----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.905279520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905279520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.263119430000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Br 0.00000000000000 0.50000000000000 0.66180651907850 79.904 4 Br 0.50000000000000 0.00000000000000 0.33819348092150 79.904 *5 Bi 0.50000000000000 0.00000000000000 0.84795360830555 208.980 6 Bi 0.00000000000000 0.50000000000000 0.15204639169445 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.905279520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905279520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.263119430000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 Br 0.00000000000000 0.50000000000000 0.66180651907850 79.904 > 3 4 Br 0.50000000000000 0.00000000000000 0.33819348092150 79.904 > 4 *5 Bi 0.50000000000000 0.00000000000000 0.84795360830555 208.980 > 5 6 Bi 0.00000000000000 0.50000000000000 0.15204639169445 208.980 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.715838560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.715838560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.526238859999999 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 Br 0.00000000000000 0.16666666666667 0.33090325953925 79.904 > 3 38 Br 0.33333333333333 0.16666666666667 0.33090325953925 79.904 > 3 39 Br 0.66666666666667 0.16666666666667 0.33090325953925 79.904 > 3 40 Br 0.00000000000000 0.50000000000000 0.33090325953925 79.904 > 3 41 Br 0.33333333333333 0.50000000000000 0.33090325953925 79.904 > 3 42 Br 0.66666666666667 0.50000000000000 0.33090325953925 79.904 > 3 43 Br 0.00000000000000 0.83333333333333 0.33090325953925 79.904 > 3 44 Br 0.33333333333333 0.83333333333333 0.33090325953925 79.904 > 3 45 Br 0.66666666666667 0.83333333333333 0.33090325953925 79.904 > 3 46 Br 0.00000000000000 0.16666666666667 0.83090325953925 79.904 > 3 47 Br 0.33333333333333 0.16666666666667 0.83090325953925 79.904 > 3 48 Br 0.66666666666667 0.16666666666667 0.83090325953925 79.904 > 3 49 Br 0.00000000000000 0.50000000000000 0.83090325953925 79.904 > 3 50 Br 0.33333333333333 0.50000000000000 0.83090325953925 79.904 > 3 51 Br 0.66666666666667 0.50000000000000 0.83090325953925 79.904 > 3 52 Br 0.00000000000000 0.83333333333333 0.83090325953925 79.904 > 3 53 Br 0.33333333333333 0.83333333333333 0.83090325953925 79.904 > 3 54 Br 0.66666666666667 0.83333333333333 0.83090325953925 79.904 > 3 55 Br 0.16666666666667 0.00000000000000 0.16909674046075 79.904 > 4 56 Br 0.50000000000000 0.00000000000000 0.16909674046075 79.904 > 4 57 Br 0.83333333333333 0.00000000000000 0.16909674046075 79.904 > 4 58 Br 0.16666666666667 0.33333333333333 0.16909674046075 79.904 > 4 59 Br 0.50000000000000 0.33333333333333 0.16909674046075 79.904 > 4 60 Br 0.83333333333333 0.33333333333333 0.16909674046075 79.904 > 4 61 Br 0.16666666666667 0.66666666666667 0.16909674046075 79.904 > 4 62 Br 0.50000000000000 0.66666666666667 0.16909674046075 79.904 > 4 63 Br 0.83333333333333 0.66666666666667 0.16909674046075 79.904 > 4 64 Br 0.16666666666667 0.00000000000000 0.66909674046075 79.904 > 4 65 Br 0.50000000000000 0.00000000000000 0.66909674046075 79.904 > 4 66 Br 0.83333333333333 0.00000000000000 0.66909674046075 79.904 > 4 67 Br 0.16666666666667 0.33333333333333 0.66909674046075 79.904 > 4 68 Br 0.50000000000000 0.33333333333333 0.66909674046075 79.904 > 4 69 Br 0.83333333333333 0.33333333333333 0.66909674046075 79.904 > 4 70 Br 0.16666666666667 0.66666666666667 0.66909674046075 79.904 > 4 71 Br 0.50000000000000 0.66666666666667 0.66909674046075 79.904 > 4 72 Br 0.83333333333333 0.66666666666667 0.66909674046075 79.904 > 4 *73 Bi 0.16666666666667 0.00000000000000 0.42397680415277 208.980 > 5 74 Bi 0.50000000000000 0.00000000000000 0.42397680415277 208.980 > 5 75 Bi 0.83333333333333 0.00000000000000 0.42397680415277 208.980 > 5 76 Bi 0.16666666666667 0.33333333333333 0.42397680415277 208.980 > 5 77 Bi 0.50000000000000 0.33333333333333 0.42397680415277 208.980 > 5 78 Bi 0.83333333333333 0.33333333333333 0.42397680415277 208.980 > 5 79 Bi 0.16666666666667 0.66666666666667 0.42397680415277 208.980 > 5 80 Bi 0.50000000000000 0.66666666666667 0.42397680415277 208.980 > 5 81 Bi 0.83333333333333 0.66666666666667 0.42397680415277 208.980 > 5 82 Bi 0.16666666666667 0.00000000000000 0.92397680415277 208.980 > 5 83 Bi 0.50000000000000 0.00000000000000 0.92397680415277 208.980 > 5 84 Bi 0.83333333333333 0.00000000000000 0.92397680415277 208.980 > 5 85 Bi 0.16666666666667 0.33333333333333 0.92397680415277 208.980 > 5 86 Bi 0.50000000000000 0.33333333333333 0.92397680415277 208.980 > 5 87 Bi 0.83333333333333 0.33333333333333 0.92397680415277 208.980 > 5 88 Bi 0.16666666666667 0.66666666666667 0.92397680415277 208.980 > 5 89 Bi 0.50000000000000 0.66666666666667 0.92397680415277 208.980 > 5 90 Bi 0.83333333333333 0.66666666666667 0.92397680415277 208.980 > 5 91 Bi 0.00000000000000 0.16666666666667 0.07602319584723 208.980 > 6 92 Bi 0.33333333333333 0.16666666666667 0.07602319584723 208.980 > 6 93 Bi 0.66666666666667 0.16666666666667 0.07602319584723 208.980 > 6 94 Bi 0.00000000000000 0.50000000000000 0.07602319584723 208.980 > 6 95 Bi 0.33333333333333 0.50000000000000 0.07602319584723 208.980 > 6 96 Bi 0.66666666666667 0.50000000000000 0.07602319584723 208.980 > 6 97 Bi 0.00000000000000 0.83333333333333 0.07602319584723 208.980 > 6 98 Bi 0.33333333333333 0.83333333333333 0.07602319584723 208.980 > 6 99 Bi 0.66666666666667 0.83333333333333 0.07602319584723 208.980 > 6 100 Bi 0.00000000000000 0.16666666666667 0.57602319584723 208.980 > 6 101 Bi 0.33333333333333 0.16666666666667 0.57602319584723 208.980 > 6 102 Bi 0.66666666666667 0.16666666666667 0.57602319584723 208.980 > 6 103 Bi 0.00000000000000 0.50000000000000 0.57602319584723 208.980 > 6 104 Bi 0.33333333333333 0.50000000000000 0.57602319584723 208.980 > 6 105 Bi 0.66666666666667 0.50000000000000 0.57602319584723 208.980 > 6 106 Bi 0.00000000000000 0.83333333333333 0.57602319584723 208.980 > 6 107 Bi 0.33333333333333 0.83333333333333 0.57602319584723 208.980 > 6 108 Bi 0.66666666666667 0.83333333333333 0.57602319584723 208.980 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4339937 0.0000000 0.0000000 0.0000000 7.4339937 0.0000000 0.0000000 0.0000000 5.2263277 -------------------------- Born effective charges -------------------------- 1 O -3.5165258 0.0000000 0.0000000 0.0000000 -3.5165258 0.0000000 0.0000000 0.0000000 -2.0960988 2 O -3.5165258 0.0000000 0.0000000 0.0000000 -3.5165258 0.0000000 0.0000000 0.0000000 -2.0960988 3 Br -2.1731110 0.0000000 0.0000000 0.0000000 -2.1731110 0.0000000 0.0000000 0.0000000 -1.0908829 4 Br -2.1731110 0.0000000 0.0000000 0.0000000 -2.1731110 0.0000000 0.0000000 0.0000000 -1.0908829 5 Bi 5.6896368 0.0000000 0.0000000 0.0000000 5.6896368 0.0000000 0.0000000 0.0000000 3.1869817 6 Bi 5.6896368 0.0000000 0.0000000 0.0000000 5.6896368 0.0000000 0.0000000 0.0000000 3.1869817 ---------------------------------------------------------------------------- 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: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.213 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:18:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.905279520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905279520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.263119430000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Br 0.00000000000000 0.50000000000000 0.66180651907850 79.904 4 Br 0.50000000000000 0.00000000000000 0.33819348092150 79.904 5 Bi 0.50000000000000 0.00000000000000 0.84795360830555 208.980 6 Bi 0.00000000000000 0.50000000000000 0.15204639169445 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.715838560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.715838560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.526238859999999 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 Br 0.00000000000000 0.16666666666667 0.33090325953925 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.33090325953925 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.33090325953925 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.33090325953925 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.33090325953925 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.33090325953925 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.33090325953925 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.33090325953925 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.33090325953925 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.83090325953925 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.83090325953925 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.83090325953925 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.83090325953925 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.83090325953925 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.83090325953925 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.83090325953925 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.83090325953925 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.83090325953925 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.16909674046075 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.16909674046075 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.16909674046075 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.16909674046075 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.16909674046075 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.16909674046075 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.16909674046075 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.16909674046075 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.16909674046075 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.66909674046075 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.66909674046075 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.66909674046075 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.66909674046075 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.66909674046075 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.66909674046075 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.66909674046075 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.66909674046075 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.66909674046075 79.904 > 55 73 Bi 0.16666666666667 0.00000000000000 0.42397680415277 208.980 > 73 74 Bi 0.50000000000000 0.00000000000000 0.42397680415277 208.980 > 73 75 Bi 0.83333333333333 0.00000000000000 0.42397680415277 208.980 > 73 76 Bi 0.16666666666667 0.33333333333333 0.42397680415277 208.980 > 73 77 Bi 0.50000000000000 0.33333333333333 0.42397680415277 208.980 > 73 78 Bi 0.83333333333333 0.33333333333333 0.42397680415277 208.980 > 73 79 Bi 0.16666666666667 0.66666666666667 0.42397680415277 208.980 > 73 80 Bi 0.50000000000000 0.66666666666667 0.42397680415277 208.980 > 73 81 Bi 0.83333333333333 0.66666666666667 0.42397680415277 208.980 > 73 82 Bi 0.16666666666667 0.00000000000000 0.92397680415277 208.980 > 73 83 Bi 0.50000000000000 0.00000000000000 0.92397680415277 208.980 > 73 84 Bi 0.83333333333333 0.00000000000000 0.92397680415277 208.980 > 73 85 Bi 0.16666666666667 0.33333333333333 0.92397680415277 208.980 > 73 86 Bi 0.50000000000000 0.33333333333333 0.92397680415277 208.980 > 73 87 Bi 0.83333333333333 0.33333333333333 0.92397680415277 208.980 > 73 88 Bi 0.16666666666667 0.66666666666667 0.92397680415277 208.980 > 73 89 Bi 0.50000000000000 0.66666666666667 0.92397680415277 208.980 > 73 90 Bi 0.83333333333333 0.66666666666667 0.92397680415277 208.980 > 73 91 Bi 0.00000000000000 0.16666666666667 0.07602319584723 208.980 > 91 92 Bi 0.33333333333333 0.16666666666667 0.07602319584723 208.980 > 91 93 Bi 0.66666666666667 0.16666666666667 0.07602319584723 208.980 > 91 94 Bi 0.00000000000000 0.50000000000000 0.07602319584723 208.980 > 91 95 Bi 0.33333333333333 0.50000000000000 0.07602319584723 208.980 > 91 96 Bi 0.66666666666667 0.50000000000000 0.07602319584723 208.980 > 91 97 Bi 0.00000000000000 0.83333333333333 0.07602319584723 208.980 > 91 98 Bi 0.33333333333333 0.83333333333333 0.07602319584723 208.980 > 91 99 Bi 0.66666666666667 0.83333333333333 0.07602319584723 208.980 > 91 100 Bi 0.00000000000000 0.16666666666667 0.57602319584723 208.980 > 91 101 Bi 0.33333333333333 0.16666666666667 0.57602319584723 208.980 > 91 102 Bi 0.66666666666667 0.16666666666667 0.57602319584723 208.980 > 91 103 Bi 0.00000000000000 0.50000000000000 0.57602319584723 208.980 > 91 104 Bi 0.33333333333333 0.50000000000000 0.57602319584723 208.980 > 91 105 Bi 