----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:34:18]------------------------- 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 3.738716070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.738716070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.466001320000000 Atomic positions (fractional): *1 Tm 0.00000000000000 0.50000000000000 0.13064653299822 168.934 2 Tm 0.50000000000000 0.00000000000000 0.86935346700178 168.934 *3 Br 0.00000000000000 0.50000000000000 0.67670561007251 79.904 4 Br 0.50000000000000 0.00000000000000 0.32329438992749 79.904 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.738716070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.738716070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.466001320000000 Atomic positions (fractional): *1 Tm 0.00000000000000 0.50000000000000 0.13064653299822 168.934 > 1 2 Tm 0.50000000000000 0.00000000000000 0.86935346700178 168.934 > 2 *3 Br 0.00000000000000 0.50000000000000 0.67670561007251 79.904 > 3 4 Br 0.50000000000000 0.00000000000000 0.32329438992749 79.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.216148210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.216148210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.932002640000000 Atomic positions (fractional): *1 Tm 0.00000000000000 0.16666666666667 0.06532326649911 168.934 > 1 2 Tm 0.33333333333333 0.16666666666667 0.06532326649911 168.934 > 1 3 Tm 0.66666666666667 0.16666666666667 0.06532326649911 168.934 > 1 4 Tm 0.00000000000000 0.50000000000000 0.06532326649911 168.934 > 1 5 Tm 0.33333333333333 0.50000000000000 0.06532326649911 168.934 > 1 6 Tm 0.66666666666667 0.50000000000000 0.06532326649911 168.934 > 1 7 Tm 0.00000000000000 0.83333333333333 0.06532326649911 168.934 > 1 8 Tm 0.33333333333333 0.83333333333333 0.06532326649911 168.934 > 1 9 Tm 0.66666666666667 0.83333333333333 0.06532326649911 168.934 > 1 10 Tm 0.00000000000000 0.16666666666667 0.56532326649911 168.934 > 1 11 Tm 0.33333333333333 0.16666666666667 0.56532326649911 168.934 > 1 12 Tm 0.66666666666667 0.16666666666667 0.56532326649911 168.934 > 1 13 Tm 0.00000000000000 0.50000000000000 0.56532326649911 168.934 > 1 14 Tm 0.33333333333333 0.50000000000000 0.56532326649911 168.934 > 1 15 Tm 0.66666666666667 0.50000000000000 0.56532326649911 168.934 > 1 16 Tm 0.00000000000000 0.83333333333333 0.56532326649911 168.934 > 1 17 Tm 0.33333333333333 0.83333333333333 0.56532326649911 168.934 > 1 18 Tm 0.66666666666667 0.83333333333333 0.56532326649911 168.934 > 1 19 Tm 0.16666666666667 0.00000000000000 0.43467673350089 168.934 > 2 20 Tm 0.50000000000000 0.00000000000000 0.43467673350089 168.934 > 2 21 Tm 0.83333333333333 0.00000000000000 0.43467673350089 168.934 > 2 22 Tm 0.16666666666667 0.33333333333333 0.43467673350089 168.934 > 2 23 Tm 0.50000000000000 0.33333333333333 0.43467673350089 168.934 > 2 24 Tm 0.83333333333333 0.33333333333333 0.43467673350089 168.934 > 2 25 Tm 0.16666666666667 0.66666666666667 0.43467673350089 168.934 > 2 26 Tm 0.50000000000000 0.66666666666667 0.43467673350089 168.934 > 2 27 Tm 0.83333333333333 0.66666666666667 0.43467673350089 168.934 > 2 28 Tm 0.16666666666667 0.00000000000000 0.93467673350089 168.934 > 2 29 Tm 0.50000000000000 0.00000000000000 0.93467673350089 168.934 > 2 30 Tm 0.83333333333333 0.00000000000000 0.93467673350089 168.934 > 2 31 Tm 0.16666666666667 0.33333333333333 0.93467673350089 168.934 > 2 32 Tm 0.50000000000000 0.33333333333333 0.93467673350089 168.934 > 2 33 Tm 0.83333333333333 0.33333333333333 0.93467673350089 168.934 > 2 34 Tm 0.16666666666667 0.66666666666667 0.93467673350089 168.934 > 2 35 Tm 0.50000000000000 0.66666666666667 0.93467673350089 168.934 > 2 36 Tm 0.83333333333333 0.66666666666667 0.93467673350089 168.934 > 2 *37 Br 0.00000000000000 