 24.191 2.168 ( 20.992 0.000 0.000) 20.992 2.538 ( -1.825 0.000 0.000) 1.825 2.669 ( -2.126 0.000 0.000) 2.126 3.049 ( 5.920 0.000 0.000) 5.920 3.062 ( 12.585 0.000 0.000) 12.585 3.236 ( -3.504 0.000 0.000) 3.504 3.563 ( -8.644 0.000 0.000) 8.644 3.816 ( 0.631 0.000 0.000) 0.631 4.170 ( -9.948 0.000 0.000) 9.948 5.253 ( 18.743 0.000 0.000) 18.743 5.375 ( 9.173 0.000 0.000) 9.173 10.613 ( 2.774 0.000 0.000) 2.774 11.251 ( 21.983 0.000 0.000) 21.983 11.788 ( -24.731 0.000 0.000) 24.731 13.049 ( -17.968 0.000 0.000) 17.968 14.284 ( 0.594 0.000 0.000) 0.594 14.493 ( -0.642 0.000 0.000) 0.642 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 8.425 0.000 0.000) 8.425 2.488 ( -2.182 0.000 0.000) 2.182 2.564 ( 17.765 0.000 0.000) 17.765 2.748 ( 12.937 0.000 0.000) 12.937 3.122 ( -8.313 0.000 0.000) 8.313 3.164 ( 5.361 0.000 0.000) 5.361 3.226 ( 1.558 0.000 0.000) 1.558 3.395 ( -7.249 0.000 0.000) 7.249 3.813 ( -0.686 0.000 0.000) 0.686 3.934 ( -10.750 0.000 0.000) 10.750 5.555 ( 10.330 0.000 0.000) 10.330 5.573 ( 8.295 0.000 0.000) 8.295 10.724 ( 8.341 0.000 0.000) 8.341 11.322 ( -20.537 0.000 0.000) 20.537 11.719 ( 23.423 0.000 0.000) 23.423 12.649 ( -21.077 0.000 0.000) 21.077 14.311 ( 2.184 0.000 0.000) 2.184 14.448 ( -3.360 0.000 0.000) 3.360 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -1.067 0.000 0.000) 1.067 2.457 ( 1.067 0.000 0.000) 1.067 2.890 ( -13.969 0.000 0.000) 13.969 2.890 ( 13.969 0.000 0.000) 13.969 3.080 ( -14.759 0.000 0.000) 14.759 3.080 ( 14.759 0.000 0.000) 14.759 3.271 ( -5.282 0.000 0.000) 5.282 3.271 ( 5.282 0.000 0.000) 5.282 3.810 ( -1.505 0.000 0.000) 1.505 3.810 ( 1.505 0.000 0.000) 1.505 5.663 ( -0.154 0.000 0.000) 0.154 5.663 ( 0.154 0.000 0.000) 0.154 10.960 ( -14.705 0.000 0.000) 14.705 10.960 ( 14.705 0.000 0.000) 14.705 12.196 ( -23.020 0.000 0.000) 23.020 12.196 ( 23.020 0.000 0.000) 23.020 14.373 ( -3.660 0.000 0.000) 3.660 14.373 ( 3.660 0.000 0.000) 3.660 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 16.684 16.684 0.000) 23.595 0.745 ( 17.871 17.871 0.000) 25.274 1.359 ( 30.539 30.539 0.000) 43.188 2.696 ( -0.115 -0.115 0.000) 0.162 2.927 ( -5.832 -5.832 0.000) 8.248 3.185 ( -4.420 -4.420 0.000) 6.251 3.424 ( 4.205 4.205 0.000) 5.947 3.525 ( 5.071 5.071 0.000) 7.171 3.968 ( 0.814 0.814 0.000) 1.152 4.017 ( 8.555 8.555 0.000) 12.099 4.084 ( 6.110 6.110 0.000) 8.641 5.487 ( -4.781 -4.781 0.000) 6.761 10.145 ( -3.197 -3.197 0.000) 4.522 10.663 ( -1.805 -1.805 0.000) 2.552 13.180 ( -16.130 -16.130 0.000) 22.811 13.624 ( -9.572 -9.572 0.000) 13.537 14.278 ( 11.606 11.606 0.000) 16.414 14.415 ( 7.303 7.303 0.000) 10.328 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 23.041 10.234 0.000) 25.212 1.215 ( 25.246 5.498 0.000) 25.838 2.002 ( 30.414 18.017 0.000) 35.350 2.734 ( 3.031 -3.773 0.000) 4.840 2.808 ( -5.685 -4.977 0.000) 7.556 3.058 ( -6.219 1.740 0.000) 6.458 3.427 ( -1.732 9.187 0.000) 9.349 3.661 ( 5.066 -2.484 0.000) 5.642 3.935 ( -3.055 7.062 0.000) 7.695 4.198 ( 7.952 6.374 0.000) 10.191 4.362 ( 19.657 1.002 0.000) 19.682 5.367 ( -6.002 -2.152 0.000) 6.376 10.236 ( 10.478 -18.032 0.000) 20.855 10.613 ( -2.742 -2.498 0.000) 3.709 12.754 ( -24.098 -9.926 0.000) 26.062 13.411 ( -11.815 -16.780 0.000) 20.522 14.495 ( 9.099 12.207 0.000) 15.225 14.509 ( 2.679 17.177 0.000) 17.384 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 24.965 6.699 0.000) 25.848 1.719 ( 23.419 1.958 0.000) 23.501 2.514 ( 15.782 9.352 0.000) 18.344 2.699 ( -4.730 -4.320 0.000) 6.406 2.803 ( 5.700 -3.039 0.000) 6.459 3.003 ( 2.091 3.394 0.000) 3.986 3.376 ( -3.188 7.280 0.000) 7.947 3.703 ( -1.265 -1.426 0.000) 1.906 3.873 ( -2.262 7.757 0.000) 8.080 4.290 ( -0.247 2.348 0.000) 2.361 4.812 ( 22.820 -0.164 0.000) 22.820 5.298 ( 0.722 1.824 0.000) 1.962 10.526 ( 16.072 -21.620 0.000) 26.939 10.569 ( -0.039 -5.891 0.000) 5.891 12.235 ( -26.022 -7.932 0.000) 27.204 13.129 ( -15.788 -20.968 0.000) 26.247 14.545 ( 1.117 21.532 0.000) 21.561 14.639 ( 4.941 14.128 0.000) 14.967 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 22.428 3.747 0.000) 22.739 2.150 ( 17.950 -0.979 0.000) 17.977 2.605 ( -0.036 5.487 0.000) 5.488 2.629 ( -1.252 -3.240 0.000) 3.474 3.008 ( 9.125 -0.991 0.000) 9.179 3.135 ( 9.668 4.343 0.000) 10.598 3.294 ( -4.976 4.742 0.000) 6.874 3.618 ( -6.152 4.671 0.000) 7.725 3.848 ( -0.738 3.582 0.000) 3.657 4.173 ( -10.190 0.186 0.000) 10.192 5.245 ( 18.685 -0.562 0.000) 18.693 5.408 ( 8.867 3.226 0.000) 9.436 10.570 ( 2.298 -4.221 0.000) 4.806 10.930 ( 21.322 -26.917 0.000) 34.339 11.715 ( -24.422 -7.133 0.000) 25.442 12.767 ( -19.538 -24.145 0.000) 31.060 14.564 ( 0.995 23.375 0.000) 23.396 14.698 ( 0.931 16.775 0.000) 16.801 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 5.502 -1.994 0.000) 5.852 2.382 ( 3.966 -5.195 0.000) 6.536 2.697 ( 10.408 7.695 0.000) 12.944 2.744 ( 14.103 0.399 0.000) 14.108 3.147 ( 4.603 -0.440 0.000) 4.624 3.167 ( -7.600 3.781 0.000) 8.488 3.289 ( 3.703 4.972 0.000) 6.200 3.480 ( -6.918 7.533 0.000) 10.228 3.829 ( -1.087 1.617 0.000) 1.948 3.942 ( -10.343 0.795 0.000) 10.374 5.549 ( 10.532 -0.476 0.000) 10.543 5.590 ( 7.360 1.734 0.000) 7.562 10.672 ( 7.933 -5.120 0.000) 9.442 11.255 ( -20.228 -6.524 0.000) 21.254 11.388 ( 23.218 -28.114 0.000) 36.462 12.338 ( -22.255 -26.629 0.000) 34.704 14.592 ( 1.852 23.557 0.000) 23.629 14.686 ( -1.780 19.700 0.000) 19.780 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( -0.018 -4.008 0.000) 4.008 2.406 ( 0.018 -4.008 0.000) 4.008 2.926 ( -8.078 2.593 0.000) 8.484 2.926 ( 8.078 2.593 0.000) 8.484 3.102 ( -8.806 2.476 0.000) 9.147 3.102 ( 8.806 2.476 0.000) 9.147 3.352 ( -5.078 7.186 0.000) 8.800 3.352 ( 5.078 7.186 0.000) 8.800 3.822 ( -1.457 1.132 0.000) 1.845 3.822 ( 1.457 1.132 0.000) 1.845 5.664 ( -0.742 0.245 0.000) 0.781 5.664 ( 0.742 0.245 0.000) 0.781 10.899 ( -14.356 -5.868 0.000) 15.509 10.899 ( 14.356 -5.868 0.000) 15.509 11.868 ( -23.515 -28.052 0.000) 36.604 11.868 ( 23.515 -28.052 0.000) 36.604 14.639 ( -2.556 22.205 0.000) 22.351 14.639 ( 2.556 22.205 0.000) 22.351 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 17.806 17.806 0.000) 25.182 1.444 ( 16.090 16.090 0.000) 22.754 2.414 ( 20.379 20.379 0.000) 28.821 2.699 ( -5.277 -5.277 0.000) 7.463 2.708 ( 0.966 0.966 0.000) 1.367 3.046 ( -1.801 -1.801 0.000) 2.547 3.596 ( -1.222 -1.222 0.000) 1.728 3.597 ( 3.769 3.769 0.000) 5.330 4.078 ( 3.760 3.760 0.000) 5.318 4.318 ( 3.938 3.938 0.000) 5.569 4.472 ( 12.416 12.416 0.000) 17.558 5.329 ( -0.697 -0.697 0.000) 0.985 9.995 ( -3.871 -3.871 0.000) 5.475 10.544 ( -3.826 -3.826 0.000) 5.410 12.450 ( -19.459 -19.459 0.000) 27.519 13.034 ( -19.183 -19.183 0.000) 27.128 14.745 ( 11.366 11.366 0.000) 16.074 14.815 ( 11.643 11.643 0.000) 16.466 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 20.891 12.599 0.000) 24.396 1.816 ( 18.840 7.749 0.000) 20.371 2.602 ( -3.869 -4.618 0.000) 6.025 2.704 ( 2.761 6.699 0.000) 7.245 2.810 ( 11.931 4.440 0.000) 12.730 3.057 ( 4.968 3.106 0.000) 5.859 3.503 ( -5.172 3.588 0.000) 6.295 3.687 ( 2.679 0.444 0.000) 2.715 4.067 ( -3.413 9.450 0.000) 10.047 4.320 ( -4.021 -0.185 0.000) 4.025 4.840 ( 20.862 4.177 0.000) 21.276 5.367 ( 4.699 5.088 0.000) 6.926 10.061 ( 9.208 -18.432 0.000) 20.604 10.475 ( -2.453 -5.025 0.000) 5.592 11.993 ( -24.183 -15.609 0.000) 28.783 12.630 ( -20.587 -26.331 0.000) 33.424 14.944 ( 7.940 14.510 0.000) 16.540 14.989 ( 5.936 19.676 0.000) 20.552 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 12.958 1.878 0.000) 13.093 2.168 ( 15.689 5.585 0.000) 16.654 2.574 ( 3.077 -0.912 0.000) 3.210 2.725 ( 2.042 6.023 0.000) 6.360 3.009 ( 8.206 0.534 0.000) 8.223 3.242 ( 10.290 6.394 0.000) 12.115 3.386 ( -6.319 3.452 0.000) 7.200 3.709 ( -0.644 3.611 0.000) 3.668 3.975 ( -5.032 8.038 0.000) 9.483 4.171 ( -9.759 -0.599 0.000) 9.778 5.250 ( 18.110 1.693 0.000) 18.189 5.505 ( 7.833 6.022 0.000) 9.880 10.320 ( 14.097 -26.435 0.000) 29.959 10.473 ( 3.969 -7.876 0.000) 8.819 11.499 ( -23.442 -13.796 0.000) 27.201 12.186 ( -22.867 -30.832 0.000) 38.387 15.068 ( 4.332 18.028 0.000) 18.541 15.076 ( 2.886 24.136 0.000) 24.308 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 2.840 -1.777 0.000) 3.350 2.322 ( 1.547 -2.725 0.000) 3.133 2.793 ( 15.160 4.678 0.000) 15.865 2.837 ( 8.170 5.833 0.000) 10.039 3.161 ( 5.675 1.736 0.000) 5.935 3.249 ( -6.723 3.866 0.000) 7.755 3.411 ( 6.048 6.663 0.000) 8.999 3.654 ( -4.832 8.178 0.000) 9.499 3.882 ( -3.499 3.591 0.000) 5.014 3.963 ( -9.176 1.185 0.000) 9.252 5.550 ( 10.852 1.116 0.000) 10.909 5.647 ( 5.133 3.873 0.000) 6.430 10.509 ( 7.682 -11.987 0.000) 14.238 10.757 ( 20.380 -29.158 0.000) 35.574 11.058 ( -19.309 -12.566 0.000) 23.038 11.703 ( -24.187 -33.270 0.000) 41.133 15.118 ( 1.418 25.457 0.000) 25.496 15.126 ( 1.468 21.530 0.000) 21.580 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -0.098 -2.893 0.000) 2.894 2.330 ( 0.098 -2.893 0.000) 2.894 2.980 ( -2.139 2.904 0.000) 3.606 2.980 ( 2.139 2.904 0.000) 3.606 3.177 ( -2.361 4.486 0.000) 5.069 3.177 ( 2.361 4.486 0.000) 5.069 3.529 ( -6.475 9.231 0.000) 11.276 3.529 ( 6.475 9.231 0.000) 11.276 3.852 ( -1.286 1.688 0.000) 2.122 3.852 ( 1.286 1.688 0.000) 2.122 5.683 ( -2.113 1.872 0.000) 2.823 5.683 ( 2.113 1.872 0.000) 2.823 10.722 ( -13.455 -11.510 0.000) 17.706 10.722 ( 13.455 -11.510 0.000) 17.706 11.212 ( -23.520 -33.334 0.000) 40.796 11.212 ( 23.520 -33.334 0.000) 40.796 15.136 ( -0.312 24.311 0.000) 24.313 15.136 ( 0.312 24.311 0.000) 24.313 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 11.236 11.236 0.000) 15.890 2.054 ( 13.824 13.824 0.000) 19.549 2.537 ( -0.680 -0.680 0.000) 0.961 2.809 ( 4.621 4.621 0.000) 6.535 2.887 ( 2.506 2.506 0.000) 3.544 3.193 ( 9.751 9.751 0.000) 13.791 3.505 ( -2.636 -2.636 0.000) 3.727 3.726 ( 2.619 2.619 0.000) 3.704 4.175 ( 0.323 0.323 0.000) 0.456 4.270 ( -4.584 -4.584 0.000) 