0.66666666666667 0.50000000000000 0.57602319584723 208.980 > 91 106 Bi 0.00000000000000 0.83333333333333 0.57602319584723 208.980 > 91 107 Bi 0.33333333333333 0.83333333333333 0.57602319584723 208.980 > 91 108 Bi 0.66666666666667 0.83333333333333 0.57602319584723 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4339937 0.0000000 0.0000000 0.0000000 7.4339937 0.0000000 0.0000000 0.0000000 5.2263277 -------------------------- Born effective charges -------------------------- 1 O -3.5165258 0.0000000 0.0000000 0.0000000 -3.5165258 0.0000000 0.0000000 0.0000000 -2.0960988 2 O -3.5165258 0.0000000 0.0000000 0.0000000 -3.5165258 0.0000000 0.0000000 0.0000000 -2.0960988 3 Br -2.1731110 0.0000000 0.0000000 0.0000000 -2.1731110 0.0000000 0.0000000 0.0000000 -1.0908829 4 Br -2.1731110 0.0000000 0.0000000 0.0000000 -2.1731110 0.0000000 0.0000000 0.0000000 -1.0908829 5 Bi 5.6896368 0.0000000 0.0000000 0.0000000 5.6896368 0.0000000 0.0000000 0.0000000 3.1869817 6 Bi 5.6896368 0.0000000 0.0000000 0.0000000 5.6896368 0.0000000 0.0000000 0.0000000 3.1869817 ---------------------------------------------------------------------------- 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:29]------------------------- 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 3.905279520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905279520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.263119430000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Br 0.00000000000000 0.50000000000000 0.66180651907850 79.904 4 Br 0.50000000000000 0.00000000000000 0.33819348092150 79.904 5 Bi 0.50000000000000 0.00000000000000 0.84795360830555 208.980 6 Bi 0.00000000000000 0.50000000000000 0.15204639169445 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.715838560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.715838560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.526238859999999 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 Br 0.00000000000000 0.16666666666667 0.33090325953925 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.33090325953925 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.33090325953925 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.33090325953925 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.33090325953925 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.33090325953925 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.33090325953925 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.33090325953925 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.33090325953925 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.83090325953925 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.83090325953925 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.83090325953925 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.83090325953925 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.83090325953925 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.83090325953925 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.83090325953925 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.83090325953925 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.83090325953925 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.16909674046075 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.16909674046075 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.16909674046075 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.16909674046075 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.16909674046075 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.16909674046075 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.16909674046075 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.16909674046075 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.16909674046075 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.66909674046075 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.66909674046075 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.66909674046075 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.66909674046075 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.66909674046075 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.66909674046075 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.66909674046075 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.66909674046075 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.66909674046075 79.904 > 55 73 Bi 0.16666666666667 0.00000000000000 0.42397680415277 208.980 > 73 74 Bi 0.50000000000000 0.00000000000000 0.42397680415277 208.980 > 73 75 Bi 0.83333333333333 0.00000000000000 0.42397680415277 208.980 > 73 76 Bi 0.16666666666667 0.33333333333333 0.42397680415277 208.980 > 73 77 Bi 0.50000000000000 0.33333333333333 0.42397680415277 208.980 > 73 78 Bi 0.83333333333333 0.33333333333333 0.42397680415277 208.980 > 73 79 Bi 0.16666666666667 0.66666666666667 0.42397680415277 208.980 > 73 80 Bi 0.50000000000000 0.66666666666667 0.42397680415277 208.980 > 73 81 Bi 0.83333333333333 0.66666666666667 0.42397680415277 208.980 > 73 82 Bi 0.16666666666667 0.00000000000000 0.92397680415277 208.980 > 73 83 Bi 0.50000000000000 0.00000000000000 0.92397680415277 208.980 > 73 84 Bi 0.83333333333333 0.00000000000000 0.92397680415277 208.980 > 73 85 Bi 0.16666666666667 0.33333333333333 0.92397680415277 208.980 > 73 86 Bi 0.50000000000000 0.33333333333333 0.92397680415277 208.980 > 73 87 Bi 0.83333333333333 0.33333333333333 0.92397680415277 208.980 > 73 88 Bi 0.16666666666667 0.66666666666667 0.92397680415277 208.980 > 73 89 Bi 0.50000000000000 0.66666666666667 0.92397680415277 208.980 > 73 90 Bi 0.83333333333333 0.66666666666667 0.92397680415277 208.980 > 73 91 Bi 0.00000000000000 0.16666666666667 0.07602319584723 208.980 > 91 92 Bi 0.33333333333333 0.16666666666667 0.07602319584723 208.980 > 91 93 Bi 0.66666666666667 0.16666666666667 0.07602319584723 208.980 > 91 94 Bi 0.00000000000000 0.50000000000000 0.07602319584723 208.980 > 91 95 Bi 0.33333333333333 0.50000000000000 0.07602319584723 208.980 > 91 96 Bi 0.66666666666667 0.50000000000000 0.07602319584723 208.980 > 91 97 Bi 0.00000000000000 0.83333333333333 0.07602319584723 208.980 > 91 98 Bi 0.33333333333333 0.83333333333333 0.07602319584723 208.980 > 91 99 Bi 0.66666666666667 0.83333333333333 0.07602319584723 208.980 > 91 100 Bi 0.00000000000000 0.16666666666667 0.57602319584723 208.980 > 91 101 Bi 0.33333333333333 0.16666666666667 0.57602319584723 208.980 > 91 102 Bi 0.66666666666667 0.16666666666667 0.57602319584723 208.980 > 91 103 Bi 0.00000000000000 0.50000000000000 0.57602319584723 208.980 > 91 104 Bi 0.33333333333333 0.50000000000000 0.57602319584723 208.980 > 91 105 Bi 0.66666666666667 0.50000000000000 0.57602319584723 208.980 > 91 106 Bi 0.00000000000000 0.83333333333333 0.57602319584723 208.980 > 91 107 Bi 0.33333333333333 0.83333333333333 0.57602319584723 208.980 > 91 108 Bi 0.66666666666667 0.83333333333333 0.57602319584723 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4339937 0.0000000 0.0000000 0.0000000 7.4339937 0.0000000 0.0000000 0.0000000 5.2263277 -------------------------- Born effective charges -------------------------- 1 O -3.5165258 0.0000000 0.0000000 0.0000000 -3.5165258 0.0000000 0.0000000 0.0000000 -2.0960988 2 O -3.5165258 0.0000000 0.0000000 0.0000000 -3.5165258 0.0000000 0.0000000 0.0000000 -2.0960988 3 Br -2.1731110 0.0000000 0.0000000 0.0000000 -2.1731110 0.0000000 0.0000000 0.0000000 -1.0908829 4 Br -2.1731110 0.0000000 0.0000000 0.0000000 -2.1731110 0.0000000 0.0000000 0.0000000 -1.0908829 5 Bi 5.6896368 0.0000000 0.0000000 0.0000000 5.6896368 0.0000000 0.0000000 0.0000000 3.1869817 6 Bi 5.6896368 0.0000000 0.0000000 0.0000000 5.6896368 0.0000000 0.0000000 0.0000000 3.1869817 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 305, Lambda: 0.22 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: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 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 2.049 ( 0.000 0.000 -0.000) 0.000 2.049 ( -0.000 0.000 -0.000) 0.000 2.194 ( -0.000 0.000 0.000) 0.000 2.194 ( -0.000 0.000 0.000) 0.000 2.508 ( 0.000 -0.000 0.000) 0.000 2.508 ( -0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 -0.000) 0.000 3.175 ( 0.000 0.000 -0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 8.805 ( 0.000 0.000 0.000) 0.000 8.805 ( 0.000 0.000 0.000) 0.000 11.642 ( 0.000 0.000 0.000) 0.000 13.164 ( 0.000 0.000 -0.000) 0.000 13.164 ( 0.000 -0.000 0.000) 0.000 14.130 ( 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: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 14.934 0.000 0.000) 14.934 0.500 ( 24.499 0.000 0.000) 24.499 0.722 ( 36.024 0.000 0.000) 36.024 2.077 ( 2.799 0.000 0.000) 2.799 2.189 ( -0.539 0.000 0.000) 0.539 2.351 ( 13.556 0.000 0.000) 13.556 2.525 ( 1.680 0.000 0.000) 1.680 2.538 ( 3.020 0.000 0.000) 3.020 3.116 ( -5.252 0.000 0.000) 5.252 3.130 ( 3.595 0.000 0.000) 3.595 3.581 ( 4.058 0.000 0.000) 4.058 4.824 ( -7.284 0.000 0.000) 7.284 8.927 ( 12.181 0.000 0.000) 12.181 11.616 ( -2.623 0.000 0.000) 2.623 12.743 ( -0.441 0.000 0.000) 0.441 13.129 ( -3.518 0.000 0.000) 3.518 13.146 ( -2.641 0.000 0.000) 2.641 14.002 ( -11.956 0.000 0.000) 11.956 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 19.041 0.000 0.000) 19.041 0.950 ( 20.944 0.000 0.000) 20.944 1.400 ( 32.135 0.000 0.000) 32.135 2.156 ( 5.155 0.000 0.000) 5.155 2.173 ( -1.055 0.000 0.000) 1.055 2.570 ( 2.848 0.000 0.000) 2.848 2.571 ( 5.732 0.000 0.000) 5.732 2.645 ( 7.671 0.000 0.000) 7.671 2.999 ( -6.029 0.000 0.000) 6.029 3.296 ( 14.462 0.000 0.000) 14.462 3.671 ( 4.717 0.000 0.000) 4.717 4.629 ( -11.901 0.000 0.000) 11.901 9.269 ( 21.929 0.000 0.000) 21.929 11.542 ( -4.772 0.000 0.000) 4.772 12.708 ( -3.552 0.000 0.000) 3.552 12.989 ( -15.453 0.000 0.000) 15.453 13.026 ( -6.987 0.000 0.000) 6.987 13.745 ( -11.447 0.000 0.000) 11.447 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 19.432 0.000 0.000) 19.432 1.317 ( 16.202 0.000 0.000) 16.202 1.948 ( 22.175 0.000 0.000) 22.175 2.148 ( -1.556 0.000 0.000) 1.556 2.275 ( 6.758 0.000 0.000) 6.758 2.631 ( 3.133 0.000 0.000) 3.133 2.650 ( 3.106 0.000 0.000) 3.106 2.743 ( 2.708 0.000 0.000) 2.708 2.897 ( -3.755 0.000 0.000) 3.755 3.669 ( 21.394 0.000 0.000) 21.394 3.755 ( 3.133 0.000 0.000) 3.133 4.391 ( -10.836 0.000 0.000) 10.836 9.766 ( 27.804 0.000 0.000) 27.804 11.432 ( -6.189 0.000 0.000) 6.189 12.536 ( -28.394 0.000 0.000) 28.394 12.602 ( -6.745 0.000 0.000) 6.745 12.854 ( -10.433 0.000 0.000) 10.433 13.579 ( -6.824 0.000 0.000) 6.824 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 17.949 0.000 0.000) 17.949 1.589 ( 11.538 0.000 0.000) 11.538 2.112 ( -2.104 0.000 0.000) 2.104 2.229 ( 6.213 0.000 0.000) 6.213 2.415 ( 7.219 0.000 0.000) 7.219 2.687 ( 2.391 0.000 0.000) 2.391 2.700 ( 2.213 0.000 0.000) 2.213 2.789 ( 2.581 0.000 0.000) 2.581 2.866 ( 0.358 0.000 0.000) 0.358 3.721 ( -8.335 0.000 0.000) 8.335 4.076 ( 18.977 0.000 0.000) 18.977 4.298 ( 3.233 0.000 0.000) 3.233 10.338 ( 29.715 0.000 0.000) 29.715 11.305 ( -6.512 0.000 0.000) 6.512 11.963 ( -27.973 0.000 0.000) 27.973 12.473 ( -5.350 0.000 0.000) 5.350 12.614 ( -13.965 0.000 0.000) 13.965 13.419 ( -10.208 0.000 0.000) 10.208 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 15.280 0.000 0.000) 15.280 1.779 ( 7.901 0.000 0.000) 7.901 2.064 ( -2.815 0.000 0.000) 2.815 2.238 ( -3.738 0.000 0.000) 3.738 2.550 ( 6.246 0.000 0.000) 6.246 2.719 ( 0.709 0.000 0.000) 0.709 2.745 ( 2.438 0.000 0.000) 2.438 2.859 ( 4.842 0.000 0.000) 4.842 2.876 ( -0.151 0.000 0.000) 0.151 3.476 ( -14.420 0.000 0.000) 14.420 4.394 ( 12.884 0.000 0.000) 12.884 4.450 ( 9.212 0.000 0.000) 9.212 10.916 ( 28.543 0.000 0.000) 28.543 11.187 ( -5.101 0.000 0.000) 5.101 11.485 ( -19.680 0.000 0.000) 19.680 12.303 ( -17.709 0.000 0.000) 17.709 12.433 ( 2.119 0.000 0.000) 2.119 13.168 ( -15.067 0.000 0.000) 15.067 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 5.442 0.000 0.000) 5.442 1.923 ( 11.795 0.000 0.000) 11.795 1.999 ( -3.852 0.000 0.000) 3.852 2.119 ( -8.079 0.000 0.000) 8.079 2.653 ( 4.155 0.000 0.000) 4.155 2.711 ( -1.628 0.000 0.000) 1.628 2.798 ( 2.852 0.000 0.000) 2.852 2.851 ( -2.275 0.000 0.000) 2.275 2.990 ( 8.640 0.000 0.000) 8.640 3.202 ( -12.728 0.000 0.000) 12.728 4.572 ( 4.998 0.000 0.000) 4.998 4.586 ( 3.560 0.000 0.000) 3.560 11.127 ( -0.277 0.000 0.000) 0.277 11.204 ( -8.771 0.000 0.000) 8.771 11.450 ( 25.500 0.000 0.000) 25.500 11.915 ( -21.655 0.000 0.000) 21.655 12.568 ( 11.327 0.000 0.000) 11.327 12.850 ( -16.262 0.000 0.000) 16.262 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 10.894 10.894 0.000) 15.406 0.409 ( 10.806 10.806 0.000) 15.281 1.147 ( 26.912 26.912 0.000) 38.060 2.099 ( 