0.16666666666667 0.33835280503626 79.904 > 3 38 Br 0.33333333333333 0.16666666666667 0.33835280503626 79.904 > 3 39 Br 0.66666666666667 0.16666666666667 0.33835280503626 79.904 > 3 40 Br 0.00000000000000 0.50000000000000 0.33835280503626 79.904 > 3 41 Br 0.33333333333333 0.50000000000000 0.33835280503626 79.904 > 3 42 Br 0.66666666666667 0.50000000000000 0.33835280503626 79.904 > 3 43 Br 0.00000000000000 0.83333333333333 0.33835280503626 79.904 > 3 44 Br 0.33333333333333 0.83333333333333 0.33835280503626 79.904 > 3 45 Br 0.66666666666667 0.83333333333333 0.33835280503626 79.904 > 3 46 Br 0.00000000000000 0.16666666666667 0.83835280503626 79.904 > 3 47 Br 0.33333333333333 0.16666666666667 0.83835280503626 79.904 > 3 48 Br 0.66666666666667 0.16666666666667 0.83835280503626 79.904 > 3 49 Br 0.00000000000000 0.50000000000000 0.83835280503626 79.904 > 3 50 Br 0.33333333333333 0.50000000000000 0.83835280503626 79.904 > 3 51 Br 0.66666666666667 0.50000000000000 0.83835280503626 79.904 > 3 52 Br 0.00000000000000 0.83333333333333 0.83835280503626 79.904 > 3 53 Br 0.33333333333333 0.83333333333333 0.83835280503626 79.904 > 3 54 Br 0.66666666666667 0.83333333333333 0.83835280503626 79.904 > 3 55 Br 0.16666666666667 0.00000000000000 0.16164719496374 79.904 > 4 56 Br 0.50000000000000 0.00000000000000 0.16164719496374 79.904 > 4 57 Br 0.83333333333333 0.00000000000000 0.16164719496374 79.904 > 4 58 Br 0.16666666666667 0.33333333333333 0.16164719496374 79.904 > 4 59 Br 0.50000000000000 0.33333333333333 0.16164719496374 79.904 > 4 60 Br 0.83333333333333 0.33333333333333 0.16164719496374 79.904 > 4 61 Br 0.16666666666667 0.66666666666667 0.16164719496374 79.904 > 4 62 Br 0.50000000000000 0.66666666666667 0.16164719496374 79.904 > 4 63 Br 0.83333333333333 0.66666666666667 0.16164719496374 79.904 > 4 64 Br 0.16666666666667 0.00000000000000 0.66164719496374 79.904 > 4 65 Br 0.50000000000000 0.00000000000000 0.66164719496374 79.904 > 4 66 Br 0.83333333333333 0.00000000000000 0.66164719496374 79.904 > 4 67 Br 0.16666666666667 0.33333333333333 0.66164719496374 79.904 > 4 68 Br 0.50000000000000 0.33333333333333 0.66164719496374 79.904 > 4 69 Br 0.83333333333333 0.33333333333333 0.66164719496374 79.904 > 4 70 Br 0.16666666666667 0.66666666666667 0.66164719496374 79.904 > 4 71 Br 0.50000000000000 0.66666666666667 0.66164719496374 79.904 > 4 72 Br 0.83333333333333 0.66666666666667 0.66164719496374 79.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5061726 0.0000000 0.0000000 0.0000000 4.5061726 0.0000000 0.0000000 0.0000000 3.6892175 -------------------------- Born effective charges -------------------------- 1 Tm 4.2531150 0.0000000 0.0000000 0.0000000 4.2531150 0.0000000 0.0000000 0.0000000 2.6914594 2 Tm 4.2531150 0.0000000 0.0000000 0.0000000 4.2531150 0.0000000 0.0000000 0.0000000 2.6914594 3 Br -1.4708818 0.0000000 0.0000000 0.0000000 -1.4708818 0.0000000 0.0000000 0.0000000 -0.8010744 4 Br -1.4708818 0.0000000 0.0000000 0.0000000 -1.4708818 0.0000000 0.0000000 0.0000000 -0.8010744 5 O -2.7822332 0.0000000 0.0000000 0.0000000 -2.7822332 0.0000000 0.0000000 0.0000000 -1.8903849 6 O -2.7822332 0.0000000 0.0000000 0.0000000 -2.7822332 0.0000000 0.0000000 0.0000000 -1.8903849 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.146 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:34:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:34:22]------------------------- 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 3.738716070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.738716070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.466001320000000 Atomic positions (fractional): 1 Tm 0.00000000000000 0.50000000000000 0.13064653299822 168.934 2 Tm 0.50000000000000 0.00000000000000 0.86935346700178 168.934 3 Br 0.00000000000000 0.50000000000000 0.67670561007251 79.904 4 Br 0.50000000000000 0.00000000000000 0.32329438992749 79.