6.483 5.027 ( 13.806 13.806 0.000) 19.524 5.497 ( 7.182 7.182 0.000) 10.158 9.829 ( -4.336 -4.336 0.000) 6.132 10.377 ( -4.089 -4.089 0.000) 5.782 11.610 ( -21.262 -21.262 0.000) 30.069 12.089 ( -26.311 -26.311 0.000) 37.210 15.210 ( 11.381 11.381 0.000) 16.095 15.315 ( 12.224 12.224 0.000) 17.287 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 7.586 4.445 0.000) 8.792 2.247 ( 3.945 1.546 0.000) 4.237 2.647 ( 11.993 8.475 0.000) 14.685 2.860 ( 2.123 7.186 0.000) 7.493 3.017 ( 9.550 0.749 0.000) 9.579 3.391 ( 8.776 7.677 0.000) 11.660 3.424 ( -4.976 0.307 0.000) 4.986 3.770 ( 1.464 2.530 0.000) 2.923 4.106 ( -6.090 3.335 0.000) 6.943 4.144 ( -7.453 -2.140 0.000) 7.754 5.342 ( 15.397 7.619 0.000) 17.179 5.642 ( 6.580 7.096 0.000) 9.678 9.864 ( 7.079 -16.589 0.000) 18.036 10.327 ( -0.415 -6.860 0.000) 6.872 11.161 ( -21.786 -18.904 0.000) 28.844 11.557 ( -25.792 -30.002 0.000) 39.564 15.406 ( 7.730 14.662 0.000) 16.575 15.499 ( 6.169 16.945 0.000) 18.033 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 0.798 -1.133 0.000) 1.386 2.308 ( 1.012 1.329 0.000) 1.670 2.930 ( 12.889 8.387 0.000) 15.378 2.943 ( 5.717 4.761 0.000) 7.440 3.214 ( 7.975 3.632 0.000) 8.764 3.315 ( -5.019 2.589 0.000) 5.647 3.546 ( 6.836 6.141 0.000) 9.190 3.782 ( -0.617 4.304 0.000) 4.348 3.957 ( -7.526 2.847 0.000) 8.046 3.985 ( -7.387 0.726 0.000) 7.423 5.611 ( 10.289 4.996 0.000) 11.438 5.746 ( 3.067 5.670 0.000) 6.446 10.091 ( 14.451 -23.409 0.000) 27.510 10.378 ( 5.986 -11.917 0.000) 13.336 10.749 ( -18.165 -17.426 0.000) 25.172 11.042 ( -24.198 -30.354 0.000) 38.818 15.528 ( 4.345 17.426 0.000) 17.960 15.580 ( 1.937 19.195 0.000) 19.293 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -1.067 -0.031 0.000) 1.068 2.300 ( 1.067 -0.031 0.000) 1.068 3.050 ( -2.521 3.761 0.000) 4.528 3.050 ( 2.521 3.761 0.000) 4.528 3.277 ( -1.080 5.329 0.000) 5.438 3.277 ( 1.080 5.329 0.000) 5.438 3.698 ( -7.627 6.771 0.000) 10.199 3.698 ( 7.627 6.771 0.000) 10.199 3.882 ( -1.556 1.055 0.000) 1.879 3.882 ( 1.556 1.055 0.000) 1.879 5.749 ( -3.150 4.601 0.000) 5.576 5.749 ( 3.150 4.601 0.000) 5.576 10.411 ( -15.765 -19.886 0.000) 25.377 10.411 ( 15.765 -19.886 0.000) 25.377 10.605 ( -17.028 -23.522 0.000) 29.038 10.605 ( 17.028 -23.522 0.000) 29.038 15.586 ( -1.284 19.159 0.000) 19.202 15.586 ( 1.284 19.159 0.000) 19.202 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 0.468 0.468 0.000) 0.662 2.313 ( 3.549 3.549 0.000) 5.018 2.880 ( 12.854 12.854 0.000) 18.179 2.965 ( 2.475 2.475 0.000) 3.500 3.114 ( 9.580 9.580 0.000) 13.548 3.404 ( -1.990 -1.990 0.000) 2.814 3.536 ( 6.255 6.255 0.000) 8.845 3.812 ( 1.607 1.607 0.000) 2.273 4.081 ( -3.955 -3.955 0.000) 5.594 4.096 ( -3.861 -3.861 0.000) 5.461 5.541 ( 10.872 10.872 0.000) 15.375 5.778 ( 5.825 5.825 0.000) 8.237 9.660 ( -3.401 -3.401 0.000) 4.810 10.205 ( -4.635 -4.635 0.000) 6.554 10.756 ( -19.825 -19.825 0.000) 28.036 10.977 ( -26.667 -26.667 0.000) 37.713 15.662 ( 10.386 10.386 0.000) 14.688 15.767 ( 9.439 9.439 0.000) 13.348 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 1.744 1.200 0.000) 2.117 2.350 ( -0.027 2.343 0.000) 2.343 3.027 ( 4.142 3.354 0.000) 5.330 3.108 ( 7.237 7.846 0.000) 10.674 3.323 ( 8.804 7.121 0.000) 11.323 3.366 ( -0.435 2.990 0.000) 3.021 3.651 ( 5.518 4.058 0.000) 6.850 3.840 ( 1.258 1.610 0.000) 2.043 3.973 ( -7.633 -1.433 0.000) 7.766 3.986 ( -5.128 -0.777 0.000) 5.187 5.745 ( 8.284 7.514 0.000) 11.184 5.865 ( 2.321 5.556 0.000) 6.021 9.716 ( 8.514 -12.418 0.000) 15.056 10.154 ( 0.059 -10.037 0.000) 10.038 10.372 ( -18.465 -18.285 0.000) 25.987 10.487 ( -19.552 -23.923 0.000) 30.896 15.830 ( 6.072 12.041 0.000) 13.485 15.895 ( 3.287 11.671 0.000) 12.125 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -2.097 2.087 0.000) 2.958 2.323 ( 2.097 2.087 0.000) 2.958 3.120 ( -3.981 2.758 0.000) 4.843 3.120 ( 3.981 2.758 0.000) 4.843 3.404 ( -1.186 7.202 0.000) 7.299 3.404 ( 1.186 7.202 0.000) 7.299 3.791 ( -8.056 2.256 0.000) 8.366 3.791 ( 8.056 2.256 0.000) 8.366 3.894 ( -3.089 0.204 0.000) 3.096 3.894 ( 3.089 0.204 0.000) 3.096 5.861 ( -2.914 5.925 0.000) 6.603 5.861 ( 2.914 5.925 0.000) 6.603 9.987 ( -17.330 -18.148 0.000) 25.093 9.987 ( 17.330 -18.148 0.000) 25.093 10.225 ( -7.338 -16.037 0.000) 17.636 10.225 ( 7.338 -16.037 0.000) 17.636 15.910 ( -1.680 12.524 0.000) 12.637 15.910 ( 1.680 12.524 0.000) 12.637 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 2.515 2.515 0.000) 3.557 2.384 ( 0.607 0.607 0.000) 0.858 3.090 ( 3.182 3.182 0.000) 4.500 3.195 ( 0.395 0.395 0.000) 0.559 3.466 ( 6.309 6.309 0.000) 8.923 3.482 ( 7.199 7.199 0.000) 10.180 3.719 ( 3.048 3.048 0.000) 4.310 3.859 ( 0.695 0.695 0.000) 0.983 3.909 ( -4.499 -4.499 0.000) 6.363 3.950 ( -2.702 -2.702 0.000) 3.821 5.889 ( 5.931 5.931 0.000) 8.387 5.955 ( 2.832 2.832 0.000) 4.005 9.596 ( 0.594 0.594 0.000) 0.840 9.984 ( -5.991 -5.991 0.000) 8.472 10.043 ( -17.342 -17.342 0.000) 24.525 10.067 ( -12.803 -12.803 0.000) 18.105 16.020 ( 6.581 6.581 0.000) 9.308 16.062 ( 4.844 4.844 0.000) 6.851 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -1.817 2.050 0.000) 2.739 2.370 ( 1.817 2.050 0.000) 2.739 3.158 ( -3.134 1.058 0.000) 3.308 3.158 ( 3.134 1.058 0.000) 3.308 3.556 ( -0.906 6.826 0.000) 6.886 3.556 ( 0.906 6.826 0.000) 6.886 3.802 ( -5.295 -0.447 0.000) 5.314 3.802 ( 5.295 -0.447 0.000) 5.314 3.890 ( -2.555 -0.820 0.000) 2.684 3.890 ( 2.555 -0.820 0.000) 2.684 5.969 ( -1.648 4.085 0.000) 4.405 5.969 ( 1.648 4.085 0.000) 4.405 9.727 ( -11.712 -7.095 0.000) 13.694 9.727 ( 11.712 -7.095 0.000) 13.694 9.934 ( -1.553 -11.853 0.000) 11.954 9.934 ( 1.553 -11.853 0.000) 11.954 16.099 ( -1.098 6.072 0.000) 6.171 16.099 ( 1.098 6.072 0.000) 6.171 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 9.792 ( 0.000 0.000 0.000) 0.000 9.792 ( 0.000 0.000 0.000) 0.000 16.161 ( 0.000 0.000 0.000) 0.000 16.161 ( 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 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 0.000 0.000 22.929) 22.929 0.462 ( 0.000 0.000 22.929) 22.929 0.528 ( 0.000 0.000 26.136) 26.136 2.599 ( 0.000 0.000 -9.324) 9.324 2.599 ( -0.000 -0.000 -9.324) 9.324 3.396 ( 0.000 0.000 6.393) 6.393 3.396 ( 0.000 0.000 6.393) 6.393 3.670 ( 0.000 0.000 -11.062) 11.062 3.950 ( 0.000 0.000 -1.542) 1.542 3.950 ( 0.000 -0.000 -1.542) 1.542 4.288 ( 0.000 0.000 2.514) 2.514 5.628 ( 0.000 0.000 2.790) 2.790 10.222 ( 0.000 0.000 0.272) 0.272 10.222 ( 0.000 0.000 0.272) 0.272 10.696 ( 0.000 0.000 -0.023) 0.023 13.816 ( 0.000 -0.000 -0.271) 0.271 13.816 ( 0.000 -0.000 -0.271) 0.271 15.882 ( -0.000 0.000 0.095) 0.095 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 14.815 0.000 5.496) 15.801 0.764 ( 23.268 0.000 13.983) 27.146 1.147 ( 37.301 0.000 15.906) 40.551 2.630 ( 2.987 0.000 -9.188) 9.661 2.784 ( 9.551 0.000 -17.991) 20.370 3.149 ( -16.989 0.000 3.625) 17.371 3.391 ( -0.512 0.000 6.202) 6.223 3.621 ( 0.586 0.000 0.626) 0.858 3.924 ( -2.522 0.000 -1.427) 2.898 3.980 ( 2.447 0.000 -0.591) 2.517 4.215 ( 7.631 0.000 15.195) 17.003 5.537 ( -6.016 0.000 0.592) 6.045 10.294 ( 7.005 0.000 0.216) 7.008 10.678 ( -1.595 0.000 -0.031) 1.595 11.923 ( 78.782 0.000 -66.344) 102.996 13.766 ( -4.873 0.000 -0.270) 4.881 13.781 ( -2.874 0.000 -1.772) 3.377 15.261 ( -37.827 0.000 24.934) 45.306 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 23.194 0.000 -7.689) 24.435 1.271 ( 25.117 0.000 8.460) 26.503 1.903 ( 34.873 0.000 9.467) 36.135 2.716 ( 5.305 0.000 -8.712) 10.200 2.809 ( -7.423 0.000 -13.286) 15.219 2.936 ( -2.976 0.000 2.842) 4.115 3.374 ( -1.170 0.000 5.606) 5.727 3.697 ( 5.226 0.000 0.055) 5.227 3.847 ( -4.938 0.000 -1.087) 5.056 4.061 ( 5.209 0.000 -4.450) 6.851 4.514 ( 19.291 0.000 11.922) 22.677 5.399 ( -6.800 0.000 0.737) 6.840 10.504 ( 13.381 0.000 0.072) 13.381 10.636 ( -2.202 0.000 0.184) 2.210 12.686 ( 1.133 0.000 -15.713) 15.754 13.617 ( -9.613 0.000 -0.270) 9.617 13.805 ( 8.269 0.000 -19.506) 21.186 14.733 ( -14.202 0.000 14.922) 20.601 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 24.622 0.000 -12.564) 27.642 1.766 ( 23.073 0.000 5.841) 23.801 2.495 ( 19.951 0.000 7.011) 21.147 2.668 ( -4.495 0.000 -8.101) 9.264 2.839 ( 6.536 0.000 -7.771) 10.154 2.901 ( 0.847 0.000 3.015) 3.132 3.341 ( -2.191 0.000 4.574) 5.072 3.724 ( -7.054 0.000 -0.535) 7.074 3.785 ( 2.946 0.000 0.147) 2.950 4.151 ( 2.077 0.000 -8.691) 8.936 4.943 ( 21.465 0.000 10.156) 23.746 5.307 ( -0.697 0.000 2.367) 2.467 10.601 ( -0.950 0.000 0.233) 0.978 10.833 ( 18.516 0.000 -0.098) 18.516 12.359 ( -25.024 0.000 4.519) 25.429 13.375 ( -14.056 0.000 -0.276) 14.059 14.018 ( 9.369 0.000 -19.565) 21.693 14.576 ( -3.683 0.000 5.386) 6.525 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 22.194 0.000 -15.399) 27.013 2.208 ( 20.167 0.000 4.028) 20.566 2.607 ( 0.815 0.000 2.420) 2.553 2.645 ( -2.707 0.000 -0.119) 2.710 2.975 ( 6.502 0.000 -6.351) 9.090 3.069 ( 11.164 0.000 0.651) 11.183 3.279 ( -3.987 0.000 3.216) 5.122 3.565 ( -8.303 0.000 0.167) 8.305 3.815 ( 0.160 0.000 -0.052) 0.168 4.106 ( -6.155 0.000 -5.411) 8.195 5.346 ( 16.912 0.000 8.132) 18.765 5.401 ( 9.289 0.000 2.467) 9.611 10.613 ( 2.586 0.000 -0.010) 2.586 11.249 ( 21.927 0.000 -0.236) 21.928 11.821 ( -26.056 0.000 3.330) 26.268 13.046 ( -17.980 0.000 -0.293) 17.982 14.162 ( 5.206 0.000 -10.709) 11.907 14.517 ( -2.951 0.000 1.202) 3.186 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 13.322 0.000 -13.231) 18.776 2.538 ( -5.716 0.000 1.637) 5.946 2.589 ( 17.012 0.000 2.438) 17.186 2.734 ( 10.985 0.000 -1.346) 11.068 3.073 ( -0.148 0.000 -3.785) 3.788 3.185 ( -1.518 0.000 -4.530) 4.778 3.189 ( -2.007 0.000 1.464) 2.484 3.400 ( -7.462 0.000 0.419) 7.474 3.810 ( 0.198 0.000 0.661) 0.690 3.959 ( -6.766 0.000 1.781) 6.997 5.596 ( 9.040 0.000 3.192) 9.588 5.625 ( 8.839 0.000 5.465) 10.392 10.721 ( 8.207 0.000 -0.367) 8.215 11.330 ( -21.465 