2.529 2.529 0.000) 3.577 2.310 ( 4.701 4.701 0.000) 6.648 2.388 ( 8.998 8.998 0.000) 12.725 2.549 ( 2.351 2.351 0.000) 3.325 2.556 ( 2.025 2.025 0.000) 2.863 3.076 ( -3.821 -3.821 0.000) 5.404 3.147 ( 2.297 2.297 0.000) 3.248 3.667 ( 5.353 5.353 0.000) 7.570 4.757 ( -6.601 -6.601 0.000) 9.336 8.692 ( -5.378 -5.378 0.000) 7.606 11.603 ( -2.244 -2.244 0.000) 3.173 12.947 ( 9.202 9.202 0.000) 13.014 13.035 ( -6.804 -6.804 0.000) 9.622 13.158 ( -2.750 -2.750 0.000) 3.889 13.907 ( -8.283 -8.283 0.000) 11.714 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 17.705 6.292 0.000) 18.790 0.804 ( 23.433 -6.149 0.000) 24.226 1.664 ( 24.731 19.289 0.000) 31.364 2.174 ( 4.961 1.979 0.000) 5.341 2.319 ( -0.832 11.871 0.000) 11.900 2.577 ( 4.609 1.344 0.000) 4.801 2.596 ( 2.650 1.867 0.000) 3.242 2.680 ( 9.254 4.862 0.000) 10.453 2.982 ( -5.224 -1.887 0.000) 5.554 3.276 ( 12.608 -1.813 0.000) 12.738 3.754 ( 3.565 6.884 0.000) 7.752 4.581 ( -10.655 -4.664 0.000) 11.631 8.827 ( 16.201 -30.740 0.000) 34.748 11.530 ( -4.922 -2.465 0.000) 5.505 12.857 ( -12.333 -10.491 0.000) 16.192 12.972 ( -16.156 -8.678 0.000) 18.339 13.022 ( -0.497 22.526 0.000) 22.531 13.760 ( -4.988 2.020 0.000) 5.381 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 18.863 4.231 0.000) 19.332 1.240 ( 19.979 -5.013 0.000) 20.598 2.085 ( 16.858 11.219 0.000) 20.250 2.287 ( 6.331 1.265 0.000) 6.456 2.293 ( -1.792 12.614 0.000) 12.740 2.640 ( 2.374 0.776 0.000) 2.498 2.658 ( 3.330 1.013 0.000) 3.481 2.784 ( 2.311 4.963 0.000) 5.475 2.891 ( -3.355 -0.773 0.000) 3.443 3.631 ( 21.135 -3.866 0.000) 21.486 3.802 ( 0.474 3.951 0.000) 3.979 4.376 ( -8.496 -1.072 0.000) 8.563 9.246 ( 24.949 -41.077 0.000) 48.060 11.417 ( -6.301 -3.208 0.000) 7.070 12.446 ( -27.642 -9.059 0.000) 29.089 12.666 ( -14.667 -16.786 0.000) 22.291 12.962 ( -4.710 28.353 0.000) 28.742 13.695 ( -2.979 9.474 0.000) 9.932 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 17.594 3.148 0.000) 17.873 1.577 ( 14.186 -0.685 0.000) 14.203 2.247 ( -2.962 12.194 0.000) 12.548 2.288 ( 3.679 5.225 0.000) 6.390 2.418 ( 6.844 0.422 0.000) 6.857 2.679 ( 1.653 -0.356 0.000) 1.691 2.715 ( 2.375 1.261 0.000) 2.689 2.824 ( 2.516 3.658 0.000) 4.440 2.866 ( 0.591 -0.155 0.000) 0.611 3.715 ( -9.724 -0.647 0.000) 9.745 4.037 ( 19.125 -3.806 0.000) 19.500 4.325 ( 3.924 2.807 0.000) 4.824 9.771 ( 27.627 -45.162 0.000) 52.942 11.289 ( -6.424 -3.909 0.000) 7.520 11.888 ( -27.252 -7.592 0.000) 28.290 12.345 ( -18.150 -22.660 0.000) 29.033 12.873 ( -3.384 31.531 0.000) 31.712 13.606 ( -6.580 14.438 0.000) 15.867 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 14.804 2.271 0.000) 14.977 1.805 ( 9.253 2.510 0.000) 9.588 2.178 ( -3.964 10.563 0.000) 11.282 2.270 ( -4.233 3.134 0.000) 5.267 2.548 ( 6.109 -0.115 0.000) 6.110 2.705 ( 0.890 -0.764 0.000) 1.173 2.757 ( 2.051 0.777 0.000) 2.193 2.879 ( -0.112 -0.035 0.000) 0.117 2.894 ( 4.735 3.371 0.000) 5.813 3.470 ( -13.666 -0.468 0.000) 13.674 4.360 ( 13.235 -3.279 0.000) 13.636 4.464 ( 7.943 1.455 0.000) 8.075 10.316 ( 27.423 -45.373 0.000) 53.017 11.179 ( -4.240 -4.561 0.000) 6.228 11.418 ( -19.779 -7.045 0.000) 20.996 11.948 ( -22.053 -28.373 0.000) 35.936 12.862 ( 2.753 32.423 0.000) 32.539 13.433 ( -10.746 19.703 0.000) 22.443 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 9.696 1.010 0.000) 9.749 1.950 ( 5.416 3.626 0.000) 6.517 2.099 ( -3.267 8.888 0.000) 9.470 2.154 ( -6.949 3.848 0.000) 7.944 2.650 ( 4.090 -0.202 0.000) 4.095 2.704 ( -1.297 -0.404 0.000) 1.359 2.802 ( 2.623 0.097 0.000) 2.625 2.854 ( -2.283 -0.080 0.000) 2.284 3.018 ( 8.031 2.825 0.000) 8.513 3.214 ( -11.768 1.343 0.000) 11.844 4.547 ( 5.601 -2.358 0.000) 6.078 4.576 ( 2.563 -0.827 0.000) 2.693 10.823 ( 22.029 -36.915 0.000) 42.989 11.115 ( -11.752 -11.112 0.000) 16.173 11.169 ( 5.771 -10.072 0.000) 11.608 11.493 ( -23.171 -30.364 0.000) 38.195 12.983 ( 9.227 30.139 0.000) 31.520 13.201 ( -12.136 25.352 0.000) 28.107 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 13.691 13.691 0.000) 19.362 0.869 ( 12.591 12.591 0.000) 17.807 2.034 ( 17.138 17.138 0.000) 24.237 2.234 ( 3.982 3.982 0.000) 5.631 2.480 ( 3.550 3.550 0.000) 5.020 2.626 ( 3.287 3.287 0.000) 4.649 2.630 ( 1.516 1.516 0.000) 2.144 2.898 ( 14.089 14.089 0.000) 19.925 2.926 ( -3.494 -3.494 0.000) 4.941 3.257 ( 2.598 2.598 0.000) 3.674 3.870 ( 3.473 3.473 0.000) 4.912 4.465 ( -6.274 -6.274 0.000) 8.872 8.430 ( -7.226 -7.226 0.000) 10.219 11.440 ( -6.179 -6.179 0.000) 8.739 12.601 ( -15.559 -15.559 0.000) 22.004 12.673 ( -20.644 -20.644 0.000) 29.196 13.360 ( 10.675 10.675 0.000) 15.096 13.823 ( 3.789 3.789 0.000) 5.358 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 16.467 9.916 0.000) 19.222 1.213 ( 19.978 3.577 0.000) 20.296 2.305 ( 9.132 9.434 0.000) 13.130 2.326 ( 5.660 3.101 0.000) 6.454 2.512 ( 0.331 7.039 0.000) 7.047 2.658 ( 1.402 1.219 0.000) 1.858 2.695 ( 3.527 2.679 0.000) 4.429 2.863 ( -2.285 -2.012 0.000) 3.044 2.996 ( -2.262 17.150 0.000) 17.299 3.522 ( 21.077 -6.810 0.000) 22.150 3.857 ( -5.051 0.172 0.000) 5.054 4.377 ( -1.635 1.843 0.000) 2.463 8.510 ( 13.347 -29.009 0.000) 31.932 11.301 ( -7.640 -7.989 0.000) 11.054 12.184 ( -26.162 -17.301 0.000) 31.366 12.266 ( -19.929 -22.614 0.000) 30.143 13.466 ( 1.315 20.228 0.000) 20.271 13.884 ( 1.837 8.835 0.000) 9.024 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 15.962 7.204 0.000) 17.513 1.590 ( 17.214 2.558 0.000) 17.403 2.397 ( 0.885 4.809 0.000) 4.889 2.435 ( 5.050 1.451 0.000) 5.254 2.496 ( -2.175 10.215 0.000) 10.444 2.684 ( 1.158 1.288 0.000) 1.732 2.752 ( 1.949 2.617 0.000) 3.263 2.850 ( 0.695 -1.564 0.000) 1.712 2.946 ( -1.019 9.220 0.000) 9.276 3.690 ( -10.889 -2.022 0.000) 11.075 3.939 ( 19.834 -5.557 0.000) 20.597 4.409 ( 4.240 5.470 0.000) 6.921 8.885 ( 23.511 -40.516 0.000) 46.844 11.151 ( -7.296 -9.435 0.000) 11.927 11.663 ( -25.880 -15.290 0.000) 30.059 11.839 ( -23.287 -27.204 0.000) 35.809 13.460 ( -0.873 25.447 0.000) 25.462 13.882 ( -2.163 12.621 0.000) 12.805 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 13.298 5.068 0.000) 14.231 1.870 ( 11.177 4.028 0.000) 11.880 2.354 ( -4.070 5.002 0.000) 6.449 2.420 ( -5.290 12.232 0.000) 13.327 2.546 ( 5.829 -0.095 0.000) 5.830 2.701 ( 0.610 0.767 0.000) 0.980 2.776 ( 0.874 1.371 0.000) 1.626 2.860 ( -0.333 -2.119 0.000) 2.145 2.979 ( 4.003 4.885 0.000) 6.316 3.463 ( -11.478 -0.163 0.000) 11.479 4.278 ( 14.229 -4.495 0.000) 14.922 4.507 ( 4.739 2.911 0.000) 5.562 9.403 ( 28.574 -44.162 0.000) 52.600 11.027 ( -4.847 -10.189 0.000) 11.283 11.166 ( -25.712 -21.392 0.000) 33.447 11.384 ( -20.996 -24.323 0.000) 32.132 13.465 ( 1.840 26.696 0.000) 26.759 13.801 ( -5.799 16.612 0.000) 17.595 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 8.275 3.125 0.000) 8.846 2.024 ( 3.533 3.573 0.000) 5.025 2.275 ( -2.510 7.972 0.000) 8.357 2.310 ( -5.101 11.449 0.000) 12.534 2.649 ( 4.244 0.115 0.000) 4.246 2.702 ( -1.027 0.299 0.000) 1.070 2.796 ( 1.435 -0.469 0.000) 1.510 2.834 ( -2.024 -1.952 0.000) 2.811 3.090 ( 7.042 3.916 0.000) 8.058 3.254 ( -9.579 2.434 0.000) 9.884 4.490 ( 7.194 -3.025 0.000) 7.804 4.560 ( -0.035 -0.594 0.000) 0.595 9.996 ( 31.171 -42.423 0.000) 52.643 10.610 ( -30.477 -35.698 0.000) 46.938 10.981 ( 0.716 -10.915 0.000) 10.938 11.079 ( -9.801 -14.027 0.000) 17.112 13.539 ( 5.540 24.729 0.000) 25.342 13.669 ( -7.175 20.913 0.000) 22.110 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 13.054 13.054 0.000) 18.461 1.388 ( 13.380 13.380 0.000) 18.922 2.378 ( 3.037 3.037 0.000) 4.295 2.455 ( 4.538 4.538 0.000) 6.417 2.584 ( 1.545 1.545 0.000) 2.185 2.693 ( 2.282 2.282 0.000) 3.228 2.756 ( 3.216 3.216 0.000) 4.548 2.824 ( -1.504 -1.504 0.000) 2.126 3.294 ( -1.156 -1.156 0.000) 1.635 3.474 ( 14.411 14.411 0.000) 20.380 3.790 ( -6.435 -6.435 0.000) 9.101 4.444 ( 4.268 4.268 0.000) 6.036 8.174 ( -5.189 -5.189 0.000) 7.339 11.124 ( -9.539 -9.539 0.000) 13.490 11.777 ( -23.077 -23.077 0.000) 32.635 11.801 ( -24.808 -24.808 0.000) 35.083 13.743 ( 8.636 8.636 0.000) 12.213 14.025 ( 5.224 5.224 0.000) 7.388 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 13.245 9.878 0.000) 16.523 1.690 ( 15.875 7.732 0.000) 17.658 2.445 ( 3.834 1.244 0.000) 4.031 2.488 ( -0.610 2.555 0.000) 2.627 2.597 ( -0.061 1.425 0.000) 1.427 2.742 ( 2.416 4.008 0.000) 4.680 2.810 ( -0.170 -2.187 0.000) 2.193 2.813 ( 2.178 3.176 0.000) 3.851 3.147 ( -7.949 8.001 0.000) 11.279 3.633 ( -8.857 -3.774 0.000) 9.628 3.866 ( 19.834 0.134 0.000) 19.835 4.523 ( 3.505 5.614 0.000) 6.618 8.267 ( 13.397 -21.129 0.000) 25.018 10.941 ( -8.703 -11.428 0.000) 14.365 11.255 ( -30.087 -26.422 0.000) 40.042 11.342 ( -20.702 -22.175 0.000) 30.337 13.846 ( 2.817 14.056 0.000) 14.336 14.086 ( 1.032 7.969 0.000) 8.035 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 10.952 7.175 0.000) 13.093 1.963 ( 10.879 5.402 0.000) 12.147 2.450 ( -2.091 4.358 0.000) 4.834 2.544 ( 5.728 -0.054 0.000) 5.728 2.577 ( -2.319 2.846 0.000) 3.671 2.769 ( -0.526 5.983 0.000) 6.006 2.804 ( -0.584 -2.936 0.000) 2.993 2.817 ( -1.424 2.982 0.000) 3.305 3.067 ( 0.961 3.275 0.000) 3.413 3.457 ( -8.756 -0.773 0.000) 8.790 4.212 ( 14.922 -1.386 0.000) 14.986 4.574 ( 1.336 3.663 0.000) 3.899 8.658 ( 25.373 -30.154 0.000) 39.409 10.617 ( -34.402 -29.723 0.000) 45.464 10.794 ( -5.813 -13.094 0.000) 14.326 10.992 ( -14.438 -19.315 0.000) 24.115 13.888 ( 2.014 16.398 0.000) 16.521 14.071 ( -2.274 10.770 0.000) 11.008 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 6.354 4.793 0.000) 7.959 2.095 ( 2.071 3.869 0.000) 4.388 2.432 ( 1.111 6.901 0.000) 6.990 2.500 ( -4.869 6.475 0.000) 8.102 2.657 ( 5.044 0.801 0.000) 5.107 2.728 ( -2.516 2.923 0.000) 3.857 2.791 ( -0.438 -1.719 0.000) 1.774 2.797 ( -0.864 0.902 0.000) 1.250 3.151 ( 6.342 1.814 0.000) 6.597 3.293 ( -7.866 1.119 0.000) 7.946 4.447 ( 8.857 -0.975 0.000) 8.911 4.562 ( -2.964 0.871 0.000) 3.089 9.238 ( 32.774 -33.225 0.000) 46.669 9.920 ( -35.727 -32.436 0.000) 48.254 10.727 ( -0.620 -14.734 0.000) 14.747 10.784 ( -6.627 -16.758 0.000) 18.020 13.938 ( 3.196 15.908 0.000) 16.226 14.009 ( -3.704 13.647 0.000) 14.141 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 10.422 10.422 0.000) 14.738 1.883 ( 11.074 11.074 0.000) 15.661 2.476 ( 2.327 2.327 0.000) 3.291 2.514 ( 0.319 0.319 0.000) 0.451 2.604 ( -0.293 -0.293 0.000) 0.415 2.776 ( -1.116 -1.116 0.000) 1.579 2.823 ( 3.905 3.905 0.000) 5.522 2.868 ( 2.405 2.405 0.000) 3.402 3.173 ( -4.462 -4.462 0.000) 6.311 3.542 ( -5.437 -5.437 0.000) 7.690 3.994 ( 11.677 11.677 0.000) 16.513 4.612 ( 3.122 3.122 0.000) 4.415 8.064 ( 0.190 0.190 0.000) 0.269 10.699 ( -30.030 -30.030 0.000) 42.468 10.717 ( -10.903 -10.903 0.000) 15.419 10.918 ( -20.176 -20.176 0.000) 28.534 14.040 ( 6.400 6.400 0.000) 9.051 14.197 ( 3.451 3.451 0.000) 4.880 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 8.450 7.915 0.000) 11.577 2.082 ( 8.044 6.475 0.000) 10.326 2.513 ( -0.051 2.080 0.000) 2.081 2.555 ( 5.834 1.549 0.000) 6.036 2.590 ( -1.152 -0.385 0.000) 1.215 2.767 ( 0.164 -0.588 0.000) 0.611 2.867 ( 0.051 4.194 0.000) 4.194 2.899 ( -1.110 4.079 0.000) 4.227 3.080 ( -1.298 -2.206 0.000) 2.559 3.423 ( -6.521 -2.839 0.000) 7.113 4.247 ( 12.598 4.952 0.000) 13.536 4.640 ( -0.366 2.746 0.000) 2.770 8.249 ( 17.654 -11.061 0.000) 20.833 10.063 ( -34.361 -26.416 0.000) 43.341 10.526 ( -8.205 -13.843 0.000) 16.092 10.587 ( -12.886 -21.154 0.000) 24.769 14.127 ( 3.065 8.473 0.000) 9.010 14.230 ( 0.159 5.577 0.000) 5.580 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 4.199 5.553 0.000) 6.962 2.178 ( 1.622 4.331 0.000) 4.624 2.522 ( 1.237 2.654 0.000) 2.929 2.558 ( -2.008 0.799 0.000) 2.161 2.686 ( 6.427 2.002 0.000) 6.731 2.789 ( 2.295 1.609 0.000) 2.802 2.800 ( -5.661 3.122 0.000) 6.465 2.847 ( -2.806 4.009 0.000) 4.893 3.153 ( 6.400 -1.543 0.000) 6.583 3.289 ( -7.029 -1.611 0.000) 7.212 4.462 ( 8.938 2.507 0.000) 9.282 4.594 ( -4.457 2.217 0.000) 4.978 8.723 ( 29.549 -18.458 0.000) 34.840 9.370 ( -35.031 -22.943 0.000) 41.875 10.410 ( -3.108 -17.095 0.000) 17.375 10.418 ( -4.297 -19.902 0.000) 20.361 14.176 ( 2.159 8.671 0.000) 8.936 14.214 ( -1.553 7.468 0.000) 7.627 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 6.031 6.031 0.000) 8.529 2.195 ( 4.377 4.377 0.000) 6.190 2.552 ( 1.719 1.719 0.000) 2.431 2.580 ( -0.398 -0.398 0.000) 0.563 2.614 ( 4.863 4.863 0.000) 6.877 2.780 ( 1.833 1.833 0.000) 2.593 2.943 ( -0.237 -0.237 0.000) 0.336 2.944 ( 1.493 1.493 0.000) 2.111 3.011 ( -1.222 -1.222 0.000) 1.728 3.345 ( -4.938 -4.938 0.000) 6.983 4.383 ( 8.012 8.012 0.000) 11.331 4.670 ( 0.061 0.061 0.000) 0.086 8.219 ( 7.552 7.552 0.000) 10.681 9.552 ( -26.403 -26.403 0.000) 37.339 10.213 ( -15.129 -15.129 0.000) 21.395 10.266 ( -12.006 -12.006 0.000) 16.979 14.244 ( 3.921 3.921 0.000) 5.545 14.301 ( 