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.216148210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.216148210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.932002640000000 Atomic positions (fractional): 1 Tm 0.00000000000000 0.16666666666667 0.06532326649911 168.934 > 1 2 Tm 0.33333333333333 0.16666666666667 0.06532326649911 168.934 > 1 3 Tm 0.66666666666667 0.16666666666667 0.06532326649911 168.934 > 1 4 Tm 0.00000000000000 0.50000000000000 0.06532326649911 168.934 > 1 5 Tm 0.33333333333333 0.50000000000000 0.06532326649911 168.934 > 1 6 Tm 0.66666666666667 0.50000000000000 0.06532326649911 168.934 > 1 7 Tm 0.00000000000000 0.83333333333333 0.06532326649911 168.934 > 1 8 Tm 0.33333333333333 0.83333333333333 0.06532326649911 168.934 > 1 9 Tm 0.66666666666667 0.83333333333333 0.06532326649911 168.934 > 1 10 Tm 0.00000000000000 0.16666666666667 0.56532326649911 168.934 > 1 11 Tm 0.33333333333333 0.16666666666667 0.56532326649911 168.934 > 1 12 Tm 0.66666666666667 0.16666666666667 0.56532326649911 168.934 > 1 13 Tm 0.00000000000000 0.50000000000000 0.56532326649911 168.934 > 1 14 Tm 0.33333333333333 0.50000000000000 0.56532326649911 168.934 > 1 15 Tm 0.66666666666667 0.50000000000000 0.56532326649911 168.934 > 1 16 Tm 0.00000000000000 0.83333333333333 0.56532326649911 168.934 > 1 17 Tm 0.33333333333333 0.83333333333333 0.56532326649911 168.934 > 1 18 Tm 0.66666666666667 0.83333333333333 0.56532326649911 168.934 > 1 19 Tm 0.16666666666667 0.00000000000000 0.43467673350089 168.934 > 19 20 Tm 0.50000000000000 0.00000000000000 0.43467673350089 168.934 > 19 21 Tm 0.83333333333333 0.00000000000000 0.43467673350089 168.934 > 19 22 Tm 0.16666666666667 0.33333333333333 0.43467673350089 168.934 > 19 23 Tm 0.50000000000000 0.33333333333333 0.43467673350089 168.934 > 19 24 Tm 0.83333333333333 0.33333333333333 0.43467673350089 168.934 > 19 25 Tm 0.16666666666667 0.66666666666667 0.43467673350089 168.934 > 19 26 Tm 0.50000000000000 0.66666666666667 0.43467673350089 168.934 > 19 27 Tm 0.83333333333333 0.66666666666667 0.43467673350089 168.934 > 19 28 Tm 0.16666666666667 0.00000000000000 0.93467673350089 168.934 > 19 29 Tm 0.50000000000000 0.00000000000000 0.93467673350089 168.934 > 19 30 Tm 0.83333333333333 0.00000000000000 0.93467673350089 168.934 > 19 31 Tm 0.16666666666667 0.33333333333333 0.93467673350089 168.934 > 19 32 Tm 0.50000000000000 0.33333333333333 0.93467673350089 168.934 > 19 33 Tm 0.83333333333333 0.33333333333333 0.93467673350089 168.934 > 19 34 Tm 0.16666666666667 0.66666666666667 0.93467673350089 168.934 > 19 35 Tm 0.50000000000000 0.66666666666667 0.93467673350089 168.934 > 19 36 Tm 0.83333333333333 0.66666666666667 0.93467673350089 168.934 > 19 37 Br 0.00000000000000 0.16666666666667 0.33835280503626 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.33835280503626 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.33835280503626 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.33835280503626 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.33835280503626 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.33835280503626 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.33835280503626 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.33835280503626 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.33835280503626 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.83835280503626 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.83835280503626 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.83835280503626 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.83835280503626 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.83835280503626 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.83835280503626 