0.000 0.871) 21.482 11.715 ( 23.400 0.000 -0.312) 23.402 12.646 ( -21.088 0.000 -0.317) 21.091 14.254 ( 4.303 0.000 -5.252) 6.789 14.442 ( -4.351 0.000 -0.828) 4.430 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -6.907 0.000 -4.396) 8.187 2.411 ( 6.907 0.000 -4.396) 8.187 2.899 ( -13.077 0.000 0.817) 13.102 2.899 ( 13.077 0.000 0.817) 13.102 3.012 ( -13.536 0.000 -6.107) 14.850 3.012 ( 13.536 0.000 -6.107) 14.850 3.264 ( -5.889 0.000 -0.630) 5.923 3.264 ( 5.889 0.000 -0.630) 5.923 3.851 ( -3.799 0.000 3.558) 5.205 3.851 ( 3.799 0.000 3.558) 5.205 5.706 ( -1.027 0.000 4.033) 4.162 5.706 ( 1.027 0.000 4.033) 4.162 10.957 ( -14.963 0.000 -0.295) 14.966 10.957 ( 14.963 0.000 -0.295) 14.966 12.193 ( -23.021 0.000 -0.331) 23.023 12.193 ( 23.021 0.000 -0.331) 23.023 14.346 ( -4.738 0.000 -2.491) 5.353 14.346 ( 4.738 0.000 -2.491) 5.353 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 13.400 13.400 -0.986) 18.976 0.869 ( 15.043 15.043 11.529) 24.197 1.510 ( 27.525 27.525 12.426) 40.861 2.606 ( 0.417 0.417 -8.361) 8.382 2.890 ( 3.462 3.462 -19.456) 20.063 2.996 ( -7.677 -7.677 5.319) 12.090 3.481 ( 3.465 3.465 5.053) 7.039 3.600 ( 0.336 0.336 1.476) 1.551 3.909 ( -0.611 -0.611 -2.853) 2.981 4.073 ( 6.367 6.367 -1.043) 9.065 4.238 ( 5.061 5.061 14.172) 15.877 5.486 ( -4.507 -4.507 0.329) 6.382 10.152 ( -3.034 -3.034 0.631) 4.337 10.665 ( -1.733 -1.733 0.185) 2.458 12.543 ( 32.790 32.790 -45.483) 64.954 13.619 ( -9.637 -9.637 -0.430) 13.636 13.859 ( 4.860 4.860 -7.749) 10.358 15.024 ( -16.271 -16.271 20.854) 31.054 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 21.066 10.085 -8.349) 24.803 1.296 ( 23.782 4.748 7.721) 25.451 2.102 ( 28.379 16.617 8.146) 33.880 2.652 ( 3.260 -2.765 -7.757) 8.857 2.777 ( -7.130 -4.608 -6.420) 10.643 2.981 ( -0.029 3.675 -1.945) 4.158 3.476 ( -2.274 7.634 3.990) 8.909 3.672 ( 4.178 -2.269 0.595) 4.791 3.891 ( -1.328 3.969 -3.725) 5.603 4.164 ( 3.332 9.994 -2.189) 10.759 4.498 ( 18.608 -1.482 10.414) 21.375 5.378 ( -5.207 -1.798 1.082) 5.614 10.240 ( 10.274 -17.472 0.466) 20.274 10.616 ( -2.709 -2.484 0.292) 3.687 12.732 ( -12.315 -1.517 -2.040) 12.574 13.402 ( -11.562 -16.345 -0.878) 20.040 14.056 ( 13.421 19.619 -23.143) 33.175 14.789 ( -6.106 4.883 9.536) 12.332 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 23.372 7.187 -12.097) 27.280 1.779 ( 22.820 1.977 5.692) 23.603 2.578 ( 13.864 5.943 3.355) 15.453 2.637 ( -3.495 -1.825 -5.223) 6.544 2.772 ( 7.518 -2.208 -3.049) 8.408 2.989 ( 2.698 4.744 0.475) 5.478 3.414 ( -3.715 5.878 3.177) 7.645 3.703 ( -1.619 -1.162 0.066) 1.994 3.866 ( -0.740 6.833 -0.871) 6.928 4.203 ( -0.608 4.959 -6.889) 8.510 4.921 ( 21.373 -1.994 8.922) 23.246 5.323 ( 1.018 1.745 2.287) 3.051 10.526 ( 15.781 -21.055 0.068) 26.313 10.572 ( 0.018 -6.117 0.298) 6.124 12.293 ( -26.276 -7.196 5.824) 27.859 13.126 ( -15.688 -20.932 -0.336) 26.161 14.303 ( 9.512 23.000 -18.027) 30.732 14.732 ( -0.809 12.780 3.676) 13.323 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 20.372 4.384 -14.089) 25.155 2.213 ( 19.333 0.632 4.537) 19.868 2.602 ( -0.277 -2.861 -2.878) 4.068 2.648 ( -0.299 2.821 3.059) 4.172 2.973 ( 8.290 0.563 -3.412) 8.982 3.131 ( 8.962 5.012 -0.010) 10.269 3.322 ( -5.385 3.537 2.196) 6.807 3.625 ( -5.294 4.920 0.765) 7.268 3.851 ( -1.140 3.968 0.275) 4.138 4.116 ( -7.317 0.998 -4.996) 8.916 5.325 ( 17.295 -1.738 7.134) 18.789 5.434 ( 8.940 3.149 2.391) 9.775 10.570 ( 2.126 -4.237 -0.025) 4.741 10.928 ( 21.211 -26.712 -0.113) 34.109 11.749 ( -25.841 -7.144 3.403) 27.025 12.764 ( -19.545 -24.142 -0.296) 31.063 14.447 ( 5.153 23.721 -10.171) 26.319 14.718 ( -1.068 16.567 0.828) 16.622 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 11.006 -0.043 -10.466) 15.188 2.472 ( -0.664 -3.947 3.704) 5.453 2.653 ( 13.268 3.366 -2.506) 13.916 2.755 ( 9.793 2.722 -0.060) 10.164 3.100 ( 2.097 1.829 -3.217) 4.254 3.192 ( -5.612 2.548 0.192) 6.167 3.247 ( 1.502 4.273 -3.315) 5.613 3.502 ( -6.967 8.799 1.633) 11.342 3.825 ( -0.552 1.530 0.343) 1.662 3.960 ( -6.614 0.184 1.314) 6.745 5.601 ( 9.363 -0.271 4.507) 10.394 5.624 ( 7.973 0.876 3.544) 8.769 10.668 ( 7.832 -5.085 -0.330) 9.343 11.262 ( -20.161 -6.971 0.726) 21.345 11.388 ( 22.206 -27.491 0.007) 35.339 12.335 ( -22.243 -26.609 -0.304) 34.683 14.535 ( 3.834 23.474 -5.289) 24.366 14.679 ( -2.768 19.605 -0.955) 19.822 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -6.113 -2.543 -2.680) 7.143 2.379 ( 6.113 -2.543 -2.680) 7.143 2.914 ( -5.359 1.082 -1.557) 5.684 2.914 ( 5.359 1.082 -1.557) 5.684 3.053 ( -6.199 3.971 -3.977) 8.367 3.053 ( 6.199 3.971 -3.977) 8.367 3.344 ( -7.517 7.225 -0.634) 10.445 3.344 ( 7.517 7.225 -0.634) 10.445 3.858 ( -3.569 0.643 3.107) 4.775 3.858 ( 3.569 0.643 3.107) 4.775 5.705 ( -0.603 0.004 3.804) 3.852 5.705 ( 0.603 0.004 3.804) 3.852 10.897 ( -14.615 -5.788 -0.216) 15.721 10.897 ( 14.615 -5.788 -0.216) 15.721 11.865 ( -23.474 -27.981 -0.256) 36.524 11.865 ( 23.474 -27.981 -0.256) 36.524 14.611 ( -3.644 22.053 -2.644) 22.508 14.611 ( 3.644 22.053 -2.644) 22.508 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 17.417 17.417 -9.667) 26.460 1.508 ( 15.357 15.357 6.239) 22.597 2.470 ( 16.452 16.452 3.092) 23.471 2.643 ( 1.588 1.588 -6.339) 6.725 2.681 ( -2.887 -2.887 -1.585) 4.380 3.027 ( 0.922 0.922 0.198) 1.318 3.604 ( -1.480 -1.480 0.507) 2.154 3.621 ( 3.064 3.064 2.170) 4.846 3.979 ( 3.578 3.578 -7.215) 8.813 4.440 ( 2.689 2.689 8.954) 9.729 4.473 ( 12.595 12.595 0.070) 17.813 5.348 ( -0.353 -0.353 1.783) 1.851 10.008 ( -3.800 -3.800 1.198) 5.506 10.547 ( -3.869 -3.869 0.259) 5.478 12.521 ( -18.329 -18.329 7.057) 26.865 13.028 ( -19.186 -19.186 -0.601) 27.140 14.473 ( 18.787 18.787 -20.471) 33.540 14.904 ( 5.841 5.841 3.190) 8.855 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 19.969 13.731 -10.658) 26.474 1.872 ( 18.993 7.246 5.062) 20.949 2.559 ( -2.086 -3.306 -4.372) 5.865 2.687 ( 2.426 2.753 -3.209) 4.875 2.831 ( 10.369 6.339 2.626) 12.434 3.077 ( 6.001 4.792 2.805) 8.175 3.516 ( -5.127 2.867 1.106) 5.977 3.694 ( 2.201 0.629 0.609) 2.369 4.012 ( -0.386 5.690 -4.863) 7.495 4.342 ( -7.293 7.401 1.670) 10.523 4.887 ( 21.407 0.326 4.286) 21.835 5.390 ( 4.730 4.983 2.148) 7.199 10.071 ( 8.920 -18.173 0.909) 20.264 10.476 ( -2.536 -5.084 0.130) 5.683 12.054 ( -25.574 -16.072 5.871) 30.770 12.626 ( -20.475 -26.409 -0.401) 33.419 14.785 ( 11.747 21.824 -13.621) 28.281 15.013 ( 4.603 13.609 0.727) 14.385 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 14.830 8.068 -9.871) 19.556 2.243 ( 16.141 2.312 4.275) 16.857 2.546 ( 1.689 -1.447 -2.334) 3.224 2.728 ( 2.681 4.980 -0.173) 5.658 2.998 ( 7.785 1.363 -0.895) 7.953 3.247 ( 7.834 5.937 0.168) 9.831 3.400 ( -6.042 3.870 1.420) 7.314 3.715 ( 0.139 3.420 0.772) 3.509 3.973 ( -3.229 6.119 -0.421) 6.931 4.154 ( -10.524 3.197 -1.437) 11.093 5.297 ( 17.842 -0.229 4.325) 18.360 5.528 ( 7.933 5.949 2.240) 10.166 10.323 ( 13.664 -26.172 0.259) 29.526 10.474 ( 4.048 -7.966 0.040) 8.935 11.531 ( -24.711 -14.065 3.032) 28.595 12.183 ( -22.841 -30.828 -0.290) 38.369 14.965 ( 6.237 24.310 -8.623) 26.537 15.087 ( 2.559 18.173 -0.229) 18.354 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 6.507 1.529 -4.826) 8.244 2.398 ( -0.914 -3.019 4.217) 5.267 2.728 ( 15.033 4.883 -4.885) 16.544 2.839 ( 7.526 4.849 -0.523) 8.968 3.143 ( 4.164 2.589 -1.715) 5.195 3.260 ( -5.972 3.237 0.888) 6.851 3.369 ( 4.080 7.417 -3.735) 9.253 3.696 ( -3.526 8.554 3.622) 9.936 3.879 ( -4.791 4.044 -0.237) 6.274 3.967 ( -6.271 0.415 0.205) 6.288 5.591 ( 10.503 0.150 3.766) 11.158 5.674 ( 5.392 3.724 2.601) 7.051 10.506 ( 7.678 -11.955 -0.260) 14.211 10.758 ( 20.173 -28.957 0.034) 35.291 11.070 ( -19.985 -12.582 1.062) 23.640 11.700 ( -24.147 -33.235 -0.245) 41.082 15.057 ( 3.207 25.223 -5.275) 25.967 15.116 ( 0.360 21.519 -1.396) 21.567 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -4.237 -1.444 0.408) 4.495 2.334 ( 4.237 -1.444 0.408) 4.495 2.950 ( -1.386 2.755 -3.136) 4.398 2.950 ( 1.386 2.755 -3.136) 4.398 3.151 ( -2.896 5.057 -2.236) 6.241 3.151 ( 2.896 5.057 -2.236) 6.241 3.525 ( -10.402 9.550 -0.268) 14.124 3.525 ( 10.402 9.550 -0.268) 14.124 3.876 ( -3.118 1.049 2.067) 3.885 3.876 ( 3.118 1.049 2.067) 3.885 5.716 ( -1.797 1.436 3.152) 3.902 5.716 ( 1.797 1.436 3.152) 3.902 10.722 ( -13.727 -11.377 -0.006) 17.829 10.722 ( 13.727 -11.377 -0.006) 17.829 11.210 ( -23.411 -33.273 -0.116) 40.684 11.210 ( 23.411 -33.273 -0.116) 40.684 15.104 ( -1.464 24.100 -3.012) 24.332 15.104 ( 1.464 24.100 -3.012) 24.332 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 15.614 15.614 -8.561) 23.683 2.061 ( 10.737 10.737 4.154) 15.742 2.512 ( -0.515 -0.515 -2.415) 2.523 2.771 ( 5.377 5.377 -3.764) 8.485 2.912 ( 2.129 2.129 2.443) 3.877 3.219 ( 8.323 8.323 2.239) 11.982 3.521 ( -1.697 -1.697 1.736) 2.962 3.730 ( 2.298 2.298 0.316) 3.266 4.067 ( 0.031 0.031 -6.723) 6.723 4.390 ( -4.113 -4.113 7.626) 9.591 5.030 ( 13.783 13.783 0.276) 19.494 5.519 ( 7.183 7.183 2.043) 10.361 9.838 ( -4.549 -4.549 0.902) 6.496 10.377 ( -4.125 -4.125 0.034) 5.834 11.654 ( -22.245 -22.245 4.261) 31.746 12.084 ( -26.234 -26.234 -0.430) 37.103 15.155 ( 14.300 14.300 -7.728) 21.649 15.263 ( 10.587 10.587 -2.518) 15.183 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 6.282 7.483 -2.924) 10.198 2.289 ( 8.542 1.725 3.266) 9.306 2.593 ( 10.008 6.993 -4.488) 13.008 2.860 ( 3.156 8.003 -0.188) 8.605 3.016 ( 9.079 0.676 0.197) 9.106 3.349 ( 2.408 3.166 -2.539) 4.719 3.485 ( -0.418 4.763 4.027) 6.251 3.771 ( 1.802 2.239 0.210) 2.882 4.034 ( -2.754 0.346 -4.023) 4.888 4.225 ( -10.697 1.645 4.802) 11.840 5.354 ( 15.899 6.463 1.190) 17.204 5.665 ( 6.683 7.097 2.178) 9.988 9.867 ( 6.779 -16.692 0.343) 18.019 10.327 ( -0.398 -6.842 0.012) 6.854 11.186 ( -22.586 -19.226 2.421) 29.760 11.554 ( -25.732 -29.967 -0.264) 39.500 15.381 ( 8.205 16.056 -3.783) 18.423 15.438 ( 6.474 15.852 -4.413) 17.682 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 2.839 2.417 0.243) 3.736 2.360 ( -0.170 -0.515 4.113) 4.149 2.867 ( 13.541 8.486 -5.316) 16.842 2.947 ( 5.443 5.802 -0.161) 7.957 3.205 ( 6.304 3.620 -0.936) 7.329 3.314 ( -3.205 2.136 -0.047) 3.851 3.524 ( 4.108 7.213 -1.926) 8.521 3.812 ( 2.059 3.132 2.551) 4.534 3.966 ( -4.347 1.657 0.430) 4.672 3.984 ( -11.509 2.650 0.352) 11.815 5.631 ( 10.543 4.105 1.893) 11.471 5.771 ( 3.093 5.501 2.316) 6.723 10.090 ( 14.352 -23.384 -0.080) 27.437 10.379 ( 6.037 -11.877 0.095) 13.324 10.761 ( -18.695 -17.375 1.139) 25.548 11.040 ( -24.152 -30.325 -0.188) 38.768 15.503 ( 3.981 17.781 -2.892) 18.449 15.530 ( 2.621 18.601 -4.248) 19.259 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -2.416 0.723 2.656) 3.662 2.327 ( 2.416 0.723 2.656) 3.662 3.029 ( -1.249 4.790 -2.128) 5.388 3.029 ( 1.249 4.790 -2.128) 5.388 3.254 ( -3.186 5.252 -1.970) 6.451 3.254 ( 3.186 5.252 -1.970) 6.451 3.699 ( -11.795 6.779 -0.047) 13.605 3.699 ( 11.795 6.779 -0.047) 13.605 3.896 ( -3.117 0.824 1.353) 3.496 3.896 ( 3.117 0.824 1.353) 3.496 5.772 ( -3.256 4.107 2.234) 5.697 5.772 ( 3.256 4.107 2.234) 5.697 10.413 ( -16.139 -19.896 0.182) 25.619 10.413 ( 16.139 -19.896 0.182) 25.619 10.606 ( -16.832 -23.353 0.041) 28.786 10.606 ( 16.832 -23.353 0.041) 28.786 15.550 ( -0.647 18.956 -3.420) 19.273 15.550 ( 0.647 18.956 -3.420) 19.273 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 1.760 1.760 2.442) 3.486 2.338 ( 3.386 3.386 2.425) 5.367 2.812 ( 12.806 12.806 -5.993) 19.077 2.995 ( 3.150 3.150 2.564) 5.139 3.101 ( 9.838 9.838 -1.275) 13.971 3.370 ( -0.666 -0.666 -2.669) 2.831 3.584 ( 4.215 4.215 3.817) 7.078 3.808 ( 1.520 1.520 -0.422) 2.191 4.016 ( -1.763 -1.763 -3.282) 4.121 4.178 ( -5.950 -5.950 4.756) 9.666 5.544 ( 10.899 10.899 0.237) 15.416 5.801 ( 5.781 5.781 2.157) 8.455 9.660 ( -3.561 -3.561 0.039) 5.036 10.206 ( -4.575 -4.575 0.084) 6.471 10.775 ( -20.118 -20.118 1.801) 28.508 10.974 ( -26.647 -26.647 -0.193) 37.685 15.643 ( 10.129 10.129 -1.963) 14.458 15.704 ( 9.842 9.842 -5.786) 15.073 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 1.841 1.983 3.518) 4.438 2.379 ( 0.263 1.904 2.780) 3.380 3.026 ( 6.208 5.467 -0.755) 8.306 3.091 ( 6.912 8.511 -1.110) 11.020 3.304 ( 5.917 6.203 -1.692) 8.738 3.356 ( 2.089 2.614 -0.809) 3.443 3.649 ( 3.204 4.883 -0.107) 5.841 3.846 ( 2.472 0.576 0.515) 2.590 3.969 ( -2.893 -0.601 -0.914) 3.092 4.008 ( -10.005 -1.359 2.654) 10.440 5.752 ( 8.627 7.178 0.689) 11.244 5.885 ( 2.115 5.316 1.918) 6.034 9.714 ( 8.510 -12.462 -0.138) 15.091 10.157 ( 0.157 -9.939 0.242) 9.943 10.383 ( -19.135 -18.465 1.041) 26.612 10.487 ( -19.177 -23.733 0.009) 30.513 15.803 ( 5.519 11.736 -2.650) 13.237 15.843 ( 3.873 11.764 -4.934) 13.332 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -1.848 2.131 3.350) 4.379 2.358 ( 1.848 2.131 3.350) 4.379 3.125 ( -3.380 3.970 0.381) 5.228 3.125 ( 3.380 3.970 0.381) 5.228 3.379 ( -3.240 7.153 -2.397) 8.210 3.379 ( 3.240 7.153 -2.397) 8.210 3.789 ( -10.252 2.124 -0.439) 10.479 3.789 ( 10.252 2.124 -0.439) 10.479 3.907 ( -3.199 0.130 1.399) 3.494 3.907 ( 3.199 0.130 1.399) 3.494 5.876 ( -3.252 5.555 1.377) 6.583 5.876 ( 3.252 5.555 1.377) 6.583 9.988 ( -17.558 -18.213 0.052) 25.298 9.988 ( 17.558 -18.213 0.052) 25.298 10.229 ( -7.369 -15.867 0.428) 17.500 10.229 ( 7.369 -15.867 0.428) 17.500 15.870 ( -1.057 12.363 -3.779) 12.971 15.870 ( 1.057 12.363 -3.779) 12.971 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 2.261 2.261 3.803) 4.968 2.410 ( 0.725 0.725 2.515) 2.716 3.112 ( 3.655 3.655 2.069) 5.567 3.206 ( 1.434 1.434 0.935) 2.233 3.433 ( 6.439 6.439 -3.105) 9.620 3.467 ( 7.008 7.008 -1.381) 10.007 3.723 ( 2.601 2.601 0.552) 3.719 3.853 ( 0.706 0.706 -0.536) 1.134 3.933 ( -4.708 -4.708 0.055) 6.659 3.946 ( -2.553 -2.553 1.723) 4.001 5.894 ( 6.011 6.011 0.481) 8.514 5.970 ( 2.541 2.541 1.394) 3.854 9.594 ( 0.605 0.605 -0.181) 0.874 9.989 ( -5.869 -5.869 0.467) 8.313 10.040 ( -17.404 -17.404 -0.322) 24.615 10.080 ( -12.848 -12.848 1.271) 18.214 15.985 ( 6.200 6.200 -3.309) 9.372 16.013 ( 5.095 5.095 -4.617) 8.558 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -1.423 1.839 3.063) 3.845 2.402 ( 1.423 1.839 3.063) 3.845 3.181 ( -2.874 1.667 2.159) 3.963 3.181 ( 2.874 1.667 2.159) 3.963 3.533 ( -1.785 7.075 -2.159) 7.610 3.533 ( 1.785 7.075 -2.159) 7.610 3.804 ( -5.966 -0.038 -0.046) 5.966 3.804 ( 5.966 -0.038 -0.046) 5.966 3.895 ( -2.458 -1.410 0.683) 2.915 3.895 ( 2.458 -1.410 0.683) 2.915 5.978 ( -1.908 3.906 0.841) 4.428 5.978 ( 1.908 3.906 0.841) 4.428 9.726 ( -11.725 -7.254 -0.148) 13.788 9.726 ( 11.725 -7.254 -0.148) 13.788 9.942 ( -1.728 -11.643 0.777) 11.796 9.942 ( 1.728 -11.643 0.777) 11.796 16.057 ( -0.747 5.982 -4.029) 7.250 16.057 ( 0.747 5.982 -4.029) 7.250 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.000 0.000 2.801) 2.801 2.422 ( 0.000 0.000 2.801) 2.801 3.198 ( 0.000 0.000 2.707) 2.707 3.198 ( 0.000 0.000 2.707) 2.707 3.617 ( 0.000 0.000 -1.874) 1.874 3.617 ( 0.000 0.000 -1.874) 1.874 3.806 ( 0.000 0.000 0.997) 0.997 3.806 ( 0.000 0.000 0.997) 0.997 3.867 ( -0.000 -0.000 -0.490) 0.490 3.867 ( 0.000 0.000 -0.490) 0.490 6.020 ( 0.000 0.000 0.668) 0.668 6.020 ( 0.000 0.000 0.668) 0.668 9.666 ( 0.000 0.000 -0.516) 0.516 9.666 ( 0.000 0.000 -0.516) 0.516 9.804 ( 0.000 0.000 1.195) 1.195 9.804 ( 0.000 0.000 1.195) 1.195 16.117 ( 0.000 0.000 -4.119) 4.119 16.117 ( 0.000 0.000 -4.119) 4.119 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 0.000 19.449) 19.449 0.883 ( 0.000 0.000 19.449) 19.449 1.002 ( -0.000 -0.000 21.399) 21.399 2.380 ( 0.000 0.000 -11.965) 11.965 2.380 ( 0.000 0.000 -11.965) 11.965 3.414 ( 0.000 0.000 -13.680) 13.680 3.535 ( 0.000 0.000 7.130) 7.130 3.535 ( 0.000 0.000 7.130) 7.130 3.905 ( 0.000 0.000 -2.925) 2.925 3.905 ( 0.000 0.000 -2.925) 2.925 4.329 ( 0.000 0.000 1.561) 1.561 5.691 ( 0.000 0.000 3.183) 3.183 10.228 ( 0.000 -0.000 0.340) 0.340 10.228 ( -0.000 0.000 0.340) 0.340 10.696 ( 0.000 0.000 -0.029) 0.029 13.809 ( -0.000 -0.000 -0.338) 0.338 13.809 ( -0.000 0.000 -0.338) 0.338 15.884 ( -0.000 0.000 0.119) 0.119 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -4.816 0.000 18.278) 18.902 1.076 ( 16.850 0.000 16.316) 23.455 1.430 ( 28.864 0.000 10.783) 30.812 2.414 ( 3.279 0.000 -11.866) 12.311 2.475 ( 6.825 0.000 -12.755) 14.466 3.175 ( -13.354 0.000 -2.274) 13.546 3.525 ( -1.029 0.000 6.802) 6.879 3.623 ( 3.527 0.000 1.676) 3.904 3.883 ( -2.191 0.000 -2.691) 3.470 3.934 ( 2.026 0.000 -3.383) 3.943 4.418 ( 9.788 0.000 5.800) 11.377 5.570 ( -8.365 0.000 2.389) 8.699 10.299 ( 6.879 0.000 0.269) 6.885 10.676 ( -1.069 0.000 -0.180) 1.084 11.158 ( 68.615 0.000 -19.752) 71.401 13.759 ( -4.872 0.000 -0.337) 4.883 13.761 ( -5.463 0.000 -0.678) 5.505 15.508 ( -30.769 0.000 5.481) 31.253 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 10.100 0.000 -0.924) 10.142 1.484 ( 21.621 0.000 12.363) 24.906 2.040 ( 28.156 0.000 1.269) 28.184 2.511 ( 6.058 0.000 -11.445) 12.949 2.567 ( 2.015 0.000 -7.039) 7.322 3.007 ( -3.185 0.000 2.869) 4.287 3.492 ( -2.226 0.000 5.813) 6.225 3.694 ( 4.046 0.000 0.155) 4.049 3.817 ( -4.289 0.000 -2.002) 4.734 3.966 ( 1.066 0.000 -5.077) 5.188 4.724 ( 18.929 0.000 8.496) 20.748 5.419 ( -5.852 0.000 1.203) 5.974 10.506 ( 13.186 0.000 0.090) 13.186 10.641 ( -2.003 0.000 0.209) 2.014 12.364 ( 40.341 0.000 -14.103) 42.736 13.559 ( -12.174 0.000 -7.228) 14.158 13.611 ( -9.616 0.000 -0.337) 9.622 14.919 ( -21.848 0.000 5.305) 22.483 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 19.468 0.000 -13.968) 23.960 1.922 ( 20.723 0.000 9.614) 22.845 2.439 ( 8.102 0.000 -10.502) 13.264 2.656 ( 7.954 0.000 -10.380) 13.077 2.665 ( 9.322 0.000 6.208) 11.200 2.988 ( 1.024 0.000 5.156) 5.257 3.431 ( -3.749 0.000 4.208) 5.636 3.709 ( -6.143 0.000 -0.923) 6.212 3.783 ( 3.711 0.000 -0.359) 3.729 3.983 ( 0.862 0.000 -7.696) 7.744 5.137 ( 20.201 0.000 8.621) 21.963 5.358 ( 0.708 0.000 2.381) 2.484 10.606 ( -1.056 0.000 0.280) 1.092 10.830 ( 18.328 0.000 -0.122) 18.329 12.498 ( -22.552 0.000 9.695) 24.548 13.368 ( -14.069 0.000 -0.345) 14.074 13.602 ( 16.238 0.000 -21.718) 27.117 14.641 ( -7.621 0.000 1.669) 7.802 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 21.786 0.000 -16.800) 27.512 2.319 ( 18.029 0.000 7.086) 19.371 2.536 ( 4.222 0.000 -5.107) 6.626 2.736 ( -3.018 0.000 5.501) 6.275 2.828 ( 8.620 0.000 -8.335) 11.990 3.067 ( 4.090 0.000 -1.614) 4.397 3.336 ( -5.619 0.000 2.325) 6.081 3.569 ( -7.488 0.000 0.227) 7.492 3.821 ( 0.634 0.000 0.921) 1.119 4.002 ( 0.455 0.000 -4.604) 4.627 5.459 ( 9.246 0.000 2.994) 9.719 5.514 ( 15.289 0.000 7.859) 17.190 10.613 ( 2.170 0.000 -0.016) 2.170 11.243 ( 21.801 0.000 -0.295) 21.803 11.910 ( -29.958 0.000 5.338) 30.430 13.039 ( -18.005 0.000 -0.366) 18.009 13.921 ( 12.913 0.000 -12.486) 17.962 14.525 ( -4.921 0.000 -0.198) 4.925 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 19.827 0.000 -13.428) 23.946 2.544 ( -7.634 0.000 -0.709) 7.667 2.656 ( 14.841 0.000 4.260) 15.440 2.711 ( 5.688 0.000 -0.243) 5.693 2.987 ( 5.382 0.000 -4.920) 7.292 3.053 ( -5.552 0.000 -8.183) 9.888 3.212 ( -5.161 0.000 0.891) 5.237 3.409 ( -8.047 0.000 0.436) 8.059 3.851 ( 2.770 0.000 3.113) 4.167 3.985 ( -2.154 0.000 0.730) 2.274 5.667 ( 9.630 0.000 3.630) 10.291 5.750 ( 7.229 0.000 6.290) 9.582 10.712 ( 7.923 0.000 -0.447) 7.936 11.354 ( -23.808 0.000 1.373) 23.848 11.708 ( 23.348 0.000 -0.390) 23.351 12.638 ( -21.114 0.000 -0.395) 21.118 14.134 ( 8.465 0.000 -6.281) 10.541 14.417 ( -5.816 0.000 -1.501) 6.006 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -14.913 0.000 -5.861) 16.023 2.304 ( 14.913 0.000 -5.861) 16.023 2.884 ( -9.590 0.000 -6.014) 11.320 2.884 ( 9.590 0.000 -6.014) 11.320 2.919 ( -10.382 0.000 1.116) 10.442 2.919 ( 10.382 0.000 1.116) 10.442 3.249 ( -7.079 0.000 -0.883) 7.133 3.249 ( 7.079 