1.933 1.933 0.000) 2.733 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 1.983 3.522 0.000) 4.041 2.249 ( 1.303 2.580 0.000) 2.890 2.574 ( 0.555 3.018 0.000) 3.069 2.577 ( 0.007 1.643 0.000) 1.643 2.731 ( 6.157 2.626 0.000) 6.694 2.840 ( 4.110 3.204 0.000) 5.211 2.850 ( -6.083 1.435 0.000) 6.250 2.918 ( -3.101 3.416 0.000) 4.614 3.102 ( 6.605 -3.183 0.000) 7.332 3.233 ( -6.360 -3.906 0.000) 7.464 4.534 ( 6.770 4.297 0.000) 8.018 4.637 ( -3.526 1.770 0.000) 3.945 8.515 ( 21.445 -3.017 0.000) 21.656 9.012 ( -27.617 -14.052 0.000) 30.986 10.034 ( -2.996 -17.840 0.000) 18.090 10.076 ( -6.609 -16.032 0.000) 17.341 14.297 ( 1.710 3.985 0.000) 4.337 14.316 ( -0.225 3.244 0.000) 3.252 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 0.742 0.742 0.000) 1.050 2.283 ( 0.571 0.571 0.000) 0.807 2.617 ( 1.787 1.787 0.000) 2.527 2.624 ( 1.364 1.364 0.000) 1.929 2.784 ( 2.683 2.683 0.000) 3.794 2.836 ( -2.290 -2.290 0.000) 3.238 2.917 ( 4.638 4.638 0.000) 6.560 2.986 ( 0.580 0.580 0.000) 0.821 3.053 ( 0.741 0.741 0.000) 1.048 3.140 ( -5.308 -5.308 0.000) 7.506 4.612 ( 3.253 3.253 0.000) 4.601 4.651 ( -0.563 -0.563 0.000) 0.797 8.575 ( 7.992 7.992 0.000) 11.302 8.775 ( -11.101 -11.101 0.000) 15.699 9.784 ( -5.904 -5.904 0.000) 8.349 9.819 ( -8.721 -8.721 0.000) 12.333 14.347 ( 1.289 1.289 0.000) 1.824 14.353 ( 0.667 0.667 0.000) 0.944 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 0.000 11.654) 11.654 0.261 ( -0.000 -0.000 11.654) 11.654 0.269 ( -0.000 0.000 12.307) 12.307 2.073 ( -0.000 0.000 2.333) 2.333 2.073 ( -0.000 0.000 2.333) 2.333 2.195 ( 0.000 0.000 0.032) 0.032 2.195 ( 0.000 0.000 0.032) 0.032 2.483 ( 0.000 0.000 -2.402) 2.402 2.483 ( -0.000 0.000 -2.402) 2.402 3.102 ( -0.000 0.000 -6.097) 6.097 3.726 ( 0.000 0.000 4.545) 4.545 4.896 ( 0.000 0.000 -0.230) 0.230 8.809 ( 0.000 0.000 0.373) 0.373 8.809 ( 0.000 0.000 0.373) 0.373 11.641 ( 0.000 0.000 -0.092) 0.092 13.164 ( -0.000 0.000 -0.035) 0.035 13.164 ( -0.000 0.000 -0.035) 0.035 15.537 ( -0.000 0.000 0.571) 0.571 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 7.604 0.000 5.148) 9.183 0.558 ( 21.409 0.000 4.960) 21.976 0.772 ( 32.859 0.000 4.108) 33.115 2.101 ( 2.834 0.000 2.379) 3.700 2.190 ( -0.519 0.000 0.049) 0.522 2.357 ( 13.943 0.000 0.542) 13.954 2.486 ( 3.845 0.000 -5.707) 6.882 2.500 ( 1.690 0.000 -2.403) 2.938 2.833 ( 21.247 0.000 -17.063) 27.250 3.072 ( -2.658 0.000 -3.828) 4.660 3.718 ( 1.340 0.000 7.724) 7.839 4.792 ( -7.765 0.000 -2.264) 8.089 8.931 ( 12.122 0.000 0.317) 12.126 10.946 ( 94.776 0.000 -79.652) 123.802 11.633 ( 0.554 0.000 -1.154) 1.280 13.129 ( -3.514 0.000 -0.032) 3.514 13.172 ( 0.140 0.000 0.086) 0.165 14.809 ( -49.056 0.000 25.841) 55.446 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 17.374 0.000 -2.123) 17.503 0.974 ( 19.941 0.000 2.123) 20.054 1.409 ( 30.570 0.000 0.737) 30.579 2.171 ( 0.282 0.000 0.396) 0.486 2.185 ( 3.814 0.000 2.104) 4.356 2.538 ( 3.482 0.000 -4.181) 5.441 2.546 ( 2.915 0.000 -2.349) 3.743 2.637 ( 9.511 0.000 0.558) 9.527 3.010 ( -2.592 0.000 0.514) 2.642 3.147 ( 15.458 0.000 -10.248) 18.546 3.786 ( 5.403 0.000 8.022) 9.672 4.603 ( -11.077 0.000 -2.315) 11.317 9.271 ( 21.839 0.000 0.179) 21.840 11.522 ( -3.070 0.000 -3.031) 4.314 12.089 ( 25.347 0.000 -37.483) 45.249 13.026 ( -6.984 0.000 -0.025) 6.984 13.099 ( -10.737 0.000 2.302) 10.981 13.996 ( -31.034 0.000 15.484) 34.682 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 19.380 0.000 -3.615) 19.714 1.328 ( 15.737 0.000 0.924) 15.764 1.927 ( 20.674 0.000 -1.916) 20.763 2.148 ( -1.541 0.000 0.023) 1.542 2.299 ( 6.563 0.000 2.311) 6.958 2.588 ( 1.984 0.000 -5.806) 6.136 2.609 ( 3.297 0.000 -2.137) 3.928 2.750 ( 2.931 0.000 2.916) 4.134 2.978 ( -0.357 0.000 5.375) 5.387 3.459 ( 13.530 0.000 -12.044) 18.115 3.940 ( 10.614 0.000 9.623) 14.327 4.385 ( -9.826 0.000 -0.599) 9.844 9.766 ( 27.720 0.000 0.020) 27.720 11.428 ( -5.820 0.000 -0.501) 5.841 12.312 ( -1.136 0.000 -13.879) 13.926 12.691 ( -25.846 0.000 2.508) 25.967 12.854 ( -10.436 0.000 -0.024) 10.436 13.618 ( -10.690 0.000 3.096) 11.129 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 18.616 0.000 -3.000) 18.856 1.593 ( 11.336 0.000 0.368) 11.342 2.112 ( -2.103 0.000 0.028) 2.104 2.192 ( 6.479 0.000 -3.152) 7.205 2.433 ( 6.859 0.000 1.779) 7.086 2.628 ( 2.341 0.000 -7.499) 7.856 2.669 ( 2.647 0.000 -1.727) 3.160 2.784 ( 0.882 0.000 5.193) 5.268 2.994 ( 1.461 0.000 6.962) 7.114 3.581 ( -2.472 0.000 -10.694) 10.976 4.193 ( 13.593 0.000 8.307) 15.930 4.301 ( 3.470 0.000 0.257) 3.480 10.337 ( 29.663 0.000 -0.102) 29.663 11.304 ( -6.529 0.000 -0.124) 6.530 11.961 ( -27.556 0.000 0.083) 27.556 12.423 ( -3.830 0.000 -4.677) 6.045 12.614 ( -13.980 0.000 -0.040) 13.980 13.426 ( -10.744 0.000 0.574) 10.760 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 16.271 0.000 -1.405) 16.332 1.780 ( 7.824 0.000 0.140) 7.825 2.064 ( -2.816 0.000 0.024) 2.816 2.223 ( -2.214 0.000 -1.285) 2.560 2.560 ( 5.822 0.000 1.019) 5.910 2.683 ( 3.159 0.000 -8.307) 8.887 2.707 ( 1.027 0.000 -1.166) 1.554 2.791 ( -0.054 0.000 3.252) 3.253 3.017 ( 0.958 0.000 6.140) 6.214 3.416 ( -11.613 0.000 -5.332) 12.779 4.428 ( 10.670 0.000 2.128) 10.880 4.475 ( 9.987 0.000 3.013) 10.432 10.914 ( 28.528 0.000 -0.161) 28.528 11.182 ( -5.378 0.000 -0.397) 5.392 11.475 ( -20.172 0.000 -0.907) 20.192 12.302 ( -17.734 0.000 -0.075) 17.734 12.414 ( 3.300 0.000 -1.709) 3.717 13.170 ( -15.168 0.000 0.165) 15.169 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 5.414 0.000 0.054) 5.414 1.926 ( 12.518 0.000 0.285) 12.521 1.999 ( -3.845 0.000 0.026) 3.845 2.125 ( -7.603 0.000 0.605) 7.627 2.656 ( 3.750 0.000 0.225) 3.757 2.705 ( -1.264 0.000 -0.508) 1.363 2.744 ( 2.703 0.000 -6.813) 7.330 2.782 ( -1.060 0.000 -2.186) 2.430 3.057 ( 4.018 0.000 3.992) 5.664 3.195 ( -9.795 0.000 -0.647) 9.816 4.592 ( 5.077 0.000 1.623) 5.330 4.611 ( 3.209 0.000 2.379) 3.995 11.116 ( -0.590 0.000 -0.959) 1.126 11.190 ( -8.731 0.000 -1.319) 8.830 11.448 ( 25.513 0.000 -0.160) 25.514 11.914 ( -21.682 0.000 -0.123) 21.682 12.564 ( 11.736 0.000 -0.368) 11.741 12.850 ( -16.366 0.000 0.029) 16.366 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 7.423 7.423 1.187) 10.565 0.468 ( 8.686 8.686 4.937) 13.238 1.175 ( 25.807 25.807 2.440) 36.578 2.116 ( 2.178 2.178 1.686) 3.511 2.319 ( 5.042 5.042 0.907) 7.188 2.393 ( 9.154 9.154 0.440) 12.953 2.518 ( 2.471 2.471 -3.842) 5.194 2.529 ( 2.657 2.657 -1.873) 4.199 2.962 ( 8.142 8.142 -12.739) 17.171 3.054 ( -1.218 -1.218 -2.716) 3.216 3.751 ( 2.887 2.887 5.944) 7.211 4.726 ( -6.365 -6.365 -2.493) 9.340 8.699 ( -5.247 -5.247 0.642) 7.448 11.604 ( -2.157 -2.157 0.100) 3.052 11.805 ( 50.629 50.629 -62.643) 95.135 13.033 ( -6.876 -6.876 -0.184) 9.726 13.224 ( 1.464 1.464 0.568) 2.146 14.449 ( -29.171 -29.171 23.520) 47.488 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 16.749 5.647 -3.091) 17.943 0.826 ( 22.226 -6.330 1.900) 23.188 1.669 ( 23.416 18.764 0.422) 30.009 2.187 ( 4.803 1.139 1.241) 5.090 2.329 ( -0.775 12.629 0.917) 12.686 2.563 ( 3.246 2.173 -2.462) 4.617 2.567 ( 2.770 1.901 -1.896) 3.858 2.680 ( 10.356 5.483 0.543) 11.731 2.993 ( -2.180 -1.720 0.518) 2.825 3.176 ( 13.105 2.035 -7.701) 15.336 3.820 ( 4.117 3.063 5.144) 7.266 4.560 ( -9.895 -4.201 -1.887) 10.914 8.830 ( 15.929 -30.143 0.304) 34.094 11.531 ( -4.833 -2.008 0.032) 5.234 12.471 ( 17.042 26.922 -29.410) 43.361 12.867 ( -10.035 -11.523 -0.411) 15.286 13.143 ( -12.120 -0.069 2.065) 12.295 13.927 ( -18.892 -4.978 10.713) 22.281 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 19.034 4.188 -3.756) 19.848 1.247 ( 19.601 -5.147 0.666) 20.276 2.060 ( 15.213 10.711 -2.159) 18.730 2.283 ( 1.986 6.122 0.031) 6.436 2.319 ( 2.511 7.667 1.920) 8.293 2.605 ( 1.770 1.217 -3.722) 4.298 2.630 ( 3.154 2.230 -2.035) 4.366 2.795 ( 2.213 5.254 2.764) 6.335 2.965 ( -0.065 -1.318 4.980) 5.152 3.476 ( 13.784 1.019 -10.416) 17.307 3.928 ( 7.679 -1.124 7.734) 10.956 4.372 ( -7.728 -0.887 -0.407) 7.789 9.246 ( 24.854 -40.732 -0.021) 47.716 11.420 ( -6.259 -3.022 0.218) 6.954 12.431 ( -21.695 -2.839 -1.284) 21.917 12.656 ( -12.760 -14.767 -1.049) 19.544 12.875 ( -6.835 21.941 -7.242) 24.095 13.724 ( -5.344 8.794 2.255) 10.534 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 18.321 3.281 -2.887) 18.836 1.580 ( 14.093 -0.721 0.306) 14.115 2.236 ( 0.768 8.305 -1.718) 8.515 2.261 ( 0.288 8.771 -1.461) 8.896 2.434 ( 6.569 0.421 1.433) 6.736 2.643 ( 2.215 1.159 -4.704) 5.327 2.689 ( 2.808 2.061 -2.667) 4.387 2.805 ( -0.402 2.456 4.879) 5.477 2.991 ( 2.059 -0.321 6.478) 6.804 3.582 ( -3.795 0.070 -10.199) 10.882 4.147 ( 13.675 -4.563 7.732) 16.359 4.328 ( 4.085 2.778 0.237) 4.946 9.770 ( 27.626 -44.937 -0.091) 52.750 11.291 ( -6.541 -3.850 0.161) 7.592 11.894 ( -28.030 -7.348 0.623) 28.984 12.343 ( -18.133 -22.736 -0.180) 29.081 12.818 ( -1.102 31.520 -4.960) 31.927 13.613 ( -7.001 14.505 0.656) 16.119 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 15.756 2.385 -1.279) 15.987 1.807 ( 9.209 2.562 0.206) 9.561 2.178 ( -3.928 10.495 0.015) 11.206 2.254 ( -2.761 3.092 -1.327) 4.353 2.558 ( 5.785 -0.089 0.867) 5.850 2.687 ( 1.940 0.490 -3.613) 4.130 2.736 ( 1.987 2.515 -4.341) 5.396 2.797 ( -0.282 0.688 3.151) 3.237 3.024 ( 1.280 0.490 5.701) 5.863 3.410 ( -11.238 -0.431 -5.417) 12.482 4.405 ( 11.497 -3.048 3.778) 12.479 4.474 ( 8.409 0.862 1.059) 8.520 10.315 ( 27.372 -45.190 -0.115) 52.834 11.177 ( -4.445 -4.506 -0.147) 6.331 11.409 ( -20.285 -6.890 -0.762) 21.437 11.947 ( -21.992 -28.406 -0.120) 35.925 12.839 ( 3.830 32.207 -1.986) 32.495 13.435 ( -10.937 19.743 0.218) 22.572 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 10.199 0.972 0.216) 10.247 1.952 ( 5.425 3.698 0.155) 6.567 2.100 ( -3.103 8.929 0.113) 9.454 2.159 ( -6.513 3.719 0.461) 7.514 2.654 ( 3.752 -0.047 0.271) 3.762 2.700 ( -0.886 -0.044 -0.554) 1.046 2.773 ( 1.607 2.037 -5.160) 5.776 2.793 ( -0.398 0.809 -1.513) 1.762 3.067 ( 3.969 0.996 3.116) 5.143 3.199 ( -9.292 0.617 -1.368) 9.412 4.573 ( 5.048 -2.157 2.184) 5.908 4.594 ( 2.872 -1.224 1.646) 3.529 10.817 ( 21.538 -36.394 -0.498) 42.293 11.101 ( -11.699 -10.877 -1.183) 16.018 11.166 ( 5.945 -10.352 -0.288) 11.941 11.493 ( -23.128 -30.372 0.000) 38.175 12.975 ( 9.685 29.891 -0.706) 31.429 13.199 ( -12.371 25.238 -0.131) 28.107 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 13.620 13.620 -3.832) 19.639 0.883 ( 12.115 12.115 1.292) 17.182 2.021 ( 15.841 15.841 -1.155) 22.432 2.234 ( 3.550 3.550 -0.056) 5.021 2.508 ( 4.256 4.256 2.445) 6.497 2.599 ( 1.533 1.533 -2.421) 3.250 2.625 ( 3.561 3.561 -0.068) 5.037 2.903 ( 14.206 14.206 0.496) 20.096 2.951 ( -2.118 -2.118 1.823) 3.507 3.218 ( 4.209 4.209 -3.379) 6.844 3.880 ( 2.137 2.137 0.936) 3.164 4.456 ( -5.657 -5.657 -0.879) 8.049 8.441 ( -7.162 -7.162 1.052) 10.183 11.444 ( -6.171 -6.171 0.312) 8.733 12.596 ( -15.601 -15.601 -0.418) 22.067 12.658 ( -12.714 -12.714 -1.418) 18.036 13.212 ( 9.977 9.977 -11.781) 18.381 13.879 ( 0.336 0.336 3.817) 3.846 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 16.872 10.197 -3.503) 20.023 1.220 ( 19.693 3.575 0.593) 20.024 2.264 ( 8.289 8.887 -3.269) 12.584 2.321 ( 5.137 2.109 -0.384) 5.566 2.547 ( 0.334 8.581 2.287) 8.887 2.630 ( 1.784 1.457 -1.582) 2.794 2.689 ( 2.803 3.520 -0.422) 4.519 2.923 ( -0.769 -2.146 4.629) 5.160 3.011 ( -1.448 16.433 1.560) 16.570 3.464 ( 16.467 -2.697 -5.127) 17.456 3.888 ( -0.328 -3.467 2.460) 4.263 4.376 ( -1.426 1.895 -0.062) 2.372 8.518 ( 13.105 -28.662 0.786) 31.526 11.304 ( -7.693 -8.046 0.272) 11.135 12.204 ( -25.883 -17.176 1.758) 31.113 12.266 ( -20.759 -22.779 0.182) 30.820 13.369 ( 4.446 21.788 -8.718) 23.885 13.902 ( 0.992 8.459 1.478) 8.645 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 16.678 7.498 -2.446) 18.449 1.593 ( 17.146 2.576 0.297) 17.340 2.352 ( 1.304 5.066 -3.267) 6.168 2.424 ( 4.622 2.155 -0.729) 5.152 2.527 ( -1.869 9.962 1.986) 10.328 2.670 ( 2.062 1.589 -1.521) 3.015 2.739 ( 2.332 2.648 -1.544) 3.852 2.886 ( -3.357 3.822 4.663) 6.901 2.996 ( 1.116 3.161 3.588) 4.910 3.582 ( -5.491 0.028 -8.307) 9.958 4.024 ( 14.758 -7.375 5.990) 17.552 4.411 ( 4.398 5.447 0.168) 7.003 8.890 ( 23.356 -40.272 0.423) 46.556 11.153 ( -7.411 -9.505 0.122) 12.053 11.671 ( -26.678 -15.276 0.719) 30.751 11.836 ( -23.229 -27.248 -0.327) 35.808 13.410 ( 0.850 25.829 -4.492) 26.230 13.891 ( -2.483 12.637 0.755) 12.901 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 14.083 5.198 -1.024) 15.047 1.873 ( 11.128 3.981 0.227) 11.821 2.336 ( -2.513 4.994 -1.359) 5.753 2.417 ( -4.841 11.817 -0.342) 12.775 2.562 ( 5.084 0.624 1.458) 5.326 2.706 ( 1.356 1.464 -0.955) 2.213 2.777 ( 1.404 1.260 -1.968) 2.726 2.828 ( -1.966 2.202 1.804) 3.459 3.031 ( 2.164 0.442 3.289) 3.962 3.409 ( -9.989 0.456 -5.000) 11.180 4.316 ( 13.114 -5.266 3.319) 14.516 