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.83835280503626 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.83835280503626 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.83835280503626 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.16164719496374 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.16164719496374 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.16164719496374 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.16164719496374 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.16164719496374 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.16164719496374 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.16164719496374 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.16164719496374 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.16164719496374 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.66164719496374 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.66164719496374 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.66164719496374 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.66164719496374 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.66164719496374 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.66164719496374 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.66164719496374 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.66164719496374 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.66164719496374 79.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5061726 0.0000000 0.0000000 0.0000000 4.5061726 0.0000000 0.0000000 0.0000000 3.6892175 -------------------------- Born effective charges -------------------------- 1 Tm 4.2531150 0.0000000 0.0000000 0.0000000 4.2531150 0.0000000 0.0000000 0.0000000 2.6914594 2 Tm 4.2531150 0.0000000 0.0000000 0.0000000 4.2531150 0.0000000 0.0000000 0.0000000 2.6914594 3 Br -1.4708818 0.0000000 0.0000000 0.0000000 -1.4708818 0.0000000 0.0000000 0.0000000 -0.8010744 4 Br -1.4708818 0.0000000 0.0000000 0.0000000 -1.4708818 0.0000000 0.0000000 0.0000000 -0.8010744 5 O -2.7822332 0.0000000 0.0000000 0.0000000 -2.7822332 0.0000000 0.0000000 0.0000000 -1.8903849 6 O -2.7822332 0.0000000 0.0000000 0.0000000 -2.7822332 0.0000000 0.0000000 0.0000000 -1.8903849 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) 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 23:34:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:34:27]------------------------- 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 3.738716070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.738716070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.466001320000000 Atomic positions (fractional): 1 Tm 0.00000000000000 0.50000000000000 0.13064653299822 168.934 2 Tm 0.50000000000000 0.00000000000000 0.86935346700178 168.934 3 Br 0.00000000000000 0.50000000000000 0.67670561007251 79.904 4 Br 0.50000000000000 0.00000000000000 0.32329438992749 79.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.216148210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.216148210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.932002640000000 Atomic positions (fractional): 1 Tm 0.00000000000000 0.16666666666667 0.06532326649911 168.934 > 1 2 Tm 0.33333333333333 0.16666666666667 0.06532326649911 168.934 > 1 3 Tm 0.66666666666667 0.16666666666667 0.06532326649911 168.934 > 1 4 Tm 0.00000000000000 0.50000000000000 0.06532326649911 168.934 > 1 5 Tm 0.33333333333333 0.50000000000000 0.06532326649911 168.934 > 1 6 Tm 0.66666666666667 0.50000000000000 0.06532326649911 168.934 > 1 7 Tm 0.00000000000000 0.83333333333333 0.06532326649911 168.934 > 1 8 Tm 0.33333333333333 0.83333333333333 0.06532326649911 168.934 > 1 9 Tm 0.66666666666667 0.83333333333333 0.06532326649911 168.934 > 