0.000 -0.883) 7.133 3.922 ( -3.672 0.000 3.219) 4.883 3.922 ( 3.672 0.000 3.219) 4.883 5.799 ( -2.458 0.000 4.777) 5.372 5.799 ( 2.458 0.000 4.777) 5.372 10.950 ( -15.611 0.000 -0.302) 15.614 10.950 ( 15.611 0.000 -0.302) 15.614 12.185 ( -23.024 0.000 -0.414) 23.027 12.185 ( 23.024 0.000 -0.414) 23.027 14.287 ( -6.848 0.000 -3.150) 7.537 14.287 ( 6.848 0.000 -3.150) 7.537 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.475 0.475 11.055) 11.076 1.138 ( 11.057 11.057 14.442) 21.285 1.732 ( 22.824 22.824 7.732) 33.192 2.405 ( 1.182 1.182 -11.221) 11.344 2.563 ( 4.865 4.865 -12.374) 14.158 3.072 ( -5.857 -5.857 1.398) 8.400 3.590 ( 2.020 2.020 5.372) 6.084 3.607 ( 0.625 0.625 0.749) 1.158 3.844 ( -1.985 -1.985 -3.851) 4.765 4.045 ( 7.185 7.185 -1.672) 10.298 4.448 ( 4.720 4.720 6.909) 9.607 5.508 ( -5.085 -5.085 1.665) 7.381 10.167 ( -2.669 -2.669 0.781) 3.854 10.669 ( -1.571 -1.571 0.236) 2.234 11.875 ( 50.824 50.824 -22.062) 75.186 13.609 ( -9.784 -9.784 -0.536) 13.847 13.788 ( -2.915 -2.915 -1.685) 4.454 15.260 ( -19.880 -19.880 6.094) 28.767 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 11.807 6.623 -4.535) 14.277 1.490 ( 20.971 3.274 11.232) 24.014 2.204 ( 20.405 12.481 -1.196) 23.949 2.468 ( 4.765 -1.383 -9.980) 11.145 2.621 ( 2.339 2.847 -3.980) 5.424 3.025 ( 0.571 2.373 3.638) 4.381 3.552 ( -2.866 4.468 3.283) 6.242 3.682 ( 3.757 -1.264 0.738) 4.032 3.808 ( -1.255 0.198 -4.481) 4.658 4.123 ( -0.036 14.182 -1.923) 14.312 4.685 ( 17.793 -3.720 7.698) 19.740 5.404 ( -4.160 -1.228 1.432) 4.567 10.252 ( 9.874 -16.280 0.662) 19.052 10.623 ( -2.639 -2.444 0.366) 3.616 12.688 ( 17.363 18.892 -2.082) 25.744 13.375 ( -11.528 -14.217 -2.056) 18.419 13.679 ( -2.014 6.439 -14.142) 15.669 14.908 ( -11.631 -0.084 3.406) 12.120 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 19.600 7.959 -13.769) 25.241 1.928 ( 20.962 1.389 9.106) 22.897 2.445 ( 4.543 0.233 -9.387) 10.431 2.595 ( 6.605 -2.593 -7.130) 10.059 2.759 ( 9.668 6.261 3.575) 12.060 3.053 ( 2.369 5.374 5.136) 7.801 3.476 ( -4.641 3.461 2.688) 6.383 3.706 ( -1.740 -0.234 0.231) 1.770 3.833 ( 3.212 3.833 -2.545) 5.612 4.078 ( -3.553 9.988 -5.111) 11.769 5.093 ( 20.505 -4.233 7.700) 22.308 5.373 ( 1.871 1.728 2.460) 3.541 10.529 ( 15.078 -19.716 0.198) 24.822 10.579 ( 0.200 -6.668 0.379) 6.682 12.453 ( -28.219 -6.618 9.924) 30.637 13.120 ( -15.410 -20.627 -0.124) 25.748 13.908 ( 17.775 25.175 -20.856) 37.212 14.774 ( -3.221 11.069 1.041) 11.575 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 20.959 7.126 -15.359) 26.943 2.324 ( 17.459 0.489 6.725) 18.716 2.523 ( 3.785 -1.312 -4.495) 6.021 2.689 ( 1.603 -1.679 0.001) 2.321 2.902 ( 5.998 4.721 -2.429) 8.010 3.122 ( 2.565 5.093 -1.487) 5.894 3.363 ( -6.336 2.332 1.765) 6.979 3.651 ( -3.605 6.319 1.834) 7.503 3.858 ( -1.179 4.251 0.563) 4.447 4.014 ( -1.981 1.507 -4.855) 5.455 5.475 ( 15.742 -3.521 7.098) 17.623 5.490 ( 9.184 3.002 2.929) 10.097 10.569 ( 1.744 -4.274 -0.035) 4.616 10.927 ( 20.986 -26.225 -0.007) 33.588 11.835 ( -29.637 -7.540 4.887) 30.969 12.758 ( -19.635 -24.109 -0.299) 31.095 14.218 ( 11.991 24.665 -11.951) 29.916 14.721 ( -2.651 16.134 -0.292) 16.353 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 18.109 4.545 -11.256) 21.801 2.517 ( -6.267 -2.186 0.465) 6.653 2.638 ( 13.251 -0.861 1.461) 13.359 2.748 ( 6.892 2.903 -0.046) 7.479 3.028 ( 2.946 2.979 -3.979) 5.778 3.108 ( -3.064 6.152 -6.556) 9.498 3.236 ( -3.857 2.076 0.786) 4.450 3.526 ( -8.737 10.378 0.775) 13.589 3.856 ( 2.055 0.494 2.542) 3.306 3.979 ( -2.134 -0.525 0.433) 2.241 5.682 ( 8.611 1.474 3.646) 9.467 5.726 ( 7.964 -2.093 5.686) 10.007 10.661 ( 7.618 -5.010 -0.405) 9.127 11.283 ( -20.972 -7.575 1.368) 22.340 11.386 ( 20.715 -26.562 -0.244) 33.686 12.328 ( -22.228 -26.564 -0.376) 34.639 14.413 ( 7.686 23.354 -6.360) 25.395 14.652 ( -4.267 19.369 -1.578) 19.896 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -13.051 0.947 -3.706) 13.600 2.312 ( 13.051 0.947 -3.706) 13.600 2.851 ( -4.521 -1.030 -4.488) 6.453 2.851 ( 4.521 -1.030 -4.488) 6.453 2.999 ( -4.066 5.412 -1.070) 6.853 2.999 ( 4.066 5.412 -1.070) 6.853 3.331 ( -9.378 7.510 -0.657) 12.033 3.331 ( 9.378 7.510 -0.657) 12.033 3.920 ( -3.448 -0.187 2.804) 4.448 3.920 ( 3.448 -0.187 2.804) 4.448 5.792 ( -1.469 -0.482 4.531) 4.788 5.792 ( 1.469 -0.482 4.531) 4.788 10.892 ( -15.262 -5.618 -0.212) 16.264 10.892 ( 15.262 -5.618 -0.212) 16.264 11.859 ( -23.395 -27.827 -0.329) 36.356 11.859 ( 23.395 -27.827 -0.329) 36.356 14.548 ( -5.783 21.721 -3.330) 22.723 14.548 ( 5.783 21.721 -3.330) 22.723 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 14.735 14.735 -10.201) 23.202 1.671 ( 13.915 13.915 9.820) 21.992 2.401 ( 4.730 4.730 -8.552) 10.857 2.480 ( 2.661 2.661 -9.664) 10.370 2.724 ( 8.485 8.485 5.162) 13.063 3.093 ( 3.606 3.606 5.736) 7.675 3.608 ( -1.232 -1.232 -0.062) 1.743 3.667 ( 1.749 1.749 2.201) 3.311 3.838 ( 2.544 2.544 -6.909) 7.789 4.475 ( 13.002 13.002 0.113) 18.388 4.601 ( 1.492 1.492 6.750) 7.072 5.389 ( 0.316 0.316 2.028) 2.077 10.036 ( -3.637 -3.637 1.487) 5.354 10.553 ( -3.969 -3.969 0.326) 5.623 12.715 ( -16.490 -16.490 12.349) 26.388 13.014 ( -19.195 -19.195 -0.751) 27.156 14.017 ( 23.622 23.622 -24.458) 41.403 14.943 ( 3.364 3.364 1.158) 4.896 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 19.264 15.300 -12.768) 27.717 2.007 ( 17.495 6.418 8.400) 20.441 2.445 ( 1.600 -0.148 -6.383) 6.583 2.576 ( 6.198 1.440 -7.703) 9.991 2.894 ( 6.118 5.983 3.258) 9.156 3.168 ( 3.974 5.292 5.638) 8.694 3.541 ( -4.375 2.562 1.362) 5.250 3.710 ( 1.598 0.800 0.993) 2.044 3.901 ( 3.241 2.591 -5.980) 7.278 4.370 ( -10.462 16.044 1.086) 19.185 4.981 ( 21.980 -5.355 4.630) 23.091 5.440 ( 4.945 4.879 2.530) 7.393 10.093 ( 8.307 -17.663 1.173) 19.554 10.479 ( -2.724 -5.213 0.162) 5.884 12.201 ( -29.482 -17.594 8.316) 35.325 12.618 ( -20.238 -26.760 -0.273) 33.552 14.465 ( 18.530 26.499 -17.187) 36.619 15.021 ( 3.687 12.052 0.228) 12.605 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 18.336 13.302 -11.549) 25.427 2.341 ( 14.667 1.163 5.660) 15.764 2.492 ( 2.631 -1.035 -2.951) 4.087 2.709 ( 6.114 3.820 -2.037) 7.492 2.990 ( 5.166 3.591 0.498) 6.311 3.236 ( 1.891 4.796 -1.387) 5.338 3.432 ( -6.425 4.813 1.502) 8.167 3.746 ( 2.379 2.790 2.384) 4.374 3.950 ( 1.031 1.951 -2.022) 2.993 4.128 ( -12.644 10.511 -0.930) 16.468 5.392 ( 17.552 -3.599 4.765) 18.540 5.581 ( 8.186 5.826 2.802) 10.431 10.329 ( 12.623 -25.577 0.355) 28.525 10.475 ( 4.304 -8.237 0.085) 9.294 11.605 ( -27.770 -14.806 4.013) 31.725 12.177 ( -22.846 -30.844 -0.302) 38.384 14.763 ( 10.969 26.121 -10.711) 30.287 15.077 ( 1.554 17.193 -0.619) 17.274 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 13.224 8.058 -5.546) 16.449 2.473 ( -3.148 -1.890 2.860) 4.654 2.646 ( 13.240 2.126 -2.625) 13.665 2.824 ( 5.422 4.704 -0.635) 7.206 3.099 ( 2.036 3.858 -2.607) 5.082 3.274 ( -8.833 5.812 -0.673) 10.594 3.290 ( 6.890 6.179 -2.645) 9.626 3.767 ( -5.999 10.884 3.032) 12.793 3.879 ( -3.582 2.541 0.372) 4.408 3.967 ( -1.897 -0.571 -0.241) 1.996 5.677 ( 9.906 -1.784 4.404) 10.987 5.735 ( 5.923 3.452 3.221) 7.575 10.500 ( 7.670 -11.872 -0.321) 14.138 10.759 ( 19.839 -28.668 0.150) 34.864 11.095 ( -21.703 -12.526 1.316) 25.093 11.694 ( -24.069 -33.160 -0.304) 40.975 14.934 ( 6.287 25.322 -6.496) 26.887 15.081 ( -1.127 20.894 -1.915) 21.012 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -8.612 2.244 0.782) 8.934 2.346 ( 8.612 2.244 0.782) 8.934 2.865 ( -4.993 2.747 -5.004) 7.584 2.865 ( 4.993 2.747 -5.004) 7.584 3.113 ( -4.297 5.446 -1.298) 7.058 3.113 ( 4.297 5.446 -1.298) 7.058 3.520 ( -13.363 9.873 -0.304) 16.617 3.520 ( 13.363 9.873 -0.304) 16.617 3.918 ( -3.035 0.116 1.935) 3.601 3.918 ( 3.035 0.116 1.935) 3.601 5.790 ( -1.168 0.530 3.816) 4.026 5.790 ( 1.168 0.530 3.816) 4.026 10.722 ( -14.402 -11.090 0.035) 18.177 10.722 ( 14.402 -11.090 0.035) 18.177 11.207 ( -23.204 -33.140 -0.163) 40.456 11.207 ( 23.204 -33.140 -0.163) 40.456 15.033 ( -3.545 23.628 -3.780) 24.190 15.033 ( 3.545 23.628 -3.780) 24.190 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 18.424 18.424 -10.854) 28.226 2.173 ( 9.173 9.173 6.983) 14.733 2.451 ( 1.189 1.189 -3.445) 3.834 2.668 ( 7.471 7.471 -6.459) 12.383 2.979 ( 2.485 2.485 4.035) 5.351 3.259 ( 3.361 3.361 1.480) 4.978 3.578 ( 0.910 0.910 3.983) 4.186 3.736 ( 1.644 1.644 0.312) 2.346 3.938 ( 1.239 1.239 -6.402) 6.637 4.525 ( -4.759 -4.759 5.765) 8.863 5.036 ( 13.727 13.727 0.349) 19.416 5.567 ( 7.245 7.245 2.545) 10.557 9.860 ( -5.029 -5.029 1.118) 7.199 10.378 ( -4.203 -4.203 0.047) 5.944 11.759 ( -24.722 -24.722 5.703) 35.425 12.074 ( -26.060 -26.060 -0.537) 36.858 14.931 ( 18.665 18.665 -12.716) 29.300 15.242 ( 9.257 9.257 -0.418) 13.098 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 13.341 15.250 -5.623) 21.027 2.364 ( 8.936 1.034 4.166) 9.914 2.510 ( 5.707 3.527 -3.410) 7.525 2.844 ( 7.676 9.199 -1.629) 12.091 3.042 ( 5.601 1.528 2.650) 6.382 3.298 ( 0.671 1.629 -2.577) 3.122 3.557 ( -3.400 6.626 2.918) 7.999 3.784 ( 3.261 1.057 1.225) 3.641 3.958 ( 0.666 -0.292 -3.840) 3.908 4.309 ( -13.653 4.168 3.519) 14.703 5.383 ( 16.979 3.913 1.514) 17.490 5.717 ( 6.900 7.086 2.742) 10.263 9.876 ( 6.112 -16.936 0.430) 18.010 10.327 ( -0.359 -6.810 0.022) 6.819 11.244 ( -24.468 -20.001 3.109) 31.755 11.548 ( -25.605 -29.911 -0.316) 39.375 15.231 ( 11.006 19.218 -9.114) 23.949 15.393 ( 5.501 13.414 -1.260) 14.552 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 6.315 7.271 1.375) 9.728 2.446 ( -0.402 -0.643 4.179) 4.247 2.746 ( 14.613 8.073 -6.295) 17.842 2.947 ( 3.544 7.257 0.344) 8.084 3.178 ( 3.249 3.862 -1.690) 5.322 3.316 ( 0.146 1.247 0.210) 1.273 3.482 ( 0.851 9.201 -2.087) 9.473 3.860 ( 3.744 0.822 2.052) 4.348 3.956 ( -2.023 -0.527 -1.089) 2.357 4.013 ( -13.948 6.713 1.965) 15.604 5.675 ( 11.095 2.205 2.338) 11.551 5.825 ( 3.128 5.112 2.886) 