4.514 ( 5.060 2.939 0.598) 5.882 9.405 ( 28.458 -44.037 0.197) 52.432 11.026 ( -4.993 -10.186 -0.115) 11.345 11.163 ( -25.968 -21.062 -0.329) 33.437 11.382 ( -21.012 -24.372 -0.207) 32.180 13.439 ( 2.706 26.567 -2.295) 26.803 13.804 ( -6.102 16.596 0.251) 17.684 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 8.629 3.020 0.080) 9.143 2.025 ( 3.555 3.477 0.166) 4.975 2.278 ( -2.108 7.914 0.242) 8.193 2.311 ( -4.898 11.459 0.159) 12.463 2.658 ( 4.088 0.450 0.812) 4.192 2.710 ( -1.138 1.136 0.491) 1.681 2.794 ( 0.554 0.026 -0.994) 1.138 2.806 ( -0.653 0.188 -1.308) 1.474 3.095 ( 4.827 1.825 0.362) 5.173 3.225 ( -8.246 1.974 -2.661) 8.886 4.513 ( 6.639 -3.346 2.058) 7.714 4.574 ( 0.370 -0.683 1.242) 1.465 9.995 ( 31.026 -42.296 -0.032) 52.455 10.606 ( -30.326 -35.384 -0.308) 46.602 10.977 ( 0.620 -10.819 -0.342) 10.842 11.075 ( -9.872 -14.005 -0.377) 17.139 13.526 ( 6.057 24.513 -1.121) 25.275 13.665 ( -7.555 20.782 -0.344) 22.115 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 13.505 13.505 -2.807) 19.305 1.393 ( 13.286 13.286 0.528) 18.797 2.374 ( 3.320 3.320 -0.425) 4.715 2.394 ( 4.184 4.184 -3.985) 7.134 2.644 ( 2.491 2.491 0.968) 3.654 2.666 ( 2.000 2.000 1.472) 3.188 2.758 ( 3.004 3.004 0.193) 4.253 2.878 ( -1.598 -1.598 3.940) 4.542 3.285 ( -1.001 -1.001 -0.701) 1.580 3.479 ( 14.301 14.301 0.391) 20.228 3.785 ( -6.267 -6.267 -0.513) 8.878 4.444 ( 4.328 4.328 -0.059) 6.121 8.185 ( -5.309 -5.309 0.947) 7.567 11.125 ( -9.627 -9.627 0.135) 13.615 11.794 ( -23.599 -23.599 1.542) 33.410 11.796 ( -24.767 -24.767 -0.418) 35.028 13.678 ( 10.116 10.116 -5.835) 15.451 14.037 ( 4.981 4.981 1.081) 7.126 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 13.817 10.210 -1.860) 17.281 1.694 ( 15.738 7.690 0.299) 17.519 2.433 ( 1.345 3.142 -2.269) 4.102 2.455 ( 3.670 1.490 -0.429) 3.985 2.659 ( -1.130 3.009 3.641) 4.857 2.709 ( 2.497 2.655 -1.558) 3.964 2.793 ( 0.685 2.835 -0.704) 3.000 2.876 ( 0.835 -2.423 3.880) 4.650 3.150 ( -7.951 7.172 0.488) 10.719 3.587 ( -7.694 0.131 -3.950) 8.650 3.898 ( 18.236 -3.147 2.549) 18.681 4.526 ( 3.785 5.766 0.282) 6.903 8.274 ( 13.183 -21.163 0.603) 24.941 10.941 ( -8.770 -11.493 -0.009) 14.457 11.255 ( -30.162 -26.876 -0.026) 40.399 11.347 ( -20.906 -21.644 0.426) 30.095 13.804 ( 3.739 14.470 -3.751) 15.409 14.094 ( 0.760 7.864 0.695) 7.931 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 11.496 7.289 -0.819) 13.637 1.963 ( 10.748 5.286 0.069) 11.978 2.433 ( -0.594 4.525 -1.135) 4.703 2.547 ( 4.809 1.367 0.322) 5.010 2.612 ( -3.053 3.454 2.712) 5.349 2.753 ( 1.661 2.968 -1.263) 3.628 2.796 ( -0.283 1.017 -0.939) 1.413 2.859 ( -3.282 1.489 3.935) 5.336 3.059 ( 0.204 2.132 -0.630) 2.232 3.420 ( -8.513 0.187 -3.536) 9.220 4.231 ( 14.614 -2.440 1.688) 14.912 4.582 ( 1.565 3.752 0.745) 4.133 8.661 ( 25.237 -30.168 0.288) 39.333 10.616 ( -34.393 -29.664 -0.045) 45.418 10.793 ( -5.835 -13.058 -0.089) 14.303 10.993 ( -14.548 -18.983 0.117) 23.917 13.861 ( 2.627 16.362 -2.439) 16.750 14.073 ( -2.648 10.652 0.137) 10.977 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 6.551 4.706 -0.139) 8.067 2.094 ( 2.081 3.751 -0.069) 4.290 2.434 ( 1.541 6.978 0.230) 7.150 2.506 ( -5.080 7.161 0.546) 8.796 2.670 ( 5.216 0.845 1.324) 5.447 2.753 ( -2.799 3.495 1.630) 4.765 2.785 ( 0.205 -0.835 -0.472) 0.981 2.802 ( -1.427 0.378 1.137) 1.863 3.128 ( 5.698 1.128 -2.076) 6.168 3.261 ( -7.526 1.202 -3.034) 8.203 4.461 ( 8.695 -1.453 1.328) 8.915 4.574 ( -2.809 0.741 1.070) 3.096 9.239 ( 32.699 -33.185 0.107) 46.588 9.920 ( -35.684 -32.335 0.004) 48.155 10.726 ( -0.599 -14.551 -0.089) 14.564 10.784 ( -6.682 -16.456 -0.023) 17.761 13.922 ( 3.707 15.741 -1.463) 16.238 14.002 ( -4.163 13.486 -0.603) 14.126 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 10.804 10.804 -1.219) 15.327 1.884 ( 10.933 10.933 0.130) 15.462 2.481 ( 1.440 1.440 -1.836) 2.742 2.489 ( 2.760 2.760 1.241) 4.096 2.671 ( -1.006 -1.006 4.833) 5.038 2.757 ( 1.322 1.322 -1.301) 2.278 2.840 ( 1.095 1.095 1.085) 1.890 2.857 ( 2.106 2.106 -1.019) 3.148 3.171 ( -4.147 -4.147 0.019) 5.864 3.530 ( -5.885 -5.885 -1.178) 8.405 3.994 ( 11.579 11.579 -0.023) 16.375 4.619 ( 3.314 3.314 0.619) 4.728 8.069 ( 0.048 0.048 0.411) 0.417 10.696 ( -29.969 -29.969 -0.214) 42.383 10.717 ( -10.898 -10.898 -0.064) 15.412 10.927 ( -20.109 -20.109 0.805) 28.449 14.006 ( 6.766 6.766 -3.068) 10.049 14.202 ( 3.200 3.200 0.390) 4.542 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 8.798 8.134 -0.548) 11.995 2.081 ( 7.957 6.430 -0.097) 10.231 2.504 ( 1.064 2.719 -0.387) 2.945 2.571 ( 5.699 1.759 1.539) 6.159 2.635 ( -2.432 -0.378 3.555) 4.324 2.766 ( 0.331 -0.193 0.030) 0.385 2.855 ( 0.082 4.020 -1.141) 4.180 2.906 ( 0.525 2.680 0.546) 2.785 3.072 ( -2.792 -1.602 -0.475) 3.254 3.399 ( -6.947 -2.551 -2.326) 7.757 4.249 ( 12.782 4.411 0.217) 13.523 4.650 ( -0.325 2.744 0.833) 2.886 8.251 ( 17.575 -11.126 0.203) 20.802 10.062 ( -34.257 -26.464 -0.034) 43.288 10.526 ( -8.098 -13.726 0.040) 15.937 10.596 ( -12.959 -20.769 0.778) 24.492 14.100 ( 3.444 8.534 -2.420) 9.516 14.228 ( -0.221 5.348 -0.170) 5.355 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 4.303 5.663 -0.151) 7.114 2.176 ( 1.662 4.405 -0.142) 4.711 2.530 ( 1.820 3.024 0.755) 3.609 2.579 ( -2.967 1.195 1.879) 3.709 2.699 ( 6.502 2.120 1.277) 6.957 2.781 ( 0.415 1.097 -0.307) 1.213 2.829 ( -2.911 2.343 1.845) 4.168 2.846 ( -3.281 4.483 0.508) 5.579 3.127 ( 6.135 -1.355 -2.445) 6.742 3.261 ( -7.057 -1.338 -2.692) 7.671 4.468 ( 9.100 2.101 0.523) 9.354 4.602 ( -4.560 2.009 0.767) 5.042 8.725 ( 29.532 -18.474 0.128) 34.835 9.371 ( -34.994 -22.954 0.091) 41.850 10.413 ( -2.943 -16.849 0.291) 17.107 10.425 ( -4.443 -19.539 0.578) 20.046 14.158 ( 2.592 8.574 -1.700) 9.117 14.204 ( -1.999 7.284 -0.912) 7.608 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 6.283 6.283 -0.106) 8.886 2.194 ( 4.451 4.451 -0.062) 6.295 2.554 ( 2.302 2.302 0.528) 3.297 2.618 ( -0.910 -0.910 3.115) 3.371 2.630 ( 4.560 4.560 1.569) 6.637 2.779 ( 1.562 1.562 -0.045) 2.209 2.929 ( 1.602 1.602 -1.407) 2.667 2.944 ( 1.352 1.352 -0.281) 1.932 3.009 ( -2.567 -2.567 0.297) 3.642 3.323 ( -4.951 -4.951 -2.191) 7.337 4.381 ( 8.008 8.008 -0.204) 11.326 4.678 ( -0.076 -0.076 0.709) 0.718 8.220 ( 7.509 7.509 0.103) 10.619 9.550 ( -26.422 -26.422 -0.135) 37.367 10.227 ( -14.989 -14.989 1.299) 21.237 10.270 ( -11.792 -11.792 0.335) 16.680 14.220 ( 4.099 4.099 -2.211) 6.204 14.294 ( 1.620 1.620 -0.656) 2.383 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 1.999 3.655 0.124) 4.168 2.250 ( 1.372 2.666 0.046) 2.999 2.586 ( 1.099 3.055 1.355) 3.518 2.603 ( -0.679 2.092 2.205) 3.114 2.743 ( 5.970 2.221 1.099) 6.464 2.821 ( 1.150 2.479 -1.042) 2.925 2.879 ( -3.139 2.026 2.100) 4.285 2.913 ( -2.700 2.981 -0.356) 4.038 3.083 ( 6.397 -2.795 -1.861) 7.225 3.211 ( -6.281 -3.597 -2.139) 7.548 4.534 ( 6.962 4.115 -0.004) 8.087 4.641 ( -3.748 1.552 0.381) 4.074 8.515 ( 21.407 -3.106 0.037) 21.631 9.012 ( -27.545 -14.205 -0.063) 30.992 10.047 ( -3.190 -17.508 1.215) 17.838 10.085 ( -6.339 -15.735 0.776) 16.981 14.277 ( 1.993 3.975 -1.798) 4.797 14.302 ( -0.560 3.063 -1.240) 3.352 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 0.738 0.738 0.084) 1.047 2.285 ( 0.497 0.497 0.149) 0.718 2.640 ( 2.223 2.223 2.131) 3.798 2.652 ( 1.437 1.437 2.609) 3.307 2.787 ( 2.428 2.428 0.278) 3.445 2.836 ( -1.818 -1.818 -0.074) 2.572 2.920 ( 3.642 3.642 0.434) 5.169 2.979 ( 0.774 0.774 -0.638) 1.266 3.039 ( 0.792 0.792 -1.341) 1.747 3.124 ( -5.063 -5.063 -1.600) 7.337 4.611 ( 3.279 3.279 -0.134) 4.639 4.651 ( -0.721 -0.721 0.039) 1.020 8.573 ( 7.859 7.859 -0.176) 11.115 8.771 ( -11.145 -11.145 -0.292) 15.765 9.801 ( -5.877 -5.877 1.583) 8.460 9.834 ( -8.441 -8.441 1.309) 12.009 14.327 ( 1.367 1.367 -1.736) 2.599 14.336 ( 0.522 0.522 -1.534) 1.702 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.000 0.000 6.602) 6.602 0.449 ( 0.000 0.000 6.602) 6.602 0.475 ( 0.000 0.000 7.510) 7.510 2.137 ( 0.000 0.000 3.635) 3.635 2.137 ( -0.000 0.000 3.635) 3.635 2.196 ( 0.000 0.000 0.065) 0.065 2.196 ( -0.000 -0.000 0.065) 0.065 2.418 ( 0.000 0.000 -3.680) 3.680 2.418 ( -0.000 0.000 -3.680) 3.680 2.979 ( 0.000 0.000 -5.063) 5.063 3.813 ( 0.000 0.000 3.386) 3.386 4.891 ( 0.000 0.000 -0.240) 0.240 8.818 ( -0.000 0.000 0.372) 0.372 8.818 ( 0.000 0.000 0.372) 0.372 11.639 ( 0.000 0.000 -0.092) 0.092 13.163 ( 0.000 0.000 -0.035) 0.035 13.163 ( 0.000 -0.000 -0.035) 0.035 15.550 ( 0.000 0.000 0.570) 0.570 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -1.929 0.000 5.768) 6.082 0.658 ( 17.267 0.000 4.086) 17.744 0.850 ( 28.750 0.000 2.926) 28.899 2.166 ( 2.725 0.000 3.535) 4.463 2.192 ( -0.235 0.000 0.315) 0.394 2.320 ( 7.582 0.000 -6.568) 10.031 2.382 ( 15.204 0.000 0.242) 15.205 2.434 ( 1.645 0.000 -3.767) 4.110 2.635 ( 18.181 0.000 -4.308) 18.685 2.991 ( 1.563 0.000 -3.484) 3.818 3.838 ( 2.727 0.000 4.114) 4.936 4.755 ( -10.197 0.000 -1.293) 10.278 8.938 ( 12.003 0.000 0.317) 12.007 9.972 ( 85.449 0.000 -24.160) 88.799 11.627 ( -0.986 0.000 -0.039) 0.987 13.128 ( -3.506 0.000 -0.032) 3.507 13.172 ( 0.316 0.000 -0.048) 0.320 15.081 ( -41.088 0.000 5.988) 41.522 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 12.429 0.000 -1.541) 12.524 1.020 ( 18.138 0.000 1.949) 18.242 1.423 ( 27.661 0.000 0.492) 27.665 2.174 ( -0.983 0.000 0.078) 0.986 2.251 ( 5.105 0.000 4.014) 6.494 2.424 ( 3.796 0.000 -5.619) 6.781 2.481 ( 3.007 0.000 -3.890) 4.917 2.676 ( 11.920 0.000 2.948) 12.279 2.924 ( 11.502 0.000 -7.496) 13.729 3.058 ( 5.783 0.000 0.407) 5.798 3.927 ( 6.533 0.000 5.330) 8.431 4.551 ( -10.284 0.000 -2.461) 10.574 9.275 ( 21.659 0.000 0.179) 21.659 11.284 ( 35.095 0.000 -18.058) 39.468 11.659 ( 11.555 0.000 -4.952) 12.571 13.025 ( -6.977 0.000 -0.025) 6.977 13.117 ( -8.715 0.000 0.207) 8.718 14.218 ( -40.369 0.000 6.515) 40.891 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 19.065 0.000 -4.067) 19.494 1.347 ( 14.859 0.000 0.868) 14.884 1.884 ( 18.157 0.000 -1.897) 18.256 2.149 ( -1.541 0.000 0.053) 1.541 2.363 ( 6.092 0.000 3.892) 7.229 2.475 ( 1.506 0.000 -4.553) 4.796 2.548 ( 3.716 0.000 -3.714) 5.254 2.847 ( 6.439 0.000 6.240) 8.966 3.062 ( 3.523 0.000 2.037) 4.070 3.237 ( 9.801 0.000 -9.181) 13.429 4.101 ( 10.994 0.000 6.076) 12.561 4.366 ( -7.574 0.000 -1.186) 7.666 9.766 ( 27.553 0.000 0.020) 27.553 11.411 ( -4.099 0.000 -1.077) 4.238 12.071 ( 15.169 0.000 -8.719) 17.496 12.709 ( -31.290 0.000 -0.118) 31.291 12.853 ( -10.443 0.000 -0.024) 10.443 13.673 ( -15.479 0.000 1.949) 15.601 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 20.138 0.000 -3.387) 20.421 1.601 ( 10.951 0.000 0.350) 10.957 2.113 ( -2.111 0.000 0.045) 2.112 2.129 ( 7.239 0.000 -2.574) 7.683 2.483 ( 5.910 0.000 3.075) 6.662 2.497 ( 1.185 0.000 -4.853) 4.996 2.620 ( 3.385 0.000 -3.026) 4.541 2.927 ( 1.059 0.000 8.349) 8.416 3.105 ( 0.931 0.000 3.754) 3.867 3.356 ( 1.213 0.000 -10.951) 11.018 4.306 ( 3.028 0.000 0.312) 3.044 4.340 ( 12.147 0.000 5.404) 13.294 10.335 ( 29.558 0.000 -0.102) 29.559 11.300 ( -6.470 0.000 -0.187) 6.473 11.978 ( -28.896 0.000 1.688) 28.945 12.307 ( 0.834 0.000 -5.960) 6.018 12.613 ( -14.009 0.000 -0.040) 14.009 13.437 ( -11.543 0.000 0.424) 11.551 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 18.496 0.000 -1.501) 18.557 1.783 ( 7.675 0.000 0.135) 7.676 2.065 ( -2.825 0.000 0.033) 2.825 2.198 ( 0.278 0.000 -0.959) 0.998 2.534 ( 2.773 0.000 -5.753) 6.387 2.589 ( 4.695 0.000 1.819) 5.035 2.674 ( 1.944 0.000 -1.969) 2.767 2.882 ( -5.400 0.000 5.080) 7.414 3.106 ( -0.246 0.000 2.439) 2.452 3.294 ( -5.888 0.000 -5.767) 8.241 4.456 ( 10.124 0.000 0.878) 10.162 4.554 ( 8.779 0.000 3.690) 9.523 10.910 ( 28.498 0.000 -0.161) 28.498 11.173 ( -5.920 0.000 -0.414) 5.934 11.456 ( -21.390 0.000 -0.805) 21.405 12.300 ( -17.784 0.000 -0.075) 17.784 12.376 ( 5.810 0.000 -1.758) 6.070 13.173 ( -15.328 0.000 0.140) 15.329 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 5.359 0.000 0.053) 5.360 1.934 ( 14.050 0.000 0.425) 14.056 2.000 ( -3.834 0.000 0.028) 3.835 2.140 ( -6.559 0.000 0.705) 6.597 2.611 ( 5.201 0.000 -5.411) 7.505 2.663 ( 2.661 0.000 0.489) 2.705 2.692 ( -0.257 0.000 -0.773) 0.815 2.742 ( -7.735 0.000 -1.646) 7.908 3.117 ( 1.687 0.000 1.831) 2.490 3.181 ( -4.819 0.000 -0.560) 4.851 4.626 ( 5.862 0.000 1.480) 6.046 4.664 ( 2.010 0.000 2.400) 3.131 11.095 ( -1.215 0.000 -0.971) 1.555 11.160 ( -8.672 0.000 -1.322) 8.773 11.445 ( 25.540 0.000 -0.160) 25.541 11.911 ( -21.735 0.000 -0.123) 21.735 12.556 ( 12.553 0.000 -0.362) 12.559 12.851 ( -16.563 0.000 0.028) 16.563 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.310 0.310 2.321) 2.362 0.566 ( 5.947 5.947 3.955) 9.294 1.225 ( 23.944 23.944 2.067) 33.925 2.160 ( 1.163 1.163 2.309) 2.835 2.343 ( 5.933 5.933 1.264) 8.485 2.404 ( 9.496 9.496 