1 10 Tm 0.00000000000000 0.16666666666667 0.56532326649911 168.934 > 1 11 Tm 0.33333333333333 0.16666666666667 0.56532326649911 168.934 > 1 12 Tm 0.66666666666667 0.16666666666667 0.56532326649911 168.934 > 1 13 Tm 0.00000000000000 0.50000000000000 0.56532326649911 168.934 > 1 14 Tm 0.33333333333333 0.50000000000000 0.56532326649911 168.934 > 1 15 Tm 0.66666666666667 0.50000000000000 0.56532326649911 168.934 > 1 16 Tm 0.00000000000000 0.83333333333333 0.56532326649911 168.934 > 1 17 Tm 0.33333333333333 0.83333333333333 0.56532326649911 168.934 > 1 18 Tm 0.66666666666667 0.83333333333333 0.56532326649911 168.934 > 1 19 Tm 0.16666666666667 0.00000000000000 0.43467673350089 168.934 > 19 20 Tm 0.50000000000000 0.00000000000000 0.43467673350089 168.934 > 19 21 Tm 0.83333333333333 0.00000000000000 0.43467673350089 168.934 > 19 22 Tm 0.16666666666667 0.33333333333333 0.43467673350089 168.934 > 19 23 Tm 0.50000000000000 0.33333333333333 0.43467673350089 168.934 > 19 24 Tm 0.83333333333333 0.33333333333333 0.43467673350089 168.934 > 19 25 Tm 0.16666666666667 0.66666666666667 0.43467673350089 168.934 > 19 26 Tm 0.50000000000000 0.66666666666667 0.43467673350089 168.934 > 19 27 Tm 0.83333333333333 0.66666666666667 0.43467673350089 168.934 > 19 28 Tm 0.16666666666667 0.00000000000000 0.93467673350089 168.934 > 19 29 Tm 0.50000000000000 0.00000000000000 0.93467673350089 168.934 > 19 30 Tm 0.83333333333333 0.00000000000000 0.93467673350089 168.934 > 19 31 Tm 0.16666666666667 0.33333333333333 0.93467673350089 168.934 > 19 32 Tm 0.50000000000000 0.33333333333333 0.93467673350089 168.934 > 19 33 Tm 0.83333333333333 0.33333333333333 0.93467673350089 168.934 > 19 34 Tm 0.16666666666667 0.66666666666667 0.93467673350089 168.934 > 19 35 Tm 0.50000000000000 0.66666666666667 0.93467673350089 168.934 > 19 36 Tm 0.83333333333333 0.66666666666667 0.93467673350089 168.934 > 19 37 Br 0.00000000000000 0.16666666666667 0.33835280503626 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.33835280503626 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.33835280503626 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.33835280503626 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.33835280503626 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.33835280503626 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.33835280503626 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.33835280503626 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.33835280503626 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.83835280503626 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.83835280503626 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.83835280503626 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.83835280503626 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.83835280503626 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.83835280503626 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.83835280503626 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.83835280503626 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.83835280503626 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.16164719496374 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.16164719496374 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.16164719496374 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.16164719496374 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.16164719496374 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.16164719496374 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.16164719496374 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.16164719496374 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.16164719496374 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.66164719496374 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.66164719496374 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.66164719496374 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.66164719496374 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.66164719496374 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.66164719496374 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.66164719496374 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.66164719496374 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.66164719496374 79.