6.652 10.089 ( 14.134 -23.335 -0.088) 27.282 10.381 ( 6.159 -11.804 0.129) 13.315 10.788 ( -19.927 -17.275 1.433) 26.411 11.035 ( -24.047 -30.255 -0.235) 38.648 15.396 ( 5.549 19.376 -6.427) 21.155 15.467 ( 1.802 16.474 -2.548) 16.767 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -4.039 2.388 3.975) 6.149 2.395 ( 4.039 2.388 3.975) 6.149 2.969 ( -4.207 7.221 -3.813) 9.186 2.969 ( 4.208 7.221 -3.813) 9.186 3.217 ( -4.645 4.794 -1.510) 6.844 3.217 ( 4.645 4.794 -1.510) 6.844 3.692 ( -14.667 6.288 -0.566) 15.968 3.692 ( 14.667 6.288 -0.566) 15.968 3.929 ( -2.590 0.938 1.718) 3.247 3.929 ( 2.590 0.938 1.718) 3.247 5.825 ( -3.504 3.038 2.760) 5.397 5.825 ( 3.504 3.038 2.760) 5.397 10.418 ( -17.019 -19.970 0.236) 26.240 10.418 ( 17.019 -19.970 0.236) 26.240 10.607 ( -16.456 -22.929 0.050) 28.224 10.607 ( 16.456 -22.929 0.050) 28.224 15.469 ( -1.665 18.499 -4.289) 19.063 15.469 ( 1.665 18.499 -4.289) 19.063 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 6.017 6.017 3.170) 9.080 2.397 ( 2.878 2.878 3.203) 5.180 2.672 ( 12.722 12.722 -7.635) 19.545 3.064 ( 2.753 2.753 4.429) 5.897 3.070 ( 10.574 10.574 -1.752) 15.056 3.314 ( 0.134 0.134 -2.922) 2.928 3.662 ( 2.246 2.246 3.865) 5.003 3.798 ( 1.307 1.307 -0.572) 1.935 3.953 ( -0.158 -0.158 -3.295) 3.303 4.268 ( -7.142 -7.142 4.138) 10.915 5.549 ( 10.960 10.960 0.297) 15.502 5.852 ( 5.661 5.661 2.687) 8.445 9.661 ( -3.917 -3.917 0.049) 5.540 10.208 ( -4.444 -4.444 0.105) 6.285 10.817 ( -20.806 -20.806 2.271) 29.512 10.970 ( -26.602 -26.602 -0.242) 37.621 15.545 ( 11.694 11.694 -7.506) 18.162 15.619 ( 8.630 8.630 -2.251) 12.410 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 2.061 3.780 4.731) 6.396 2.448 ( 0.966 0.745 3.887) 4.074 2.963 ( 13.426 11.985 -5.150) 18.720 3.102 ( 2.476 7.146 2.016) 7.827 3.266 ( 3.008 5.021 -2.109) 6.221 3.340 ( 4.505 1.643 -0.770) 4.857 3.648 ( -0.410 6.849 0.002) 6.861 3.857 ( 3.097 -1.073 0.570) 3.327 3.940 ( -1.655 -1.099 -1.841) 2.708 4.074 ( -10.252 -0.659 3.500) 10.853 5.769 ( 9.400 6.407 0.872) 11.409 5.931 ( 1.655 4.773 2.378) 5.583 9.711 ( 8.492 -12.574 -0.175) 15.174 10.162 ( 0.391 -9.710 0.309) 9.723 10.406 ( -20.946 -19.250 1.074) 28.468 10.489 ( -18.041 -22.934 0.234) 29.181 15.719 ( 5.556 12.209 -6.054) 14.717 15.747 ( 3.925 10.817 -3.468) 12.018 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( -1.352 2.014 4.515) 5.125 2.440 ( 1.352 2.014 4.515) 5.125 3.130 ( -1.952 7.296 0.037) 7.553 3.130 ( 1.952 7.296 0.037) 7.553 3.324 ( -5.218 6.345 -2.795) 8.677 3.324 ( 5.218 6.345 -2.795) 8.677 3.771 ( -10.368 1.918 -1.211) 10.613 3.771 ( 10.368 1.918 -1.211) 10.613 3.945 ( -3.002 0.133 2.197) 3.723 3.945 ( 3.002 0.133 2.197) 3.723 5.908 ( -3.999 4.724 1.719) 6.424 5.908 ( 3.999 4.724 1.719) 6.424 9.989 ( -17.997 -18.390 0.016) 25.731 9.989 ( 17.997 -18.390 0.016) 25.731 10.240 ( -7.525 -15.457 0.581) 17.201 10.240 ( 7.525 -15.457 0.581) 17.201 15.780 ( -0.615 11.998 -4.740) 12.915 15.780 ( 0.615 11.998 -4.740) 12.915 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 1.529 1.529 5.046) 5.490 2.470 ( 0.981 0.981 3.152) 3.444 3.160 ( 5.766 5.766 2.342) 8.484 3.221 ( 3.791 3.791 0.493) 5.384 3.360 ( 5.307 5.307 -3.872) 8.445 3.435 ( 6.589 6.589 -1.691) 9.470 3.746 ( 1.994 1.994 1.860) 3.378 3.840 ( 0.725 0.725 -0.765) 1.279 3.902 ( -2.718 -2.718 -2.147) 4.402 4.011 ( -4.599 -4.599 3.536) 7.403 5.905 ( 6.185 6.185 0.594) 8.767 6.003 ( 1.890 1.890 1.725) 3.182 9.589 ( 0.601 0.601 -0.257) 0.888 10.001 ( -5.582 -5.582 0.615) 7.918 10.032 ( -17.530 -17.530 -0.406) 24.794 10.110 ( -12.950 -12.950 1.579) 18.382 15.901 ( 5.788 5.788 -5.488) 9.855 15.910 ( 5.213 5.213 -4.462) 8.618 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -0.479 1.283 3.890) 4.124 2.475 ( 0.479 1.283 3.890) 4.124 3.230 ( -1.826 2.694 2.508) 4.109 3.230 ( 1.826 2.694 2.508) 4.109 3.480 ( -3.557 7.789 -2.928) 9.050 3.480 ( 3.557 7.789 -2.928) 9.050 3.796 ( -4.642 1.134 -0.660) 4.824 3.796 ( 4.642 1.134 -0.660) 4.824 3.919 ( -4.008 -2.743 1.631) 5.123 3.919 ( 4.008 -2.743 1.631) 5.123 5.997 ( -2.490 3.495 1.040) 4.415 5.997 ( 2.490 3.495 1.040) 4.415 9.721 ( -11.697 -7.626 -0.269) 13.966 9.721 ( 11.697 -7.626 -0.269) 13.966 9.961 ( -2.179 -11.158 1.050) 11.417 9.961 ( 2.179 -11.158 1.050) 11.417 15.961 ( -0.189 5.775 -5.057) 7.679 15.961 ( 0.189 5.775 -5.057) 7.679 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 0.000 0.000 3.508) 3.508 2.489 ( 0.000 0.000 3.508) 3.508 3.256 ( -0.000 -0.000 2.768) 2.768 3.256 ( 0.000 0.000 2.768) 2.768 3.573 ( 0.000 0.000 -2.320) 2.320 3.573 ( 0.000 0.000 -2.320) 2.320 3.834 ( 0.000 0.000 1.719) 1.719 3.834 ( 0.000 0.000 1.719) 1.719 3.855 ( -0.000 -0.000 -0.701) 0.701 3.855 ( 0.000 0.000 -0.701) 0.701 6.035 ( 0.000 0.000 0.816) 0.816 6.035 ( 0.000 0.000 0.816) 0.816 9.654 ( 0.000 0.000 -0.645) 0.645 9.654 ( 0.000 0.000 -0.645) 0.645 9.832 ( 0.000 0.000 1.486) 1.486 9.832 ( 0.000 0.000 1.486) 1.486 16.020 ( 0.000 0.000 -5.172) 5.172 16.020 ( 0.000 0.000 -5.172) 5.172 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 0.000 9.436) 9.436 1.183 ( -0.000 -0.000 9.436) 9.436 1.319 ( -0.000 -0.000 9.300) 9.300 2.177 ( 0.000 0.000 -6.974) 6.974 2.177 ( 0.000 0.000 -6.974) 6.974 3.194 ( 0.000 0.000 -6.900) 6.900 3.655 ( 0.000 0.000 4.349) 4.349 3.655 ( -0.000 -0.000 4.349) 4.349 3.843 ( -0.000 -0.000 -2.804) 2.804 3.843 ( 0.000 -0.000 -2.804) 2.804 4.349 ( 0.000 0.000 0.455) 0.455 5.738 ( -0.000 -0.000 1.330) 1.330 10.234 ( 0.000 -0.000 0.151) 0.151 10.234 ( 0.000 0.000 0.151) 0.151 10.695 ( 0.000 0.000 -0.013) 0.013 13.804 ( -0.000 -0.000 -0.150) 0.150 13.804 ( 0.000 0.000 -0.150) 0.150 15.886 ( 0.000 -0.000 0.053) 0.053 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -13.941 0.000 13.972) 19.737 1.342 ( 14.349 0.000 8.826) 16.846 1.501 ( 20.394 0.000 -3.003) 20.614 2.210 ( 3.213 0.000 -7.139) 7.828 2.323 ( 11.294 0.000 -2.667) 11.604 3.097 ( -6.393 0.000 -3.566) 7.321 3.637 ( -1.722 0.000 3.985) 4.341 3.685 ( 1.753 0.000 3.212) 3.659 3.827 ( -1.633 0.000 -2.479) 2.968 3.864 ( 1.305 0.000 -3.054) 3.322 4.481 ( 12.754 0.000 1.286) 12.819 5.609 ( -9.599 0.000 1.205) 9.674 10.303 ( 6.779 0.000 0.120) 6.780 10.672 ( 0.171 0.000 -0.178) 0.247 10.948 ( 57.010 0.000 -4.262) 57.169 13.752 ( -6.125 0.000 -0.258) 6.131 13.754 ( -4.871 0.000 -0.150) 4.873 15.564 ( -27.845 0.000 1.125) 27.868 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -7.048 0.000 3.080) 7.692 1.706 ( 19.888 0.000 8.222) 21.520 1.955 ( 20.638 0.000 -5.416) 21.336 2.306 ( 6.097 0.000 -7.667) 9.795 2.555 ( 10.799 0.000 2.194) 11.020 3.033 ( 0.765 0.000 0.171) 0.784 3.584 ( -3.527 0.000 3.014) 4.639 3.713 ( 1.472 0.000 1.392) 2.026 3.777 ( -3.276 0.000 -1.625) 3.657 3.877 ( -0.073 0.000 -3.342) 3.343 4.834 ( 20.373 0.000 2.725) 20.554 5.439 ( -6.020 0.000 0.630) 6.053 10.507 ( 13.030 0.000 0.040) 13.030 10.644 ( -1.831 0.000 0.087) 1.833 12.181 ( 55.421 0.000 -4.570) 55.610 13.474 ( -22.797 0.000 -1.958) 22.881 13.606 ( -9.618 0.000 -0.150) 9.619 14.977 ( -24.040 0.000 1.220) 24.071 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 12.829 0.000 -6.419) 14.346 2.114 ( 19.402 0.000 8.529) 21.194 2.277 ( 11.247 0.000 -4.724) 12.199 2.456 ( 8.564 0.000 -8.629) 12.157 2.753 ( 7.885 0.000 2.411) 8.246 3.072 ( 0.512 0.000 2.597) 2.647 3.493 ( -5.359 0.000 1.791) 5.651 3.692 ( -4.973 0.000 -0.607) 5.010 3.775 ( 4.958 0.000 -0.265) 4.965 3.872 ( 0.147 0.000 -3.189) 3.192 5.259 ( 20.051 0.000 3.443) 20.344 5.389 ( 1.608 0.000 0.651) 1.735 10.610 ( -1.137 0.000 0.122) 1.143 10.828 ( 18.178 0.000 -0.055) 18.178 12.722 ( -28.822 0.000 11.415) 31.001 13.214 ( 26.768 0.000 -15.801) 31.083 13.363 ( -14.080 0.000 -0.154) 14.081 14.657 ( -9.132 0.000 0.258) 9.136 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 22.814 0.000 -7.825) 24.119 2.457 ( 6.987 0.000 -2.335) 7.367 2.476 ( 15.548 0.000 8.621) 17.778 2.656 ( 11.019 0.000 -8.953) 14.198 2.840 ( -0.392 0.000 4.626) 4.643 3.005 ( -6.106 0.000 -3.795) 7.190 3.367 ( -6.887 0.000 0.797) 6.933 3.572 ( -6.788 0.000 0.109) 6.789 3.855 ( 2.145 0.000 2.210) 3.079 3.928 ( 4.748 0.000 -2.989) 5.610 5.504 ( 9.460 0.000 1.306) 9.550 5.624 ( 14.723 0.000 3.000) 15.025 10.613 ( 1.842 0.000 -0.008) 1.842 11.239 ( 21.700 0.000 -0.131) 21.700 12.001 ( -34.650 0.000 2.995) 34.779 13.034 ( -18.025 0.000 -0.163) 18.026 13.728 ( 19.633 0.000 -5.859) 20.488 14.518 ( -5.798 0.000 -0.287) 5.805 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 24.173 0.000 -5.849) 24.870 2.524 ( -5.108 0.000 -0.833) 5.175 2.740 ( -3.423 0.000 2.780) 4.410 2.745 ( 11.161 0.000 4.275) 11.952 2.889 ( 10.313 0.000 -4.453) 11.234 2.900 ( -4.378 0.000 -6.268) 7.645 3.224 ( -6.173 0.000 0.305) 6.181 3.415 ( -8.587 0.000 0.169) 8.589 3.907 ( 3.055 0.000 1.963) 3.631 3.987 ( 0.734 0.000 -0.271) 0.782 5.721 ( 10.276 0.000 1.580) 10.397 5.842 ( 6.201 0.000 2.586) 6.719 10.705 ( 7.712 0.000 -0.195) 7.714 11.376 ( -25.989 0.000 0.725) 25.999 11.702 ( 23.306 0.000 -0.174) 23.307 12.632 ( -21.135 0.000 -0.176) 21.136 14.038 ( 11.744 0.000 -2.809) 12.076 14.393 ( -6.722 0.000 -0.738) 6.762 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( -20.844 0.000 -2.744) 21.024 2.213 ( 20.844 0.000 -2.744) 21.024 2.799 ( -5.280 0.000 -2.313) 5.765 2.799 ( 5.280 0.000 -2.313) 5.765 2.937 ( -6.579 0.000 0.544) 6.601 2.937 ( 6.579 0.000 0.544) 6.601 3.235 ( -7.865 0.000 -0.440) 7.877 3.235 ( 7.865 0.000 -0.440) 7.877 3.967 ( -2.377 0.000 1.185) 2.656 3.967 ( 2.377 0.000 1.185) 2.656 5.870 ( -3.410 0.000 2.045) 3.976 5.870 ( 3.410 0.000 2.045) 3.976 10.946 ( -16.200 0.000 -0.110) 16.200 10.946 ( 16.200 0.000 -0.110) 16.200 12.178 ( -23.026 0.000 -0.184) 23.027 12.178 ( 23.026 0.000 -0.184) 23.027 14.239 ( -8.423 0.000 -1.418) 8.542 14.239 ( 8.423 0.000 -1.418) 8.542 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -9.784 -9.784 9.025) 16.520 1.377 ( 8.985 8.985 