0.600) 13.443 2.412 ( 4.854 4.854 -5.504) 8.800 2.481 ( 3.533 3.533 -2.611) 5.638 2.757 ( 10.507 10.507 -6.389) 16.174 3.000 ( 1.374 1.374 -2.282) 2.997 3.855 ( 1.833 1.833 3.888) 4.673 4.679 ( -6.909 -6.909 -1.873) 9.949 8.713 ( -4.987 -4.987 0.640) 7.082 10.904 ( 64.121 64.121 -26.851) 94.573 11.606 ( -1.982 -1.982 0.102) 2.805 13.028 ( -7.020 -7.020 -0.184) 9.929 13.229 ( 1.918 1.918 0.121) 2.715 14.732 ( -31.225 -31.225 7.108) 44.727 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 13.881 3.762 -3.028) 14.697 0.866 ( 20.134 -6.623 1.704) 21.264 1.676 ( 20.865 17.694 0.230) 27.358 2.218 ( 4.261 -0.899 1.450) 4.590 2.351 ( -0.701 14.029 1.115) 14.091 2.492 ( 3.130 4.351 -3.318) 6.303 2.528 ( 2.674 4.629 -2.112) 5.748 2.712 ( 13.099 4.494 2.421) 14.059 2.947 ( 7.827 1.501 -5.489) 9.677 3.076 ( 7.397 2.394 -0.942) 7.832 3.917 ( 4.809 -0.872 3.929) 6.270 4.517 ( -8.851 -3.307 -2.038) 9.666 8.837 ( 15.395 -28.964 0.336) 32.803 11.527 ( -3.884 0.665 -0.511) 3.974 11.971 ( 38.336 39.032 -17.646) 57.485 12.859 ( -10.382 -11.964 -0.295) 15.843 13.160 ( -12.251 -1.870 0.284) 12.396 14.086 ( -27.753 -10.578 4.881) 30.099 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 19.331 4.149 -4.204) 20.214 1.261 ( 18.889 -5.382 0.615) 19.651 2.015 ( 12.923 10.127 -1.935) 16.532 2.284 ( 0.339 6.806 -0.015) 6.814 2.363 ( 3.651 5.766 2.114) 7.145 2.533 ( 1.243 4.276 -2.541) 5.126 2.582 ( 2.814 3.545 -2.594) 5.217 2.889 ( 5.986 4.694 6.075) 9.735 3.047 ( 3.063 -1.521 2.458) 4.212 3.273 ( 9.440 3.343 -8.967) 13.443 4.059 ( 9.745 -4.276 4.859) 11.699 4.360 ( -5.983 -0.271 -0.721) 6.033 9.246 ( 24.655 -40.025 0.009) 47.010 11.424 ( -6.116 -2.512 0.170) 6.613 12.407 ( -1.260 16.580 -0.760) 16.646 12.614 ( -11.048 -7.319 -3.222) 13.639 12.744 ( -20.517 -2.269 -4.247) 21.075 13.764 ( -8.088 7.882 1.463) 11.387 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 19.982 3.686 -3.175) 20.566 1.587 ( 13.918 -0.798 0.279) 13.944 2.185 ( 4.855 5.200 -2.264) 7.466 2.249 ( -2.875 11.387 -0.250) 11.747 2.464 ( 5.262 0.544 0.814) 5.353 2.556 ( 1.605 3.740 -2.141) 4.599 2.638 ( 2.818 1.988 -2.710) 4.386 2.949 ( -0.123 2.373 8.487) 8.814 3.096 ( 1.830 -1.152 3.632) 4.227 3.365 ( -0.644 1.006 -10.778) 10.844 4.282 ( 11.544 -5.552 5.051) 13.770 4.333 ( 4.472 2.650 0.239) 5.204 9.768 ( 27.613 -44.483 -0.073) 52.356 11.295 ( -6.763 -3.702 0.151) 7.712 11.913 ( -30.485 -7.417 1.175) 31.396 12.340 ( -18.178 -22.917 -0.140) 29.252 12.704 ( 4.102 31.970 -5.373) 32.677 13.627 ( -7.633 14.676 0.543) 16.551 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 17.859 2.707 -1.301) 18.110 1.812 ( 9.139 2.667 0.199) 9.522 2.178 ( -3.886 10.387 0.018) 11.090 2.229 ( -0.451 3.088 -0.948) 3.262 2.552 ( 3.951 1.713 -3.296) 5.423 2.609 ( 3.515 1.903 0.065) 3.998 2.686 ( 1.828 1.249 -2.085) 3.041 2.896 ( -4.973 1.325 5.718) 7.693 3.110 ( -0.133 -0.006 2.621) 2.624 3.281 ( -6.265 -0.974 -6.557) 9.121 4.468 ( 9.175 0.624 1.646) 9.342 4.513 ( 9.199 -3.441 2.662) 10.176 10.313 ( 27.252 -44.827 -0.113) 52.461 11.174 ( -4.843 -4.386 -0.145) 6.535 11.393 ( -21.402 -6.620 -0.720) 22.414 11.944 ( -21.874 -28.475 -0.119) 35.907 12.795 ( 6.041 31.800 -2.008) 32.431 13.440 ( -11.288 19.828 0.199) 22.817 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 11.180 0.871 0.339) 11.219 1.955 ( 5.463 3.890 0.171) 6.709 2.103 ( -2.738 9.016 0.124) 9.424 2.170 ( -5.627 3.371 0.504) 6.579 2.638 ( 4.959 2.362 -3.509) 6.518 2.671 ( 2.314 0.923 -0.072) 2.492 2.704 ( 0.068 1.355 -1.174) 1.795 2.771 ( -6.778 2.661 -0.686) 7.314 3.114 ( 1.179 -0.276 1.460) 1.897 3.169 ( -4.432 -1.005 -1.300) 4.727 4.615 ( 4.767 -1.104 1.642) 5.162 4.635 ( 2.787 -2.666 2.067) 4.376 10.806 ( 20.520 -35.332 -0.532) 40.862 11.075 ( -11.636 -10.424 -1.184) 15.667 11.159 ( 6.352 -10.922 -0.262) 12.638 11.493 ( -23.037 -30.375 0.001) 38.123 12.960 ( 10.600 29.392 -0.703) 31.253 13.196 ( -12.832 25.010 -0.133) 28.110 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 13.423 13.423 -4.213) 19.445 0.911 ( 11.252 11.252 1.240) 15.961 1.995 ( 13.704 13.704 -1.218) 19.419 2.232 ( 2.612 2.612 -0.078) 3.694 2.531 ( 2.481 2.481 -1.399) 3.778 2.589 ( 5.084 5.084 2.612) 7.649 2.623 ( 4.211 4.211 -0.071) 5.955 2.915 ( 14.391 14.391 0.514) 20.358 2.965 ( 1.077 1.077 -0.908) 1.773 3.158 ( 5.817 5.817 -1.687) 8.397 3.902 ( -0.323 -0.323 1.086) 1.178 4.435 ( -4.405 -4.405 -1.013) 6.312 8.465 ( -7.035 -7.035 1.044) 10.004 11.451 ( -6.154 -6.154 0.316) 8.709 12.587 ( -15.686 -15.686 -0.418) 22.187 12.619 ( 13.696 13.696 -2.255) 19.499 12.992 ( -7.202 -7.202 -8.236) 13.099 13.940 ( -2.788 -2.788 2.072) 4.454 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 17.789 10.905 -3.797) 21.208 1.233 ( 19.129 3.603 0.589) 19.474 2.202 ( 7.375 8.133 -2.413) 11.241 2.312 ( 5.004 1.283 -0.468) 5.187 2.555 ( 0.602 4.741 -0.891) 4.861 2.641 ( 0.796 8.043 1.940) 8.312 2.680 ( 1.604 5.391 -0.413) 5.640 2.996 ( 2.556 -2.091 1.920) 3.820 3.077 ( 0.798 13.481 5.182) 14.465 3.342 ( 9.878 3.063 -6.484) 12.207 3.935 ( 5.020 -8.108 1.833) 9.711 4.374 ( -0.891 2.114 -0.095) 2.296 8.536 ( 12.628 -27.999 0.793) 30.725 11.310 ( -7.799 -8.153 0.275) 11.286 12.230 ( -21.677 -19.315 0.358) 29.037 12.294 ( -27.391 -21.850 2.701) 35.142 13.170 ( 10.916 25.448 -9.315) 29.215 13.931 ( 0.141 8.091 1.105) 8.167 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 18.282 8.217 -2.550) 20.206 1.599 ( 16.993 2.620 0.277) 17.196 2.296 ( 2.523 5.472 -2.018) 6.355 2.406 ( 3.690 3.162 -0.913) 4.944 2.563 ( 0.272 7.520 1.551) 7.683 2.639 ( -0.143 5.555 -1.040) 5.653 2.702 ( 0.970 4.197 -1.845) 4.686 3.018 ( -2.780 1.585 6.988) 7.685 3.065 ( 1.035 1.312 3.612) 3.980 3.401 ( -3.422 2.871 -9.366) 10.376 4.129 ( 13.329 -9.506 3.905) 16.831 4.414 ( 4.665 5.442 0.177) 7.170 8.900 ( 23.040 -39.796 0.429) 45.987 11.155 ( -7.639 -9.641 0.126) 12.301 11.688 ( -28.487 -15.383 0.860) 32.386 11.828 ( -23.129 -27.354 -0.326) 35.823 13.310 ( 4.357 26.679 -4.557) 27.414 13.907 ( -2.994 12.705 0.684) 13.071 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 15.731 5.493 -0.962) 16.690 1.878 ( 11.098 3.907 0.237) 11.768 2.313 ( -0.676 5.159 -0.791) 5.263 2.409 ( -3.604 11.068 -0.424) 11.648 2.595 ( 3.629 2.683 1.415) 4.730 2.661 ( 2.177 3.242 -2.106) 4.437 2.724 ( 1.099 2.403 -2.369) 3.549 2.933 ( -5.024 2.390 6.639) 8.662 3.085 ( 0.550 -2.635 2.022) 3.366 3.282 ( -7.106 1.454 -7.152) 10.186 4.386 ( 11.563 -6.690 3.002) 13.693 4.527 ( 5.680 3.107 0.538) 6.497 9.410 ( 28.221 -43.787 0.195) 52.094 11.024 ( -5.281 -10.182 -0.109) 11.470 11.155 ( -26.526 -20.421 -0.319) 33.478 11.377 ( -21.033 -24.465 -0.204) 32.264 13.388 ( 4.448 26.313 -2.302) 26.785 13.809 ( -6.687 16.568 0.236) 17.868 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 9.281 2.741 0.136) 9.678 2.030 ( 3.592 3.309 0.248) 4.890 2.282 ( -1.420 7.722 0.162) 7.853 2.315 ( -4.544 11.530 0.186) 12.394 2.679 ( 3.765 1.547 1.203) 4.245 2.706 ( 1.426 2.474 -0.960) 3.012 2.744 ( 1.797 2.281 -2.293) 3.701 2.828 ( -5.461 2.636 2.064) 6.405 3.100 ( 1.496 -1.272 0.114) 1.967 3.160 ( -4.761 0.488 -3.390) 5.865 4.559 ( 5.602 -4.016 2.004) 7.178 4.601 ( 1.188 -0.810 1.187) 1.865 9.995 ( 30.730 -42.030 -0.041) 52.066 10.599 ( -30.024 -34.724 -0.323) 45.905 10.970 ( 0.433 -10.637 -0.334) 10.651 11.066 ( -10.017 -13.993 -0.363) 17.213 13.501 ( 7.089 24.079 -1.122) 25.126 13.657 ( -8.309 20.520 -0.347) 22.141 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 14.519 14.519 -2.929) 20.741 1.405 ( 13.099 13.099 0.544) 18.533 2.328 ( 4.649 4.649 -2.384) 6.993 2.364 ( 3.871 3.871 -0.507) 5.498 2.612 ( 2.366 2.366 -1.455) 3.649 2.749 ( 2.340 2.340 3.643) 4.922 2.762 ( 2.600 2.600 0.251) 3.686 2.946 ( -1.835 -1.835 2.289) 3.461 3.275 ( -0.563 -0.563 -0.134) 0.808 3.487 ( 14.082 14.082 0.387) 19.918 3.770 ( -6.107 -6.107 -0.822) 8.675 4.443 ( 4.465 4.465 -0.002) 6.315 8.206 ( -5.546 -5.546 0.939) 7.899 11.129 ( -9.802 -9.802 0.139) 13.863 11.787 ( -24.686 -24.686 -0.418) 34.913 11.830 ( -24.901 -24.901 1.746) 35.259 13.548 ( 13.080 13.080 -5.897) 19.415 14.060 ( 4.697 4.697 0.952) 6.710 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 15.061 10.924 -1.855) 18.698 1.700 ( 15.438 7.623 0.294) 17.219 2.391 ( 2.055 4.077 -1.421) 4.781 2.456 ( 5.188 2.626 0.089) 5.815 2.661 ( 2.560 3.867 -1.111) 4.769 2.744 ( -2.193 3.508 2.443) 4.804 2.779 ( -0.414 3.130 -0.467) 3.191 2.943 ( 1.056 -5.337 2.269) 5.894 3.180 ( -7.006 4.245 2.644) 8.608 3.495 ( -8.559 6.221 -4.722) 11.587 3.946 ( 17.576 -6.949 1.858) 18.991 4.533 ( 4.311 6.067 0.319) 7.450 8.287 ( 12.758 -21.234 0.599) 24.779 10.941 ( -8.906 -11.622 -0.005) 14.642 11.254 ( -30.056 -27.572 -0.105) 40.787 11.357 ( -21.620 -20.839 0.539) 30.034 13.721 ( 5.571 15.299 -3.765) 16.711 14.109 ( 0.275 7.688 0.660) 7.721 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 12.559 7.493 -0.760) 14.644 1.965 ( 10.571 5.059 0.095) 11.719 2.417 ( 0.763 5.033 -0.493) 5.114 2.556 ( 3.922 3.854 0.438) 5.517 2.667 ( -2.690 4.016 2.595) 5.486 2.726 ( 2.135 3.253 -1.180) 4.067 2.769 ( -0.350 2.030 -1.718) 2.683 2.951 ( -1.677 -2.117 3.988) 4.816 3.058 ( -3.248 1.583 1.431) 3.886 3.325 ( -8.172 2.177 -5.545) 10.113 4.267 ( 14.159 -4.314 1.560) 14.883 4.599 ( 2.000 3.925 0.747) 4.468 8.667 ( 24.965 -30.195 0.286) 39.180 10.615 ( -34.366 -29.555 -0.047) 45.327 10.791 ( -5.880 -12.989 -0.087) 14.258 10.996 ( -14.783 -18.317 0.124) 23.538 13.806 ( 3.852 16.288 -2.446) 16.915 14.076 ( -3.383 10.421 0.129) 10.957 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 6.893 4.474 -0.157) 8.219 2.093 ( 2.007 3.472 -0.003) 4.010 2.439 ( 2.225 7.239 0.153) 7.575 2.518 ( -5.214 8.133 0.466) 9.672 2.706 ( 4.367 1.110 1.910) 4.894 2.758 ( -0.995 2.294 -0.679) 2.591 2.780 ( 3.192 1.995 0.080) 3.765 2.867 ( -5.199 1.458 4.444) 6.993 3.078 ( 3.746 -0.667 -2.466) 4.534 3.180 ( -6.400 1.094 -4.602) 7.959 4.491 ( 8.406 -2.363 1.281) 8.826 4.597 ( -2.519 0.485 1.050) 2.771 9.241 ( 32.549 -33.103 0.105) 46.424 9.920 ( -35.599 -32.132 0.004) 47.955 10.724 ( -0.560 -14.188 -0.088) 14.200 10.783 ( -6.791 -15.855 -0.023) 17.248 13.890 ( 4.729 15.406 -1.466) 16.182 13.989 ( -5.078 13.162 -0.606) 14.121 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 11.590 11.590 -1.177) 16.433 1.887 ( 10.648 10.648 0.130) 15.060 2.456 ( 2.636 2.636 -0.678) 3.789 2.519 ( 3.837 3.837 1.397) 5.604 2.733 ( 3.179 3.179 -0.648) 4.542 2.763 ( -1.360 -1.360 3.411) 3.916 2.833 ( 1.301 1.301 -1.179) 2.186 2.855 ( -1.603 -1.603 0.362) 2.296 3.181 ( -3.303 -3.303 0.922) 4.762 3.497 ( -6.908 -6.908 -1.811) 9.935 3.993 ( 11.385 11.385 -0.024) 16.100 4.633 ( 3.671 3.671 0.630) 5.229 8.078 ( -0.235 -0.235 0.408) 0.526 10.692 ( -29.857 -29.857 -0.213) 42.225 10.715 ( -10.878 -10.878 -0.063) 15.384 10.945 ( -19.984 -19.984 0.810) 28.274 13.937 ( 7.493 7.493 -3.078) 11.035 14.210 ( 2.715 2.715 0.379) 3.858 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 9.432 8.541 -0.521) 12.735 2.079 ( 7.808 6.316 -0.084) 10.043 2.502 ( 2.202 3.699 0.117) 4.306 2.610 ( 5.487 2.505 2.015) 6.360 2.705 ( -3.931 -0.115 2.926) 4.902 2.771 ( 0.624 0.887 0.503) 1.195 2.825 ( 0.709 3.839 -1.630) 4.230 2.904 ( 3.236 -1.184 -0.937) 3.571 3.084 ( -5.343 -0.265 2.041) 5.726 3.335 ( -8.175 -1.740 -3.731) 9.153 4.254 ( 13.147 3.347 0.217) 13.568 4.668 ( -0.251 2.732 0.821) 2.864 8.255 ( 17.418 -11.255 0.203) 20.739 10.061 ( -34.050 -26.557 -0.041) 43.182 10.527 ( -7.884 -13.493 0.040) 15.628 10.613 ( -13.107 -20.006 0.782) 23.930 14.046 ( 4.205 8.655 -2.429) 9.924 14.224 ( -0.975 4.893 -0.173) 4.992 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 4.449 5.834 -0.224) 7.340 2.173 ( 1.642 4.469 -0.154) 4.763 2.548 ( 2.741 4.023 0.874) 4.946 2.618 ( -4.276 2.358 1.604) 5.140 2.727 ( 5.341 1.527 1.215) 5.686 2.778 ( -0.109 0.762 -0.124) 0.780 2.843 ( 1.252 3.342 1.202) 3.766 2.903 ( -4.000 2.419 3.618) 5.912 3.065 ( 4.461 -0.999 -3.064) 5.504 3.186 ( -6.992 -0.719 -4.414) 8.300 4.479 ( 9.418 1.309 0.517) 9.523 4.619 ( -4.761 1.603 0.753) 5.080 8.728 ( 29.496 -18.508 0.127) 34.822 9.373 ( -34.916 -22.982 0.087) 41.801 10.420 ( -2.612 -16.357 0.292) 16.566 10.438 ( -4.737 -18.809 0.581) 19.405 14.120 ( 3.459 8.378 -1.705) 9.223 14.184 ( -2.890 6.916 -0.914) 7.551 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 6.710 6.710 -0.133) 9.491 2.193 ( 4.569 4.569 -0.088) 6.462 2.570 ( 3.259 3.259 0.898) 4.695 2.670 ( 3.925 3.925 2.149) 5.951 2.683 ( -1.608 -1.608 2.670) 3.507 2.784 ( 0.876 0.876 0.756) 1.451 2.893 ( 1.880 1.880 -1.964) 3.305 2.916 ( 2.810 2.810 -2.215) 4.549 3.044 ( -3.341 -3.341 2.923) 5.556 3.262 ( -5.080 -5.080 -3.589) 8.031 4.376 ( 7.999 7.999 -0.203) 11.314 4.694 ( -0.345 -0.345 0.695) 0.849 8.222 ( 7.418 7.418 0.101) 10.492 9.547 ( -26.462 -26.462 -0.135) 37.423 10.256 ( -14.711 -14.711 1.293) 20.844 10.277 ( -11.362 -11.362 0.336) 16.071 14.170 ( 4.454 4.454 -2.219) 6.678 14.279 ( 0.996 0.996 -0.657) 1.555 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 1.986 3.904 0.001) 4.381 2.250 ( 1.436 2.842 -0.028) 3.184 2.621 ( 1.888 3.855 1.817) 4.661 2.652 ( -1.438 2.386 2.242) 3.576 2.765 ( 4.689 1.841 0.615) 5.075 2.804 ( 0.603 1.822 -0.407) 1.962 2.903 ( 0.235 3.043 0.640) 3.119 2.940 ( -3.010 0.778 2.765) 4.161 3.034 ( 4.878 -1.994 -2.439) 5.807 3.150 ( -6.061 -2.852 -3.698) 7.651 4.533 ( 7.345 3.749 -0.002) 8.247 4.649 ( -4.183 1.120 0.376) 4.346 8.516 ( 21.325 -3.289 0.030) 21.577 9.010 ( -27.406 -14.506 -0.070) 31.009 10.074 ( -3.572 -16.850 1.217) 17.267 10.102 ( -5.798 -15.136 0.780) 16.227 14.237 ( 2.562 3.954 -1.803) 5.045 14.275 ( -1.231 2.701 -1.242) 3.217 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 0.720 0.720 0.016) 1.018 2.287 ( 0.392 0.392 0.042) 0.556 2.692 ( 3.070 3.070 2.740) 5.134 2.714 ( 1.882 1.882 2.856) 3.904 2.795 ( 1.837 1.837 0.467) 2.640 2.830 ( -0.234 -0.234 -0.507) 0.605 2.943 ( 0.587 0.587 1.862) 2.039 2.964 ( 1.251 1.251 -0.766) 1.927 3.003 ( 0.766 0.766 -1.840) 2.135 3.078 ( -4.344 -4.344 -2.874) 6.782 4.608 ( 3.328 3.328 -0.135) 4.708 4.652 ( -1.034 -1.034 0.037) 1.463 8.569 ( 7.597 7.597 -0.184) 10.746 8.765 ( -11.234 -11.234 -0.293) 15.890 9.836 ( -5.823 -5.823 1.576) 8.384 9.863 ( -7.890 -7.890 1.312) 11.234 14.289 ( 1.524 1.524 -1.742) 2.771 14.302 ( 0.230 0.230 -1.538) 1.572 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -0.000 -0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.553 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( -0.000 -0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 4.888 ( -0.000 0.000 0.000) 0.000 8.822 ( 0.000 0.000 0.000) 0.000 8.822 ( 0.000 0.000 0.000) 0.000 11.638 ( 0.000 0.000 0.000) 0.000 13.162 ( 0.000 0.000 0.000) 0.000 13.162 ( -0.000 0.000 0.000) 0.000 15.556 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -5.226 0.000 0.000) 5.226 0.702 ( 15.770 0.000 0.000) 15.770 0.879 ( 27.602 0.000 0.000) 27.602 2.189 ( -0.380 0.000 0.000) 0.380 2.223 ( 3.182 0.000 0.000) 3.182 2.248 ( 5.520 0.000 0.000) 5.520 2.381 ( 1.396 0.000 0.000) 1.396 2.390 ( 16.523 0.000 0.000) 16.523 2.596 ( 15.744 0.000 0.000) 15.744 2.953 ( 3.440 0.000 0.000) 3.440 3.880 ( 3.321 0.000 0.000) 3.321 4.742 ( -11.350 0.000 0.000) 11.350 8.942 ( 11.943 0.000 0.000) 11.943 9.753 ( 75.438 0.000 0.000) 75.438 11.627 ( -0.979 0.000 0.000) 0.979 13.128 ( -3.503 0.000 0.000) 3.503 13.171 ( 0.312 0.000 0.000) 0.312 15.135 ( -38.425 0.000 0.000) 38.425 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 9.077 0.000 0.000) 9.077 1.041 ( 17.323 0.000 0.000) 17.323 1.428 ( 26.311 0.000 0.000) 26.311 2.174 ( -1.014 0.000 0.000) 1.014 2.312 ( 5.551 0.000 0.000) 5.551 2.360 ( 4.928 0.000 0.000) 4.928 2.421 ( 2.645 0.000 -0.000) 2.645 2.727 ( 15.742 0.000 0.000) 15.742 2.827 ( 8.731 0.000 0.000) 8.731 3.065 ( 6.599 0.000 0.000) 6.599 3.984 ( 7.333 0.000 0.000) 7.333 4.522 ( -10.358 0.000 0.000) 10.358 9.277 ( 21.569 0.000 0.000) 21.569 11.084 ( 48.030 0.000 0.000) 48.030 11.628 ( 4.292 0.000 0.000) 4.292 13.025 ( -6.974 0.000 0.000) 6.974 13.118 ( -8.461 0.000 0.000) 8.461 14.280 ( -42.049 0.000 0.000) 42.049 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 18.800 0.000 0.000) 18.800 1.357 ( 14.445 0.000 0.000) 14.445 1.863 ( 17.101 0.000 0.000) 17.101 2.149 ( -1.543 0.000 0.000) 1.543 2.426 ( 1.836 0.000 0.000) 1.836 2.431 ( 6.214 0.000 0.000) 6.214 2.483 ( 3.562 0.000 -0.000) 3.562 2.971 ( 8.797 0.000 -0.000) 8.797 3.013 ( 10.584 0.000 0.000) 10.584 3.154 ( 1.711 0.000 0.000) 1.711 4.168 ( 11.025 0.000 0.000) 11.025 4.349 ( -6.531 0.000 0.000) 6.531 9.766 ( 27.469 0.000 0.000) 27.469 11.397 ( -2.385 0.000 0.000) 2.385 11.983 ( 20.029 0.000 0.000) 20.029 12.705 ( -33.064 0.000 0.000) 33.064 12.853 ( -10.447 0.000 0.000) 10.447 13.693 ( -17.045 0.000 0.000) 17.045 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 21.018 0.000 0.000) 21.018 1.605 ( 10.768 0.000 0.000) 10.768 2.101 ( 7.693 0.000 0.000) 7.693 2.113 ( -2.118 0.000 0.000) 2.118 2.447 ( 0.721 0.000 0.000) 0.721 2.547 ( 5.357 0.000 0.000) 5.357 2.557 ( 3.831 0.000 -0.000) 3.831 3.083 ( 3.103 0.000 -0.000) 3.103 3.117 ( -5.116 0.000 -0.000) 5.116 3.199 ( 5.949 0.000 0.000) 5.949 4.309 ( 3.457 0.000 0.000) 3.457 4.397 ( 11.529 0.000 0.000) 11.529 10.333 ( 29.506 0.000 0.000) 29.506 11.298 ( -6.390 0.000 0.000) 6.390 12.007 ( -33.885 0.000 0.000) 33.885 12.232 ( 7.243 0.000 0.000) 7.243 12.612 ( -14.024 0.000 0.000) 14.024 13.441 ( -11.839 0.000 0.000) 11.839 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 19.740 0.000 0.000) 19.740 1.785 ( 7.603 0.000 0.000) 7.603 2.065 ( -2.832 0.000 0.000) 2.832 2.189 ( 1.396 0.000 0.000) 1.396 2.473 ( 2.337 0.000 0.000) 2.337 2.627 ( 3.116 0.000 0.000) 3.116 2.635 ( 3.418 0.000 0.000) 3.418 2.952 ( -10.959 0.000 -0.000) 10.959 3.116 ( 0.799 0.000 -0.000) 0.799 3.231 ( -1.812 0.000 0.000) 1.812 4.465 ( 10.392 0.000 0.000) 10.392 4.595 ( 7.966 0.000 0.000) 7.966 10.909 ( 28.483 0.000 0.000) 28.483 11.169 ( -6.185 0.000 0.000) 6.185 11.447 ( -22.125 0.000 0.000) 22.125 12.299 ( -17.808 0.000 0.000) 17.808 12.356 ( 7.152 0.000 0.000) 7.152 13.174 ( -15.390 0.000 0.000) 15.390 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 5.334 0.000 0.000) 5.334 1.939 ( 14.876 0.000 0.000) 14.876 2.000 ( -3.832 0.000 0.000) 3.832 2.148 ( -6.031 0.000 0.000) 6.031 2.552 ( 6.117 0.000 0.000) 6.117 2.673 ( 1.394 0.000 -0.000) 1.394 2.678 ( 0.969 0.000 0.000) 0.969 2.724 ( -11.052 0.000 -0.000) 11.052 3.133 ( 1.312 0.000 -0.000) 1.312 3.176 ( -2.915 0.000 0.000) 2.915 4.642 ( 6.306 0.000 0.000) 6.306 4.691 ( 1.412 0.000 0.000) 1.412 11.084 ( -1.527 0.000 0.000) 1.527 11.146 ( -8.653 0.000 0.000) 8.653 11.443 ( 25.554 0.000 0.000) 25.554 11.910 ( -21.761 0.000 0.000) 21.761 12.552 ( 12.963 0.000 0.000) 12.963 12.851 ( -16.657 0.000 0.000) 16.657 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -2.988 -2.988 0.000) 4.226 0.608 ( 4.971 4.971 0.000) 7.031 1.247 ( 23.222 23.222 0.000) 32.841 2.188 ( 0.312 0.312 0.000) 0.441 2.348 ( 6.334 6.334 0.000) 8.958 2.359 ( 6.193 6.193 0.000) 8.758 2.414 ( 10.232 10.232 0.000) 14.470 2.446 ( 3.744 3.744 0.000) 5.294 2.696 ( 9.210 9.210 0.000) 13.026 2.975 ( 2.795 2.795 0.000) 3.953 3.896 ( 1.742 1.742 0.000) 2.464 4.659 ( -7.402 -7.402 0.000) 10.468 8.721 ( -4.858 -4.858 0.000) 6.871 10.647 ( 63.668 63.668 0.000) 90.040 11.607 ( -1.894 -1.894 0.000) 2.679 13.026 ( -7.092 -7.092 0.000) 10.030 13.230 ( 2.002 2.002 0.000) 2.831 14.797 ( -30.875 -30.875 0.000) 43.663 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 11.891 2.429 0.000) 12.136 0.884 ( 19.203 -6.726 0.000) 20.346 1.679 ( 19.620 17.161 0.000) 26.066 2.234 ( 3.726 -1.972 0.000) 4.215 2.365 ( -0.508 14.107 0.000) 14.116 2.456 ( 4.197 5.875 0.000) 7.220 2.502 ( 2.325 6.739 0.000) 7.128 2.753 ( 16.930 3.200 0.000) 17.230 2.867 ( 7.609 3.782 0.000) 8.497 3.075 ( 6.351 1.447 0.000) 6.514 3.960 ( 5.156 -2.241 0.000) 5.622 4.493 ( -8.570 -2.841 0.000) 9.029 8.841 ( 15.135 -28.383 0.000) 32.166 11.516 ( -0.912 5.711 0.000) 5.783 11.795 ( 41.629 37.991 0.000) 56.359 12.856 ( -10.461 -12.102 0.000) 15.996 13.163 ( -12.411 -2.199 0.000) 12.604 14.133 ( -29.776 -12.000 0.000) 32.103 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 19.485 4.166 0.000) 19.925 1.268 ( 18.554 -5.482 0.000) 19.347 1.994 ( 12.070 9.968 0.000) 15.654 2.283 ( -0.208 6.737 0.000) 6.740 2.388 ( 3.737 4.885 0.000) 6.151 2.512 ( 1.928 4.298 0.000) 4.711 2.546 ( 2.254 5.755 -0.000) 6.180 3.011 ( 8.794 4.319 -0.000) 9.797 3.027 ( 8.532 0.703 0.000) 8.561 3.169 ( 2.386 1.956 0.000) 3.086 4.111 ( 10.103 -5.657 0.000) 11.580 4.350 ( -5.017 0.321 0.000) 5.028 9.246 ( 24.552 -39.664 0.000) 46.648 11.426 ( -6.001 -2.170 0.000) 6.382 12.402 ( 19.397 35.086 -0.000) 40.091 12.567 ( -24.483 -13.001 0.000) 27.721 12.707 ( -24.482 -14.213 0.000) 28.309 13.779 ( -8.949 7.606 0.000) 11.744 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 20.932 3.969 0.000) 21.305 1.590 ( 13.838 -0.838 0.000) 13.863 2.161 ( 5.410 5.276 0.000) 7.557 2.246 ( -2.876 11.045 0.000) 11.413 2.461 ( 2.566 2.417 0.000) 3.525 2.561 ( 3.636 1.439 0.000) 3.910 2.594 ( 2.628 3.460 -0.000) 4.345 3.111 ( 2.128 2.971 0.000) 3.654 3.121 ( -2.769 -0.308 -0.000) 2.786 3.191 ( 2.352 -0.258 0.000) 2.366 4.335 ( 4.028 2.694 0.000) 4.846 4.336 ( 11.870 -6.044 -0.000) 13.320 9.767 ( 27.600 -44.254 0.000) 52.155 11.296 ( -6.867 -3.615 0.000) 7.760 11.928 ( -32.456 -7.904 0.000) 33.405 12.338 ( -18.319 -23.079 0.000) 29.465 12.642 ( 7.431 32.658 0.000) 33.493 13.632 ( -7.875 14.781 0.000) 16.748 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 19.016 2.917 0.000) 19.238 1.814 ( 9.114 2.722 0.000) 9.512 2.178 ( -3.877 10.330 0.000) 11.034 2.220 ( 0.563 3.102 0.000) 3.153 2.506 ( 2.818 3.357 0.000) 4.383 2.638 ( 3.510 0.434 0.000) 3.537 2.646 ( 2.476 1.745 0.000) 3.029 2.978 ( -10.149 2.411 -0.000) 10.432 3.125 ( -0.086 0.952 -0.000) 0.955 3.201 ( -1.631 -2.982 0.000) 3.399 4.482 ( 9.178 1.720 0.000) 9.338 4.546 ( 8.730 -4.821 0.000) 9.972 10.311 ( 27.183 -44.647 0.000) 52.271 11.172 ( -5.035 -4.321 0.000) 6.635 11.385 ( -22.018 -6.505 0.000) 22.958 11.943 ( -21.816 -28.511 0.000) 35.900 12.773 ( 7.183 31.609 0.000) 32.415 13.442 ( -11.451 19.873 0.000) 22.936 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 11.665 0.797 0.000) 11.692 1.957 ( 5.486 4.020 0.000) 6.802 2.104 ( -2.528 9.059 0.000) 9.405 2.176 ( -5.224 3.137 0.000) 6.093 2.593 ( 6.301 3.873 0.000) 7.397 2.682 ( 0.911 0.935 -0.000) 1.306 2.686 ( 1.251 0.793 0.000) 1.481 2.765 ( -10.281 3.861 -0.000) 10.982 3.127 ( 0.628 -0.608 -0.000) 0.875 3.156 ( -2.248 -1.949 0.000) 2.975 4.633 ( 5.014 -0.873 0.000) 5.090 4.659 ( 2.405 -3.090 0.000) 3.916 10.800 ( 19.995 -34.794 0.000) 40.130 11.062 ( -11.616 -10.203 0.000) 15.461 11.157 ( 6.574 -11.210 0.000) 12.996 11.493 ( -22.989 -30.371 0.000) 38.091 12.952 ( 11.058 29.141 0.000) 31.169 13.195 ( -13.059 24.894 0.000) 28.112 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 13.318 13.318 0.000) 18.834 0.925 ( 10.862 10.862 0.000) 15.361 1.981 ( 12.816 12.816 0.000) 18.125 2.231 ( 2.106 2.106 0.000) 2.979 2.512 ( 2.516 2.516 0.000) 3.558 2.622 ( 4.581 4.581 0.000) 6.479 2.627 ( 5.942 5.942 0.000) 8.403 2.920 ( 14.463 14.463 0.000) 20.454 2.944 ( 3.398 3.398 0.000) 4.805 3.146 ( 5.556 5.556 0.000) 7.858 3.915 ( -1.501 -1.501 0.000) 2.122 4.423 ( -3.750 -3.750 0.000) 5.303 8.476 ( -6.973 -6.973 0.000) 9.861 11.454 ( -6.145 -6.145 0.000) 8.690 12.582 ( -15.728 -15.728 0.000) 22.243 12.590 ( 33.533 33.533 -0.000) 47.422 12.909 ( -23.737 -23.737 0.000) 33.569 13.961 ( -3.644 -3.644 0.000) 5.153 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 18.327 11.355 0.000) 21.560 1.239 ( 18.849 3.635 0.000) 19.197 2.177 ( 7.193 7.980 0.000) 10.744 2.306 ( 4.896 0.940 0.000) 4.985 2.544 ( 1.355 3.587 0.000) 3.834 2.667 ( -0.534 10.577 0.000) 10.591 2.673 ( 0.869 6.295 -0.000) 6.355 3.013 ( 3.778 -2.056 0.000) 4.301 3.173 ( 7.858 13.223 0.000) 15.381 3.235 ( 2.031 3.833 0.000) 4.338 3.954 ( 6.811 -9.895 0.000) 12.012 4.373 ( -0.560 2.288 0.000) 2.356 8.545 ( 12.393 -27.680 0.000) 30.328 11.313 ( -7.851 -8.204 0.000) 11.356 12.231 ( -20.335 -20.419 0.000) 28.818 12.332 ( -31.514 -22.690 0.000) 38.833 13.062 ( 15.409 28.407 0.000) 32.317 13.942 ( -0.107 8.018 0.000) 8.019 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 19.174 8.648 0.000) 21.034 1.602 ( 16.910 2.649 0.000) 17.116 2.276 ( 3.100 5.763 0.000) 6.543 2.395 ( 3.308 3.516 0.000) 4.827 2.582 ( 2.475 4.674 0.000) 5.289 2.631 ( -2.283 9.032 0.000) 9.316 2.678 ( 0.145 4.672 -0.000) 4.674 3.073 ( 1.638 -4.453 0.000) 4.744 3.208 ( -4.432 1.417 -0.000) 4.653 3.217 ( -1.790 8.394 0.000) 8.583 4.170 ( 13.333 -10.341 0.000) 16.873 4.416 ( 4.764 5.466 0.000) 7.251 8.904 ( 22.879 -39.566 0.000) 45.704 11.157 ( -7.752 -9.707 0.000) 12.423 11.698 ( -29.520 -15.516 0.000) 33.350 11.825 ( -23.090 -27.418 0.000) 35.846 13.259 ( 6.196 27.165 0.000) 27.863 13.914 ( -3.211 12.755 0.000) 13.153 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 16.594 5.654 0.000) 17.531 1.881 ( 11.119 3.881 0.000) 11.777 2.305 ( -0.044 5.266 0.000) 5.267 2.404 ( -2.886 10.765 0.000) 11.145 2.601 ( 1.827 5.990 0.000) 6.262 2.656 ( 3.261 1.553 0.000) 3.612 2.690 ( 0.999 2.527 0.000) 2.718 3.031 ( -7.221 2.016 0.000) 7.497 3.123 ( -1.944 -4.114 -0.000) 4.550 3.161 ( -3.033 2.927 0.000) 4.215 4.419 ( 11.009 -7.466 0.000) 13.302 4.532 ( 5.971 3.331 0.000) 6.837 9.412 ( 28.098 -43.663 0.000) 51.923 11.022 ( -5.422 -10.179 0.000) 11.533 11.152 ( -26.829 -20.110 0.000) 33.529 11.375 ( -21.039 -24.509 0.000) 32.301 13.362 ( 5.327 26.189 0.000) 26.725 13.812 ( -6.972 16.557 0.000) 17.965 