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5061726 0.0000000 0.0000000 0.0000000 4.5061726 0.0000000 0.0000000 0.0000000 3.6892175 -------------------------- Born effective charges -------------------------- 1 Tm 4.2531150 0.0000000 0.0000000 0.0000000 4.2531150 0.0000000 0.0000000 0.0000000 2.6914594 2 Tm 4.2531150 0.0000000 0.0000000 0.0000000 4.2531150 0.0000000 0.0000000 0.0000000 2.6914594 3 Br -1.4708818 0.0000000 0.0000000 0.0000000 -1.4708818 0.0000000 0.0000000 0.0000000 -0.8010744 4 Br -1.4708818 0.0000000 0.0000000 0.0000000 -1.4708818 0.0000000 0.0000000 0.0000000 -0.8010744 5 O -2.7822332 0.0000000 0.0000000 0.0000000 -2.7822332 0.0000000 0.0000000 0.0000000 -1.8903849 6 O -2.7822332 0.0000000 0.0000000 0.0000000 -2.7822332 0.0000000 0.0000000 0.0000000 -1.8903849 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.85, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( -0.000 0.000 -0.000) 0.000 1.987 ( -0.000 0.000 0.000) 0.000 1.987 ( 0.000 -0.000 0.000) 0.000 3.550 ( -0.000 0.000 0.000) 0.000 3.550 ( -0.000 0.000 -0.000) 0.000 3.558 ( 0.000 -0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 -0.000 0.000) 0.000 12.004 ( 0.000 0.000 0.000) 0.000 12.004 ( -0.000 0.000 0.000) 0.000 12.058 ( 0.000 -0.000 0.000) 0.000 16.239 ( -0.000 0.000 -0.000) 0.000 17.230 ( 0.000 0.000 0.000) 0.000 17.230 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 14.854 0.000 0.000) 14.854 0.544 ( 25.056 0.000 0.000) 25.056 0.917 ( 43.305 0.000 0.000) 43.305 1.937 ( -1.496 0.000 0.000) 1.496 2.005 ( 1.909 0.000 0.000) 1.909 2.075 ( 11.166 0.000 0.000) 11.166 3.013 ( -1.717 0.000 0.000) 1.717 3.539 ( -1.068 0.000 0.000) 1.068 3.628 ( 6.301 0.000 0.000) 6.301 3.634 ( 4.803 0.000 0.000) 4.803 3.968 ( 9.139 0.000 0.000) 9.139 5.718 ( -5.821 0.000 0.000) 5.821 12.051 ( -0.572 0.000 0.000) 0.572 12.108 ( 10.005 0.000 0.000) 10.005 15.623 ( 8.034 0.000 0.000) 8.034 16.003 ( -20.975 0.000 0.000) 20.975 17.175 ( -5.369 0.000 0.000) 5.369 17.302 ( 5.378 0.000 0.000) 5.378 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 21.822 0.000 0.000) 21.822 1.001 ( 18.649 0.000 0.000) 18.649 1.755 ( 37.409 0.000 0.000) 37.409 1.892 ( -2.774 0.000 0.000) 2.774 2.078 ( 5.567 0.000 0.000) 5.567 2.368 ( 16.261 0.000 0.000) 16.261 2.978 ( -1.380 0.000 0.000) 1.380 3.506 ( -2.143 0.000 0.000) 2.143 3.650 ( -2.459 0.000 0.000) 2.459 3.790 ( 8.704 0.000 0.000) 8.704 4.315 ( 22.354 0.000 0.000) 22.354 5.564 ( -8.340 0.000 0.000) 8.340 12.039 ( -0.384 0.000 0.000) 0.384 12.408 ( 18.880 0.000 0.000) 18.880 15.453 ( -31.068 0.000 0.000) 31.068 15.833 ( 11.527 0.000 0.000) 11.527 17.010 ( -10.659 0.000 0.000) 10.659 17.396 ( 3.020 0.000 0.000) 3.020 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 24.800 0.000 0.000) 24.800 1.294 ( 9.840 0.000 0.000) 9.840 1.826 ( -3.641 0.000 0.000) 3.641 2.245 ( 10.548 0.000 0.000) 10.548 2.430 ( 27.755 0.000 0.000) 27.755 2.707 ( 15.959 0.000 0.000) 15.959 2.961 ( -0.250 0.000 0.000) 0.250 3.451 ( -3.254 0.000 0.000) 3.254 3.571 ( -4.658 0.000 0.000) 4.658 3.947 ( 5.314 0.000 0.000) 5.314 4.801 ( 23.582 0.000 0.000) 23.582 5.419 ( -4.433 0.000 0.000) 4.433 12.045 ( 1.175 0.000 0.000) 1.175 12.870 ( 25.691 0.000 0.000) 25.691 14.770 ( -34.449 0.000 0.000) 