7.980) 15.005 1.759 ( 18.007 18.007 -2.986) 25.640 2.212 ( 1.585 1.585 -6.717) 7.081 2.447 ( 9.284 9.284 -0.709) 13.149 3.057 ( -2.028 -2.028 -1.632) 3.300 3.652 ( -0.830 -0.830 3.364) 3.562 3.671 ( 0.535 0.535 2.389) 2.506 3.762 ( -2.344 -2.344 -4.068) 5.247 4.016 ( 8.356 8.356 -1.002) 11.860 4.527 ( 6.009 6.009 1.728) 8.672 5.537 ( -5.835 -5.835 0.946) 8.305 10.178 ( -2.379 -2.379 0.345) 3.382 10.673 ( -1.439 -1.439 0.107) 2.038 11.616 ( 51.118 51.118 -5.866) 72.529 13.601 ( -9.902 -9.902 -0.239) 14.006 13.768 ( -4.783 -4.783 -0.460) 6.780 15.326 ( -20.007 -20.007 1.357) 28.326 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -1.221 0.508 0.343) 1.366 1.688 ( 19.555 2.325 7.092) 20.931 2.100 ( 13.583 9.528 -4.738) 17.255 2.284 ( 5.332 -0.926 -7.136) 8.956 2.644 ( 9.621 7.192 2.611) 12.292 3.076 ( 3.827 4.494 1.270) 6.038 3.601 ( -3.509 1.106 1.755) 4.076 3.702 ( 2.095 -0.678 0.898) 2.378 3.728 ( -1.071 -1.670 -3.055) 3.643 4.094 ( -1.133 17.151 -0.867) 17.210 4.786 ( 18.509 -4.516 2.557) 19.223 5.427 ( -3.928 -0.983 0.665) 4.103 10.262 ( 9.604 -15.380 0.315) 18.135 10.629 ( -2.586 -2.405 0.163) 3.535 12.660 ( 44.616 36.777 -0.711) 57.824 13.326 ( -18.290 -12.130 -2.101) 22.047 13.514 ( -17.930 -10.884 -3.363) 21.243 14.945 ( -13.475 -1.614 0.812) 13.595 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 15.210 8.248 -6.430) 18.459 2.109 ( 20.329 0.886 7.794) 21.790 2.308 ( 7.783 1.999 -3.388) 8.721 2.424 ( 8.133 -2.161 -8.328) 11.839 2.821 ( 6.953 5.516 1.821) 9.060 3.142 ( 0.500 6.075 2.889) 6.745 3.512 ( -5.206 1.636 0.922) 5.534 3.711 ( -0.434 1.132 0.167) 1.224 3.783 ( 5.708 0.557 -1.790) 6.008 4.013 ( -5.656 13.920 -1.601) 15.111 5.201 ( 20.426 -5.567 2.932) 21.373 5.407 ( 2.580 1.999 0.909) 3.388 10.532 ( 14.462 -18.586 0.119) 23.550 10.585 ( 0.405 -7.150 0.172) 7.163 12.639 ( -34.921 -9.612 7.020) 36.893 13.127 ( -16.212 -20.116 0.890) 25.851 13.557 ( 28.510 28.627 -12.237) 42.215 14.784 ( -4.174 10.657 0.174) 11.447 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 22.417 9.312 -7.050) 25.277 2.445 ( 6.639 -0.772 -0.128) 6.685 2.476 ( 13.693 -0.277 5.772) 14.863 2.618 ( 10.757 -1.587 -6.421) 12.628 2.910 ( 1.831 5.108 1.991) 5.780 3.075 ( -5.941 6.138 -2.554) 8.916 3.387 ( -6.938 1.878 0.631) 7.215 3.683 ( -3.749 8.662 1.042) 9.496 3.881 ( 0.495 2.952 1.875) 3.532 3.933 ( 1.660 1.362 -3.381) 4.006 5.534 ( 9.246 2.947 1.285) 9.789 5.576 ( 15.429 -4.525 2.750) 16.312 10.568 ( 1.440 -4.306 -0.017) 4.540 10.927 ( 20.821 -25.806 0.034) 33.158 11.915 ( -33.572 -8.368 2.508) 34.690 12.754 ( -19.866 -24.055 -0.084) 31.198 14.033 ( 17.815 25.464 -5.527) 31.564 14.715 ( -3.454 16.087 -0.256) 16.456 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 22.814 7.451 -4.977) 24.510 2.507 ( -3.437 -1.104 -0.677) 3.673 2.691 ( 6.753 -3.229 2.808) 7.994 2.756 ( 2.168 1.308 0.311) 2.551 2.954 ( 0.371 4.513 -2.850) 5.350 3.000 ( 3.796 9.147 -3.424) 10.479 3.248 ( -5.058 2.090 0.342) 5.483 3.535 ( -9.784 10.828 0.172) 14.594 3.903 ( 2.600 -0.333 1.717) 3.133 3.978 ( 0.672 -0.854 -0.347) 1.140 5.736 ( 9.154 1.467 1.554) 9.400 5.811 ( 7.149 -2.883 2.393) 8.071 10.654 ( 7.462 -4.955 -0.178) 8.959 11.308 ( -24.310 -6.943 0.907) 25.298 11.379 ( 22.004 -27.018 -0.325) 34.846 12.322 ( -22.231 -26.527 -0.165) 34.611 14.316 ( 10.731 23.233 -2.846) 25.749 14.627 ( -5.274 19.257 -0.749) 19.980 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -18.523 3.930 -1.778) 19.019 2.254 ( 18.523 3.930 -1.778) 19.019 2.778 ( -2.717 -1.188 -2.173) 3.676 2.778 ( 2.717 -1.188 -2.173) 3.676 2.993 ( -5.164 4.667 0.070) 6.961 2.993 ( 5.164 4.667 0.070) 6.961 3.321 ( -10.186 7.826 -0.312) 12.849 3.321 ( 10.186 7.826 -0.312) 12.849 3.959 ( -2.243 -0.712 1.028) 2.568 3.959 ( 2.243 -0.712 1.028) 2.568 5.860 ( -2.238 -0.826 1.948) 3.079 5.860 ( 2.238 -0.826 1.948) 3.079 10.890 ( -15.849 -5.491 -0.073) 16.773 10.890 ( 15.849 -5.491 -0.073) 16.773 11.854 ( -23.346 -27.711 -0.150) 36.235 11.854 ( 23.346 -27.711 -0.150) 36.235 14.498 ( -7.410 21.463 -1.495) 22.756 14.498 ( 7.410 21.463 -1.495) 22.756 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 10.351 10.351 -4.170) 15.221 1.856 ( 13.553 13.553 7.370) 20.535 2.256 ( 5.482 5.482 -4.545) 8.987 2.298 ( 2.683 2.683 -7.241) 8.175 2.805 ( 7.837 7.837 2.306) 11.321 3.201 ( 6.226 6.226 3.876) 9.620 3.606 ( -0.803 -0.803 -0.078) 1.139 3.698 ( 0.861 0.861 0.851) 1.486 3.726 ( 1.252 1.252 -3.699) 4.101 4.477 ( 13.328 13.328 0.060) 18.849 4.692 ( 1.175 1.175 2.375) 2.899 5.418 ( 0.753 0.753 0.838) 1.355 10.059 ( -3.503 -3.503 0.659) 4.998 10.558 ( -4.052 -4.052 0.146) 5.733 12.976 ( -21.678 -21.678 12.192) 32.993 13.002 ( -19.201 -19.201 -0.334) 27.157 13.584 ( 31.529 31.529 -16.908) 47.687 14.957 ( 2.624 2.624 0.325) 3.725 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 18.646 16.410 -5.982) 25.549 2.185 ( 16.604 6.397 9.141) 20.004 2.348 ( 4.507 2.131 -2.808) 5.722 2.405 ( 8.002 1.264 -8.972) 12.088 2.942 ( 5.231 5.815 1.349) 7.937 3.260 ( -0.944 3.775 2.872) 4.836 3.567 ( -3.499 4.283 1.049) 5.629 3.732 ( 2.430 0.917 1.430) 2.965 3.795 ( 5.388 0.601 -4.282) 6.908 4.384 ( -11.615 19.924 0.345) 23.065 5.048 ( 22.193 -8.282 1.879) 23.762 5.477 ( 5.237 4.921 1.068) 7.265 10.111 ( 7.846 -17.314 0.534) 19.017 10.482 ( -2.874 -5.314 0.072) 6.042 12.336 ( -33.956 -19.642 4.186) 39.450 12.618 ( -20.451 -27.593 0.216) 34.346 14.194 ( 25.053 30.397 -8.332) 40.262 15.024 ( 3.199 11.734 0.067) 12.162 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 21.072 16.689 -5.254) 27.389 2.438 ( 6.081 0.272 0.601) 6.117 2.456 ( 8.186 -1.349 2.399) 8.636 2.649 ( 13.775 4.906 -3.226) 14.974 3.016 ( 2.320 4.959 1.414) 5.654 3.203 ( -3.037 4.923 -1.387) 5.948 3.452 ( -7.550 5.049 0.492) 9.096 3.797 ( 3.637 2.446 2.255) 4.929 3.903 ( 4.302 -0.584 -2.132) 4.837 4.118 ( -13.854 14.484 -0.197) 20.043 5.462 ( 17.497 -5.655 1.953) 18.491 5.624 ( 8.436 5.756 1.244) 10.288 10.335 ( 11.714 -25.074 0.164) 27.676 10.477 ( 4.592 -8.534 0.053) 9.691 11.667 ( -30.486 -15.592 1.894) 34.295 12.173 ( -22.967 -30.893 -0.098) 38.495 14.598 ( 15.023 27.207 -4.896) 31.463 15.067 ( 0.785 16.951 -0.290) 16.972 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 18.807 13.102 -2.675) 23.076 2.495 ( -0.906 -0.024 -0.088) 0.910 2.637 ( 8.649 -1.608 0.838) 8.837 2.817 ( 1.602 4.917 -0.130) 5.173 3.054 ( 0.828 4.982 -1.464) 5.258 3.220 ( 2.377 11.579 -1.892) 11.971 3.294 ( -2.473 2.009 0.392) 3.211 3.802 ( -11.777 13.787 0.646) 18.144 3.896 ( 0.825 -0.336 0.999) 1.339 3.958 ( 0.818 -0.983 -0.526) 1.383 5.742 ( 9.585 -3.160 1.867) 10.264 5.784 ( 6.296 3.304 1.427) 7.252 10.495 ( 7.667 -11.797 -0.142) 14.070 10.762 ( 19.669 -28.562 0.099) 34.679 11.115 ( -23.259 -12.429 0.593) 26.378 11.690 ( -24.019 -33.102 -0.135) 40.898 14.835 ( 8.794 25.247 -2.920) 26.894 15.052 ( -2.282 20.575 -0.861) 20.719 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -12.007 5.928 0.560) 13.403 2.361 ( 12.007 5.928 0.560) 13.403 2.783 ( -4.662 2.382 -2.584) 5.838 2.783 ( 4.662 2.382 -2.584) 5.838 3.099 ( -5.240 5.271 -0.241) 7.436 3.099 ( 5.240 5.271 -0.241) 7.436 3.515 ( -14.295 9.959 -0.166) 17.423 3.515 ( 14.295 9.959 -0.166) 17.423 3.945 ( -1.937 -0.361 0.717) 2.097 3.945 ( 1.937 -0.361 0.717) 2.097 5.847 ( -0.735 -0.129 1.660) 1.820 5.847 ( 0.735 -0.129 1.660) 1.820 10.723 ( -15.013 -10.871 0.031) 18.535 10.723 ( 15.013 -10.871 0.031) 18.535 11.205 ( -23.074 -33.036 -0.079) 40.296 11.205 ( 23.074 -33.036 -0.079) 40.296 14.975 ( -5.195 23.253 -1.691) 23.886 14.975 ( 5.195 23.253 -1.691) 23.886 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 20.460 20.460 -4.998) 29.363 2.317 ( 5.423 5.423 6.699) 10.183 2.397 ( 2.859 2.859 -1.607) 4.352 2.533 ( 11.607 11.607 -6.454) 17.638 3.044 ( 3.917 3.917 1.958) 5.875 3.277 ( -1.234 -1.234 0.483) 1.810 3.665 ( 2.411 2.411 4.297) 5.485 3.741 ( 1.175 1.175 0.113) 1.665 3.821 ( 2.367 2.367 -5.069) 6.074 4.604 ( -5.120 -5.120 2.138) 7.550 5.042 ( 13.679 13.679 0.157) 19.346 5.605 ( 7.352 7.352 1.123) 10.457 9.877 ( -5.416 -5.416 0.495) 7.675 10.379 ( -4.262 -4.262 0.023) 6.027 11.849 ( -27.119 -27.119 2.740) 38.450 12.066 ( -25.920 -25.920 -0.239) 36.658 14.733 ( 21.857 21.857 -5.936) 31.475 15.237 ( 8.802 8.802 -0.103) 12.449 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 19.085 20.378 -2.996) 28.080 2.434 ( 6.780 -0.256 2.304) 7.165 2.465 ( 3.738 1.978 -1.219) 4.402 2.808 ( 12.851 10.217 -1.431) 16.480 3.103 ( 2.381 3.419 2.632) 4.928 3.252 ( -0.143 0.458 -1.834) 1.895 3.594 ( -6.989 7.983 0.889) 10.648 3.822 ( 4.389 -0.246 2.622) 5.119 3.884 ( 3.344 -0.696 -3.612) 4.971 4.357 ( -15.181 6.000 1.293) 16.375 5.406 ( 17.797 1.923 0.686) 17.914 5.759 ( 7.067 7.069 1.223) 10.070 9.882 ( 5.585 -17.142 0.191) 18.029 10.327 ( -0.328 -6.790 0.013) 6.798 11.292 ( -26.078 -20.682 1.423) 33.314 11.543 ( -25.521 -29.899 -0.132) 39.310 15.090 ( 13.382 20.385 -4.208) 24.745 15.376 ( 4.692 12.899 -0.476) 13.734 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 10.518 12.590 1.057) 16.440 2.502 ( 0.467 0.583 1.202) 1.415 2.653 ( 13.314 4.416 -2.533) 14.255 2.958 ( 1.578 8.629 0.504) 8.787 3.149 ( 1.256 4.143 -0.990) 4.441 3.320 ( 2.422 0.619 0.179) 2.507 3.451 ( -0.846 10.657 -0.933) 10.731 3.887 ( 0.717 -0.403 0.687) 1.071 3.936 ( 1.327 -1.096 -0.643) 1.838 4.044 ( -13.681 8.412 0.950) 16.089 5.711 ( 11.522 0.776 1.035) 11.595 5.869 ( 3.139 4.794 1.281) 5.871 10.087 ( 13.965 -23.303 -0.036) 27.167 10.383 ( 6.264 -11.761 0.061) 13.325 10.810 ( -20.961 -17.214 0.644) 27.131 11.032 ( -23.958 -30.192 -0.105) 38.542 15.297 ( 7.374 19.473 -2.928) 21.027 15.429 ( 0.615 15.960 -1.093) 16.009 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -4.332 3.581 2.286) 6.068 2.463 ( 4.332 3.581 2.286) 6.068 2.900 ( -8.149 9.193 -2.374) 12.512 2.900 ( 8.149 9.193 -2.374) 12.512 3.199 ( -5.554 4.376 -0.385) 7.082 3.199 ( 5.554 4.376 -0.385) 7.082 3.682 ( -15.067 5.675 -0.364) 16.104 3.682 ( 15.067 5.675 -0.364) 16.104 3.955 ( -0.874 1.350 0.741) 1.770 3.955 ( 0.874 1.350 0.741) 1.770 5.867 ( -3.709 2.222 1.220) 4.493 5.867 ( 3.709 2.222 1.220) 4.493 10.421 ( -17.770 -20.085 0.109) 26.818 10.421 ( 17.770 -20.085 0.109) 26.818 10.607 ( -16.231 -22.544 0.022) 27.779 10.607 ( 16.231 -22.544 0.022) 27.779 15.403 ( -3.160 18.131 -1.917) 18.504 15.403 ( 3.160 18.131 -1.917) 18.504 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 14.312 14.312 3.507) 20.542 2.447 ( 2.259 2.259 1.520) 3.538 2.535 ( 7.789 7.789 -5.643) 12.376 3.042 ( 11.392 11.392 -0.867) 16.134 3.155 ( 2.139 2.139 4.219) 5.192 3.254 ( 0.451 0.451 -3.110) 3.174 3.727 ( 1.016 1.016 2.376) 2.777 3.789 ( 1.116 1.116 -0.272) 1.602 3.892 ( 0.898 0.898 -2.358) 2.678 4.328 ( -7.525 -7.525 1.691) 10.775 5.554 ( 11.008 11.008 0.132) 15.568 5.893 ( 5.551 5.551 1.193) 7.940 9.662 ( -4.200 -4.200 0.021) 5.940 10.210 ( -4.340 -4.340 0.047) 6.139 10.852 ( -21.392 -21.392 1.022) 30.270 10.966 ( -26.566 -26.566 -0.108) 37.570 15.427 ( 12.821 12.821 -3.518) 18.470 15.588 ( 7.818 7.818 -0.861) 11.089 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 1.937 3.501 2.136) 4.536 2.517 ( 0.960 0.889 2.619) 2.927 2.866 ( 17.502 15.132 -3.529) 23.404 3.148 ( 0.780 8.693 2.055) 8.966 3.225 ( 1.561 3.741 -1.758) 4.418 3.329 ( 5.842 0.806 -0.293) 5.905 3.649 ( -2.698 8.645 0.017) 9.056 3.871 ( 0.726 -1.514 0.892) 1.901 3.904 ( 1.878 -2.083 -1.600) 3.229 4.127 ( -10.273 -0.171 1.529) 10.387 5.782 ( 10.023 5.771 0.393) 11.572 5.967 ( 1.291 4.336 1.054) 4.645 9.708 ( 8.469 -12.676 -0.079) 15.244 10.167 ( 0.593 -9.519 0.140) 9.538 10.420 ( -22.535 -20.393 0.346) 30.394 10.495 ( -17.006 -21.788 0.235) 27.640 15.624 ( 6.672 12.494 -2.828) 14.443 15.697 ( 2.892 10.153 -1.434) 10.654 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( -1.197 1.556 2.210) 2.956 2.512 ( 1.197 1.556 2.210) 2.956 3.125 ( -5.243 11.230 -0.336) 12.398 3.125 ( 5.243 11.230 -0.336) 12.398 3.284 ( -6.385 4.528 -1.072) 7.900 3.284 ( 6.385 4.528 -1.072) 7.900 3.751 ( -9.566 1.844 -0.634) 9.763 3.751 ( 9.566 1.844 -0.634) 9.763 3.979 ( -4.318 0.262 1.011) 4.443 3.979 ( 4.318 0.262 1.011) 4.443 5.934 ( -4.585 4.058 0.767) 6.171 5.934 ( 4.585 4.058 0.767) 6.171 9.988 ( -18.283 -18.557 -0.009) 26.050 9.988 ( 18.283 -18.557 -0.009) 26.050 10.249 ( -7.726 -15.108 0.273) 16.971 10.249 ( 7.726 -15.108 0.273) 16.971 15.708 ( -1.735 11.701 -2.120) 12.018 15.708 ( 1.735 11.701 -2.120) 12.018 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 1.180 1.180 1.413) 2.187 2.534 ( 0.545 0.545 2.470) 2.587 3.178 ( 13.197 13.197 -0.350) 18.666 3.245 ( 2.041 2.041 2.135) 3.590 3.295 ( 2.275 2.275 -2.682) 4.189 3.409 ( 6.257 6.257 -0.743) 8.880 3.790 ( 1.769 1.769 2.279) 3.384 3.828 ( 0.735 0.735 -0.376) 1.106 3.857 ( -2.156 -2.156 -2.261) 3.796 4.064 ( -5.073 -5.073 1.550) 7.340 5.914 ( 6.320 6.320 0.262) 8.942 6.029 ( 1.371 1.371 0.765) 2.084 9.585 ( 0.574 0.574 -0.124) 0.821 10.010 ( -5.295 -5.295 0.292) 7.494 10.026 ( -17.664 -17.664 -0.190) 24.982 10.134 ( -13.033 -13.033 0.701) 18.445 15.813 ( 6.237 6.237 -2.605) 9.197 15.846 ( 4.529 4.529 -1.847) 6.665 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( -0.449 0.729 1.771) 1.967 2.535 ( 0.449 0.729 1.771) 1.967 3.269 ( -0.388 2.849 1.209) 3.119 3.269 ( 0.388 2.849 1.209) 3.119 3.432 ( -5.878 8.869 -1.559) 10.754 3.432 ( 5.878 8.869 -1.559) 10.754 3.784 ( -2.426 1.940 -0.405) 3.133 3.784 ( 2.426 1.940 -0.405) 3.133 3.947 ( -6.036 -3.431 0.901) 7.001 3.947 ( 6.036 -3.431 0.901) 7.001 6.013 ( -2.955 3.154 0.460) 4.347 6.013 ( 2.955 3.154 0.460) 4.347 9.717 ( -11.646 -7.922 -0.143) 14.086 9.717 ( 11.646 -7.922 -0.143) 14.086 9.977 ( -2.570 -10.771 0.489) 11.084 9.977 ( 2.570 -10.771 0.489) 11.084 15.884 ( -0.767 5.606 -2.263) 6.094 15.884 ( 0.767 5.606 -2.263) 6.094 ======================= 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 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 0.000 0.000 1.574) 1.574 2.542 ( 0.000 0.000 1.574) 1.574 3.294 ( -0.000 -0.000 1.007) 1.007 3.294 ( 0.000 0.000 1.007) 1.007 3.538 ( 0.000 0.000 -1.034) 1.034 3.538 ( 0.000 0.000 -1.034) 1.034 3.844 ( 0.000 0.000 -0.343) 0.343 3.844 ( 0.000 0.000 -0.343) 0.343 3.863 ( -0.000 -0.000 0.946) 0.946 3.863 ( 0.000 0.000 0.946) 0.946 6.048 ( 0.000 0.000 0.357) 0.357 6.048 ( 0.000 0.000 0.357) 0.357 9.644 ( 0.000 0.000 -0.287) 0.287 9.644 ( 0.000 0.000 -0.287) 0.287 9.855 ( 0.000 0.000 0.660) 0.660 9.855 ( 0.000 0.000 0.660) 0.660 15.941 ( 0.000 0.000 -2.315) 2.315 15.941 ( 0.000 0.000 -2.315) 2.315 =================== 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 10.0 731.396 731.396 326.802 -0.000 -0.000 0.000 3/18144 20.0 177.370 177.370 57.745 -0.000 -0.000 0.000 3/18144 30.0 75.749 75.749 23.884 -0.000 -0.000 0.000 3/18144 40.0 48.291 48.291 14.995 -0.000 -0.000 0.000 3/18144 50.0 36.220 36.220 11.084 0.000 -0.000 0.000 3/18144 60.0 29.372 29.372 8.860 0.000 0.000 0.000 3/18144 70.0 24.920 24.920 7.413 0.000 0.000 0.000 3/18144 80.0 21.771 21.771 6.388 0.000 0.000 0.000 3/18144 90.0 19.412 19.412 5.622 0.000 0.000 0.000 3/18144 100.0 17.567 17.567 5.025 0.000 0.000 0.000 3/18144 110.0 16.076 16.076 4.546 0.000 0.000 0.000 3/18144 120.0 14.840 14.840 4.153 0.000 0.000 0.000 3/18144 130.0 13.796 13.796 3.825 0.000 0.000 0.000 3/18144 140.0 12.898 12.898 3.546 0.000 0.000 0.000 3/18144 150.0 12.116 12.116 3.306 0.000 0.000 0.000 3/18144 160.0 11.427 11.427 3.097 0.000 0.000 0.000 3/18144 170.0 10.816 10.816 2.913 0.000 0.000 0.000 3/18144 180.0 10.268 10.268 2.751 0.000 0.000 0.000 3/18144 190.0 9.775 9.775 2.606 0.000 0.000 0.000 3/18144 200.0 9.327 9.327 2.476 0.000 0.000 0.000 3/18144 210.0 8.919 8.919 2.359 0.000 0.000 0.000 3/18144 220.0 8.546 8.546 2.252 0.000 0.000 0.000 3/18144 230.0 8.202 8.202 2.155 0.000 0.000 0.000 3/18144 240.0 7.885 7.885 2.066 0.000 0.000 0.000 3/18144 250.0 7.592 7.592 1.984 0.000 0.000 0.000 3/18144 260.0 7.320 7.320 1.908 0.000 0.000 0.000 3/18144 270.0 7.066 7.066 1.838 0.000 0.000 0.000 3/18144 280.0 6.829 6.829 1.773 0.000 0.000 0.000 3/18144 290.0 6.608 6.608 1.713 0.000 0.000 0.000 3/18144 300.0 6.400 6.400 1.656 0.000 0.000 0.000 3/18144 310.0 6.205 6.205 1.604 0.000 0.000 0.000 3/18144 320.0 6.021 6.021 1.554 0.000 0.000 0.000 3/18144 330.0 5.848 5.848 1.507 0.000 0.000 0.000 3/18144 340.0 5.684 5.684 1.464 0.000 0.000 0.000 3/18144 350.0 5.529 5.529 1.422 0.000 0.000 0.000 3/18144 360.0 5.383 5.383 1.383 0.000 0.000 0.000 3/18144 370.0 5.243 5.243 1.346 0.000 0.000 0.000 3/18144 380.0 5.111 5.111 1.311 0.000 0.000 0.000 3/18144 390.0 4.985 4.985 1.278 0.000 0.000 0.000 3/18144 400.0 4.865 4.865 1.246 0.000 0.000 0.000 3/18144 410.0 4.751 4.751 1.216 0.000 0.000 0.000 3/18144 420.0 4.642 4.642 1.187 0.000 0.000 0.000 3/18144 430.0 4.538 4.538 1.160 0.000 0.000 0.000 3/18144 440.0 4.438 4.438 1.134 0.000 0.000 0.000 3/18144 450.0 4.343 4.343 1.109 0.000 0.000 0.000 3/18144 460.0 4.251 4.251 1.085 0.000 0.000 0.000 3/18144 470.0 4.163 4.163 1.062 0.000 0.000 0.000 3/18144 480.0 4.079 4.079 1.040 0.000 0.000 0.000 3/18144 490.0 3.998 3.998 1.019 0.000 0.000 0.000 3/18144 500.0 3.920 3.920 0.999 0.000 0.000 0.000 3/18144 510.0 3.846 3.846 0.980 0.000 0.000 0.000 3/18144 520.0 3.773 3.773 0.961 0.000 0.000 0.000 3/18144 530.0 3.704 3.704 0.943 0.000 0.000 0.000 3/18144 540.0 3.637 3.637 0.926 0.000 0.000 0.000 3/18144 550.0 3.573 3.573 0.909 0.000 0.000 0.000 3/18144 560.0 3.510 3.510 0.893 0.000 0.000 0.000 3/18144 570.0 3.450 3.450 0.877 0.000 0.000 0.000 3/18144 580.0 3.392 3.392 0.862 0.000 0.000 0.000 3/18144 590.0 3.335 3.335 0.848 0.000 0.000 0.000 3/18144 600.0 3.281 3.281 0.834 0.000 0.000 0.000 3/18144 610.0 3.228 3.228 0.820 0.000 0.000 0.000 3/18144 620.0 3.177 3.177 0.807 0.000 0.000 0.000 3/18144 630.0 3.128 3.128 0.794 0.000 0.000 0.000 3/18144 640.0 3.080 3.080 0.782 0.000 0.000 0.000 3/18144 650.0 3.033 3.033 0.770 0.000 0.000 0.000 3/18144 660.0 2.988 2.988 0.758 0.000 0.000 0.000 3/18144 670.0 2.944 2.944 0.747 0.000 0.000 0.000 3/18144 680.0 2.901 2.901 0.736 0.000 0.000 0.000 3/18144 690.0 2.860 2.860 0.726 0.000 0.000 0.000 3/18144 700.0 2.820 2.820 0.715 0.000 0.000 0.000 3/18144 710.0 2.781 2.781 0.705 0.000 0.000 0.000 3/18144 720.0 2.743 2.743 0.696 0.000 0.000 0.000 3/18144 730.0 2.706 2.706 0.686 0.000 0.000 0.000 3/18144 740.0 2.670 2.670 0.677 0.000 0.000 0.000 3/18144 750.0 2.635 2.635 0.668 0.000 0.000 0.000 3/18144 760.0 2.600 2.600 0.659 0.000 0.000 0.000 3/18144 770.0 2.567 2.567 0.651 0.000 0.000 0.000 3/18144 780.0 2.535 2.535 0.642 0.000 0.000 0.000 3/18144 790.0 2.503 2.503 0.634 0.000 0.000 0.000 3/18144 800.0 2.472 2.472 0.626 0.000 0.000 0.000 3/18144 810.0 2.442 2.442 0.619 0.000 0.000 0.000 3/18144 820.0 2.412 2.412 0.611 0.000 0.000 0.000 3/18144 830.0 2.384 2.384 0.604 0.000 0.000 0.000 3/18144 840.0 2.356 2.356 0.597 0.000 0.000 0.000 3/18144 850.0 2.328 2.328 0.590 0.000 0.000 0.000 3/18144 860.0 2.301 2.301 0.583 0.000 0.000 0.000 3/18144 870.0 2.275 2.275 0.576 0.000 0.000 0.000 3/18144 880.0 2.250 2.250 0.570 0.000 0.000 0.000 3/18144 890.0 2.225 2.225 0.563 0.000 0.000 0.000 3/18144 900.0 2.200 2.200 0.557 0.000 0.000 0.000 3/18144 910.0 2.176 2.176 0.551 0.000 0.000 0.000 3/18144 920.0 2.153 2.153 0.545 0.000 0.000 0.000 3/18144 930.0 2.130 2.130 0.539 0.000 0.000 0.000 3/18144 940.0 2.108 2.108 0.534 0.000 0.000 0.000 3/18144 950.0 2.086 2.086 0.528 0.000 0.000 0.000 3/18144 960.0 2.064 2.064 0.522 0.000 0.000 0.000 3/18144 970.0 2.043 2.043 0.517 0.000 0.000 0.000 3/18144 980.0 2.022 2.022 0.512 0.000 0.000 0.000 3/18144 990.0 2.002 2.002 0.507 0.000 0.000 0.000 3/18144 1000.0 1.982 1.982 0.502 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 2026-01-09 04:38:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|