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 9.587 2.565 0.000) 9.924 2.033 ( 3.610 3.239 0.000) 4.850 2.284 ( -1.164 7.580 0.000) 7.669 2.317 ( -4.417 11.578 0.000) 12.392 2.687 ( 5.316 4.928 0.000) 7.249 2.708 ( 0.570 1.645 -0.000) 1.741 2.709 ( 2.919 1.665 0.000) 3.360 2.856 ( -9.183 4.785 -0.000) 10.355 3.104 ( -0.338 -3.079 -0.000) 3.097 3.114 ( -1.480 -0.464 0.000) 1.551 4.581 ( 5.092 -4.422 0.000) 6.744 4.614 ( 1.619 -0.793 0.000) 1.803 9.994 ( 30.579 -41.892 0.000) 51.865 10.596 ( -29.874 -34.378 0.000) 45.545 10.966 ( 0.342 -10.550 0.000) 10.556 11.062 ( -10.091 -14.002 0.000) 17.259 13.489 ( 7.606 23.861 0.000) 25.044 13.653 ( -8.684 20.389 0.000) 22.161 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 15.091 15.091 0.000) 21.342 1.411 ( 13.005 13.005 0.000) 18.391 2.303 ( 4.947 4.947 0.000) 6.996 2.358 ( 4.137 4.137 0.000) 5.851 2.597 ( 2.416 2.416 0.000) 3.416 2.765 ( 2.409 2.409 0.000) 3.407 2.789 ( 2.173 2.173 0.000) 3.073 2.967 ( -1.760 -1.760 0.000) 2.489 3.276 ( -0.296 -0.296 0.000) 0.419 3.491 ( 13.973 13.973 0.000) 19.761 3.760 ( -6.133 -6.133 0.000) 8.673 4.443 ( 4.546 4.546 0.000) 6.428 8.216 ( -5.664 -5.664 0.000) 8.011 11.130 ( -9.890 -9.890 0.000) 13.987 11.782 ( -24.645 -24.645 0.000) 34.853 11.850 ( -25.721 -25.721 0.000) 36.375 13.482 ( 14.658 14.658 0.000) 20.730 14.070 ( 4.602 4.602 0.000) 6.508 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 15.729 11.308 0.000) 19.372 1.703 ( 15.278 7.593 0.000) 17.061 2.377 ( 2.649 4.414 0.000) 5.148 2.457 ( 5.571 3.399 0.000) 6.526 2.650 ( 3.010 3.554 0.000) 4.658 2.764 ( -1.666 3.781 0.000) 4.131 2.780 ( -2.598 4.020 0.000) 4.787 2.964 ( 0.972 -6.177 0.000) 6.253 3.223 ( -4.651 -0.176 0.000) 4.654 3.433 ( -10.774 11.141 0.000) 15.499 3.966 ( 17.640 -8.322 0.000) 19.505 4.537 ( 4.558 6.214 0.000) 7.707 8.294 ( 12.546 -21.270 0.000) 24.695 10.941 ( -8.974 -11.688 0.000) 14.736 11.252 ( -29.920 -27.820 0.000) 40.856 11.364 ( -22.090 -20.560 0.000) 30.177 13.679 ( 6.499 15.722 0.000) 17.013 14.116 ( 0.047 7.610 0.000) 7.610 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 13.077 7.583 0.000) 15.116 1.966 ( 10.524 4.945 0.000) 11.628 2.412 ( 1.133 5.254 0.000) 5.375 2.561 ( 3.766 5.164 0.000) 6.392 2.705 ( -1.290 4.110 0.000) 4.308 2.713 ( 1.069 3.804 0.000) 3.951 2.739 ( -0.408 2.369 -0.000) 2.404 2.984 ( 0.701 -5.377 0.000) 5.422 3.110 ( -6.292 1.423 0.000) 6.451 3.239 ( -8.200 4.348 0.000) 9.282 4.284 ( 13.990 -5.162 0.000) 14.912 4.607 ( 2.205 4.009 0.000) 4.575 8.671 ( 24.829 -30.208 0.000) 39.102 10.615 ( -34.350 -29.506 0.000) 45.282 10.791 ( -5.903 -12.955 0.000) 14.237 10.997 ( -14.910 -17.982 0.000) 23.359 13.779 ( 4.468 16.251 0.000) 16.854 14.077 ( -3.746 10.308 0.000) 10.968 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 7.054 4.334 0.000) 8.279 2.093 ( 1.931 3.309 0.000) 3.831 2.440 ( 2.478 7.408 0.000) 7.812 2.523 ( -5.271 8.443 0.000) 9.953 2.733 ( 2.129 1.018 0.000) 2.360 2.743 ( 0.382 1.745 0.000) 1.786 2.784 ( 6.167 4.439 0.000) 7.599 2.929 ( -7.047 2.026 0.000) 7.332 3.051 ( 1.515 -1.676 0.000) 2.260 3.114 ( -4.646 0.424 0.000) 4.665 4.505 ( 8.277 -2.799 0.000) 8.737 4.609 ( -2.382 0.359 0.000) 2.409 9.242 ( 32.474 -33.060 0.000) 46.341 9.920 ( -35.556 -32.030 0.000) 47.856 10.723 ( -0.541 -14.008 0.000) 14.019 10.783 ( -6.846 -15.555 0.000) 16.995 13.873 ( 5.241 15.238 0.000) 16.114 13.982 ( -5.535 13.001 0.000) 14.130 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 11.991 11.991 0.000) 16.957 1.889 ( 10.505 10.505 0.000) 14.856 2.450 ( 3.099 3.099 0.000) 4.383 2.535 ( 4.542 4.542 0.000) 6.423 2.725 ( 3.918 3.918 0.000) 5.542 2.801 ( -1.357 -1.357 0.000) 1.919 2.819 ( 0.735 0.735 0.000) 1.039 2.858 ( -2.815 -2.815 -0.000) 3.981 3.195 ( -2.681 -2.681 0.000) 3.791 3.475 ( -7.608 -7.608 0.000) 10.759 3.993 ( 11.288 11.288 0.000) 15.963 4.640 ( 3.835 3.835 0.000) 5.424 8.083 ( -0.375 -0.375 0.000) 0.530 10.689 ( -29.805 -29.805 0.000) 42.150 10.715 ( -10.866 -10.866 0.000) 15.367 10.954 ( -19.929 -19.929 0.000) 28.183 13.903 ( 7.859 7.859 0.000) 11.114 14.214 ( 2.477 2.477 0.000) 3.504 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 9.716 8.731 0.000) 13.063 2.078 ( 7.747 6.245 0.000) 9.951 2.504 ( 2.585 4.127 0.000) 4.870 2.634 ( 5.261 3.046 0.000) 6.079 2.738 ( -3.945 -0.519 0.000) 3.979 2.781 ( -1.373 1.880 -0.000) 2.328 2.803 ( 3.332 4.748 0.000) 5.800 2.888 ( 2.946 -3.660 0.000) 4.698 3.122 ( -4.555 -0.457 0.000) 4.578 3.282 ( -9.781 -0.939 0.000) 9.826 4.256 ( 13.328 2.824 0.000) 13.624 4.677 ( -0.219 2.721 0.000) 2.730 8.258 ( 17.340 -11.319 0.000) 20.707 10.061 ( -33.947 -26.603 0.000) 43.129 10.527 ( -7.777 -13.377 0.000) 15.474 10.622 ( -13.181 -19.629 0.000) 23.644 14.019 ( 4.587 8.715 0.000) 9.849 14.223 ( -1.351 4.667 0.000) 4.859 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 4.508 5.898 0.000) 7.423 2.171 ( 1.592 4.462 0.000) 4.737 2.558 ( 3.131 4.662 0.000) 5.616 2.635 ( -4.486 3.132 0.000) 5.471 2.743 ( 3.385 0.485 -0.000) 3.420 2.772 ( -0.179 1.261 -0.000) 1.273 2.872 ( 4.177 4.277 -0.000) 5.978 2.940 ( 0.272 -0.036 0.000) 0.274 3.042 ( -1.216 0.001 0.000) 1.216 3.118 ( -6.731 -0.455 0.000) 6.747 4.485 ( 9.574 0.923 0.000) 9.618 4.628 ( -4.860 1.404 0.000) 5.059 8.729 ( 29.477 -18.527 0.000) 34.816 9.374 ( -34.876 -23.000 0.000) 41.777 10.423 ( -2.446 -16.109 0.000) 16.294 10.444 ( -4.885 -18.443 0.000) 19.079 14.101 ( 3.895 8.279 0.000) 9.149 14.173 ( -3.337 6.732 0.000) 7.514 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 6.888 6.888 0.000) 9.741 2.192 ( 4.613 4.613 0.000) 6.524 2.581 ( 3.772 3.772 0.000) 5.334 2.698 ( 3.559 3.559 -0.000) 5.033 2.709 ( -1.914 -1.914 0.000) 2.706 2.803 ( 0.128 0.128 -0.000) 0.180 2.868 ( 2.080 2.080 0.000) 2.942 2.882 ( 3.274 3.274 0.000) 4.630 3.091 ( -2.616 -2.616 0.000) 3.699 3.209 ( -5.634 -5.634 0.000) 7.968 4.374 ( 7.994 7.994 0.000) 11.306 4.702 ( -0.476 -0.476 0.000) 0.674 8.223 ( 7.372 7.372 0.000) 10.425 9.546 ( -26.482 -26.482 0.000) 37.451 10.270 ( -14.572 -14.572 0.000) 20.608 10.281 ( -11.146 -11.146 0.000) 15.762 14.146 ( 4.633 4.633 0.000) 6.552 14.272 ( 0.684 0.684 0.000) 0.967 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 1.968 4.019 0.000) 4.475 2.250 ( 1.434 2.920 0.000) 3.253 2.644 ( 2.317 4.606 -0.000) 5.156 2.676 ( -1.378 2.335 0.000) 2.711 2.768 ( 3.046 1.831 0.000) 3.554 2.801 ( -0.455 1.700 -0.000) 1.760 2.937 ( 2.587 2.158 -0.000) 3.368 2.942 ( 4.155 0.184 0.000) 4.160 3.031 ( -2.389 -1.190 0.000) 2.669 3.089 ( -6.074 -2.523 0.000) 6.577 4.533 ( 7.536 3.565 0.000) 8.337 4.654 ( -4.396 0.907 0.000) 4.489 8.516 ( 21.282 -3.383 0.000) 21.550 9.009 ( -27.339 -14.654 0.000) 31.019 10.088 ( -3.759 -16.524 0.000) 16.946 10.111 ( -5.526 -14.836 0.000) 15.831 14.217 ( 2.848 3.944 0.000) 4.865 14.261 ( -1.568 2.519 0.000) 2.967 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 0.706 0.706 0.000) 0.998 2.287 ( 0.358 0.358 0.000) 0.506 2.732 ( 3.364 3.364 -0.000) 4.758 2.739 ( 2.830 2.830 0.000) 4.002 2.801 ( 1.473 1.473 -0.000) 2.083 2.825 ( -0.031 -0.031 -0.000) 0.044 2.955 ( 1.563 1.563 0.000) 2.210 2.964 ( 0.870 0.870 -0.000) 1.231 3.000 ( -1.508 -1.508 -0.000) 2.132 3.025 ( -3.562 -3.562 0.000) 5.038 4.606 ( 3.352 3.352 0.000) 4.740 4.652 ( -1.191 -1.191 0.000) 1.685 8.567 ( 7.469 7.469 0.000) 10.563 8.762 ( -11.278 -11.278 0.000) 15.950 9.854 ( -5.795 -5.795 0.000) 8.196 9.878 ( -7.617 -7.617 0.000) 10.772 14.269 ( 1.602 1.602 0.000) 2.266 14.284 ( 0.083 0.083 0.000) 0.118 =================== 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 3/18252 10.0 649.044 649.044 52.603 -0.000 -0.000 0.000 3/18252 20.0 210.910 210.910 11.478 -0.000 -0.000 0.000 3/18252 30.0 99.182 99.182 4.336 0.000 0.000 0.000 3/18252 40.0 61.821 61.821 2.822 0.000 0.000 0.000 3/18252 50.0 44.658 44.658 2.264 0.000 0.000 0.000 3/18252 60.0 35.058 35.058 1.955 0.000 0.000 0.000 3/18252 70.0 28.939 28.939 1.741 0.000 0.000 0.000 3/18252 80.0 24.679 24.679 1.573 0.000 0.000 0.000 3/18252 90.0 21.527 21.527 1.436 0.000 0.000 0.000 3/18252 100.0 19.093 19.093 1.321 0.000 0.000 0.000 3/18252 110.0 17.154 17.154 1.222 0.000 0.000 0.000 3/18252 120.0 15.573 15.573 1.137 0.000 0.000 0.000 3/18252 130.0 14.259 14.259 1.062 0.000 0.000 0.000 3/18252 140.0 13.150 13.150 0.996 0.000 0.000 0.000 3/18252 150.0 12.203 12.203 0.938 0.000 0.000 0.000 3/18252 160.0 11.384 11.384 0.886 0.000 0.000 0.000 3/18252 170.0 10.670 10.670 0.840 0.000 0.000 0.000 3/18252 180.0 10.041 10.041 0.798 0.000 0.000 0.000 3/18252 190.0 9.483 9.483 0.760 0.000 0.000 0.000 3/18252 200.0 8.984 8.984 0.725 0.000 0.000 0.000 3/18252 210.0 8.537 8.537 0.693 0.000 0.000 0.000 3/18252 220.0 8.132 8.132 0.664 0.000 0.000 0.000 3/18252 230.0 7.765 7.765 0.638 0.000 0.000 0.000 3/18252 240.0 7.429 7.429 0.613 0.000 0.000 0.000 3/18252 250.0 7.123 7.123 0.590 0.000 0.000 0.000 3/18252 260.0 6.840 6.840 0.569 0.000 0.000 0.000 3/18252 270.0 6.580 6.580 0.549 0.000 0.000 0.000 3/18252 280.0 6.339 6.339 0.531 0.000 0.000 0.000 3/18252 290.0 6.115 6.115 0.513 0.000 0.000 0.000 3/18252 300.0 5.907 5.907 0.497 0.000 0.000 0.000 3/18252 310.0 5.712 5.712 0.482 0.000 0.000 0.000 3/18252 320.0 5.530 5.530 0.468 0.000 0.000 0.000 3/18252 330.0 5.360 5.360 0.454 0.000 0.000 0.000 3/18252 340.0 5.199 5.199 0.441 0.000 0.000 0.000 3/18252 350.0 5.048 5.048 0.429 0.000 0.000 0.000 3/18252 360.0 4.906 4.906 0.418 0.000 0.000 0.000 3/18252 370.0 4.772 4.772 0.407 0.000 0.000 0.000 3/18252 380.0 4.644 4.644 0.397 0.000 0.000 0.000 3/18252 390.0 4.524 4.524 0.387 0.000 0.000 0.000 3/18252 400.0 4.410 4.410 0.378 0.000 0.000 0.000 3/18252 410.0 4.301 4.301 0.369 0.000 0.000 0.000 3/18252 420.0 4.197 4.197 0.360 0.000 -0.000 0.000 3/18252 430.0 4.099 4.099 0.352 0.000 -0.000 0.000 3/18252 440.0 4.005 4.005 0.344 0.000 -0.000 0.000 3/18252 450.0 3.915 3.915 0.337 0.000 -0.000 0.000 3/18252 460.0 3.829 3.829 0.330 0.000 -0.000 0.000 3/18252 470.0 3.747 3.747 0.323 0.000 -0.000 0.000 3/18252 480.0 3.669 3.669 0.316 0.000 -0.000 0.000 3/18252 490.0 3.593 3.593 0.310 0.000 -0.000 0.000 3/18252 500.0 3.521 3.521 0.304 0.000 -0.000 0.000 3/18252 510.0 3.451 3.451 0.298 0.000 -0.000 0.000 3/18252 520.0 3.385 3.385 0.293 0.000 -0.000 0.000 3/18252 530.0 3.321 3.321 0.287 0.000 -0.000 0.000 3/18252 540.0 3.259 3.259 0.282 0.000 -0.000 0.000 3/18252 550.0 3.199 3.199 0.277 0.000 -0.000 0.000 3/18252 560.0 3.142 3.142 0.272 0.000 -0.000 0.000 3/18252 570.0 3.086 3.086 0.268 0.000 -0.000 0.000 3/18252 580.0 3.033 3.033 0.263 0.000 -0.000 0.000 3/18252 590.0 2.981 2.981 0.259 0.000 -0.000 0.000 3/18252 600.0 2.931 2.931 0.255 0.000 -0.000 0.000 3/18252 610.0 2.883 2.883 0.251 0.000 -0.000 0.000 3/18252 620.0 2.837 2.837 0.247 0.000 -0.000 0.000 3/18252 630.0 2.791 2.791 0.243 0.000 -0.000 0.000 3/18252 640.0 2.748 2.748 0.239 0.000 -0.000 0.000 3/18252 650.0 2.705 2.705 0.235 0.000 -0.000 0.000 3/18252 660.0 2.664 2.664 0.232 0.000 -0.000 0.000 3/18252 670.0 2.624 2.624 0.228 0.000 -0.000 0.000 3/18252 680.0 2.586 2.586 0.225 0.000 -0.000 0.000 3/18252 690.0 2.548 2.548 0.222 0.000 -0.000 0.000 3/18252 700.0 2.511 2.511 0.219 0.000 -0.000 0.000 3/18252 710.0 2.476 2.476 0.216 0.000 -0.000 0.000 3/18252 720.0 2.442 2.442 0.213 0.000 -0.000 0.000 3/18252 730.0 2.408 2.408 0.210 0.000 -0.000 0.000 3/18252 740.0 2.375 2.375 0.207 0.000 -0.000 0.000 3/18252 750.0 2.344 2.344 0.205 0.000 -0.000 0.000 3/18252 760.0 2.313 2.313 0.202 0.000 -0.000 0.000 3/18252 770.0 2.283 2.283 0.199 0.000 -0.000 0.000 3/18252 780.0 2.253 2.253 0.197 0.000 -0.000 0.000 3/18252 790.0 2.225 2.225 0.194 0.000 -0.000 0.000 3/18252 800.0 2.197 2.197 0.192 0.000 -0.000 0.000 3/18252 810.0 2.170 2.170 0.190 0.000 -0.000 0.000 3/18252 820.0 2.143 2.143 0.187 0.000 -0.000 0.000 3/18252 830.0 2.117 2.117 0.185 0.000 -0.000 0.000 3/18252 840.0 2.092 2.092 0.183 0.000 -0.000 0.000 3/18252 850.0 2.068 2.068 0.181 0.000 -0.000 0.000 3/18252 860.0 2.044 2.044 0.179 0.000 -0.000 0.000 3/18252 870.0 2.020 2.020 0.177 0.000 -0.000 0.000 3/18252 880.0 1.997 1.997 0.175 0.000 -0.000 0.000 3/18252 890.0 1.975 1.975 0.173 0.000 -0.000 0.000 3/18252 900.0 1.953 1.953 0.171 0.000 -0.000 0.000 3/18252 910.0 1.931 1.931 0.169 0.000 -0.000 0.000 3/18252 920.0 1.910 1.910 0.167 0.000 -0.000 0.000 3/18252 930.0 1.890 1.890 0.165 0.000 -0.000 0.000 3/18252 940.0 1.869 1.869 0.164 0.000 -0.000 0.000 3/18252 950.0 1.850 1.850 0.162 0.000 -0.000 0.000 3/18252 960.0 1.830 1.830 0.160 0.000 -0.000 0.000 3/18252 970.0 1.812 1.812 0.159 0.000 -0.000 0.000 3/18252 980.0 1.793 1.793 0.157 0.000 -0.000 0.000 3/18252 990.0 1.775 1.775 0.156 0.000 -0.000 0.000 3/18252 1000.0 1.757 1.757 0.154 0.000 -0.000 0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:19:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|