34.449 16.069 ( 11.033 0.000 0.000) 11.033 16.738 ( -15.777 0.000 0.000) 15.777 17.413 ( -1.528 0.000 0.000) 1.528 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 4.153 0.000 0.000) 4.153 1.607 ( 25.380 0.000 0.000) 25.380 1.746 ( -3.970 0.000 0.000) 3.970 2.489 ( 12.536 0.000 0.000) 12.536 2.870 ( 12.441 0.000 0.000) 12.441 2.984 ( 5.118 0.000 0.000) 5.118 3.004 ( 12.558 0.000 0.000) 12.558 3.371 ( -4.460 0.000 0.000) 4.460 3.473 ( -4.634 0.000 0.000) 4.634 3.956 ( -5.097 0.000 0.000) 5.097 5.248 ( 19.222 0.000 0.000) 19.222 5.426 ( 5.174 0.000 0.000) 5.174 12.100 ( 4.460 0.000 0.000) 4.460 13.447 ( 29.913 0.000 0.000) 29.913 14.067 ( -33.211 0.000 0.000) 33.211 16.283 ( 9.887 0.000 0.000) 9.887 16.363 ( -20.600 0.000 0.000) 20.600 17.332 ( -6.200 0.000 0.000) 6.200 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 2.352 0.000 0.000) 2.352 1.666 ( -3.742 0.000 0.000) 3.742 2.118 ( 23.860 0.000 0.000) 23.860 2.739 ( 11.456 0.000 0.000) 11.456 2.927 ( -1.110 0.000 0.000) 1.110 3.190 ( 9.002 0.000 0.000) 9.002 3.214 ( 7.770 0.000 0.000) 7.770 3.266 ( -5.850 0.000 0.000) 5.850 3.392 ( -2.894 0.000 0.000) 2.894 3.759 ( -12.711 0.000 0.000) 12.711 5.574 ( 12.184 0.000 0.000) 12.184 5.588 ( 8.904 0.000 0.000) 8.904 12.240 ( 9.475 0.000 0.000) 9.475 13.425 ( -28.821 0.000 0.000) 28.821 14.083 ( 31.520 0.000 0.000) 31.520 15.893 ( -24.941 0.000 0.000) 24.941 16.486 ( 10.097 0.000 0.000) 10.097 17.165 ( -9.836 0.000 0.000) 9.836 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 2.415 0.000 0.000) 2.415 1.595 ( -3.101 0.000 0.000) 3.101 2.565 ( 18.707 0.000 0.000) 18.707 2.845 ( -8.048 0.000 0.000) 8.048 2.955 ( 9.459 0.000 0.000) 9.459 3.129 ( -7.511 0.000 0.000) 7.511 3.313 ( 3.138 0.000 0.000) 3.138 3.322 ( 2.516 0.000 0.000) 2.516 3.372 ( 1.734 0.000 0.000) 1.734 3.500 ( -10.647 0.000 0.000) 10.647 5.733 ( 4.270 0.000 0.000) 4.270 5.740 ( 3.830 0.000 0.000) 3.830 12.498 ( 15.801 0.000 0.000) 15.801 12.894 ( -22.613 0.000 0.000) 22.613 14.729 ( 30.873 0.000 0.000) 30.873 15.342 ( -28.505 0.000 0.000) 28.505 16.705 ( 11.205 0.000 0.000) 11.205 16.941 ( -11.519 0.000 0.000) 11.519 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 10.410 10.410 0.000) 14.721 0.769 ( 18.439 18.439 0.000) 26.077 1.245 ( 26.538 26.538 0.000) 37.530 2.004 ( 1.001 1.001 0.000) 1.416 2.055 ( 4.704 4.704 0.000) 6.653 2.065 ( 5.079 5.079 0.000) 7.183 3.040 ( 0.307 0.307 0.000) 0.434 3.559 ( -0.255 -0.255 0.000) 0.361 3.702 ( 6.611 6.611 0.000) 9.349 3.733 ( 8.509 8.509 0.000) 12.033 3.988 ( 4.265 4.265 0.000) 6.032 5.664 ( -5.015 -5.015 0.000) 7.092 11.940 ( -3.122 -3.122 0.000) 4.415 12.043 ( -0.636 -0.636 0.000) 0.899 15.808 ( -18.121 -18.121 0.000) 25.628 15.895 ( 16.159 16.159 0.000) 22.852 16.998 ( -11.291 -11.291 0.000) 15.967 17.459 ( 8.807 8.807 0.000) 12.455 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 20.247 4.668 0.000) 20.778 1.176 ( 18.719 14.298 0.000) 23.555 1.811 ( 24.154 7.762 0.000) 25.370 2.018 ( -2.496 11.432 0.000) 11.701 2.091 ( 10.118 0.550 0.000) 10.133 2.354 ( 16.288 -1.310 0.000) 16.340 3.024 ( -1.182 2.955 0.000) 3.183 3.531 ( -2.098 0.315 0.000) 2.122 3.786 ( -2.694 14.412 0.000) 14.662 3.864 ( 8.184 6.576 0.000) 10.499 4.283 ( 22.010 -3.067 0.000) 22.223 5.533 ( -6.883 -2.737 0.000) 7.408 12.006 ( 1.243 -7.308 0.000) 7.413 12.091 ( 11.911 -16.496 0.000) 20.346 15.308 ( -29.125 -13.832 0.000) 32.243 16.195 ( 13.487 26.864 0.000) 30.060 16.737 ( -14.350 -19.486 0.000) 24.200 17.608 ( 5.295 13.592 0.000) 14.587 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 23.436 1.808 0.000) 23.505 1.473 ( 9.554 15.781 0.000) 18.447 1.963 ( -2.719 12.208 0.000) 12.507 2.138 ( 12.796 -5.647 0.000) 13.987 2.492 ( 23.039 2.520 0.000) 23.176 2.694 ( 15.989 -1.236 0.000) 16.037 3.006 ( -0.454 3.545 0.000) 3.574 3.478 ( -2.935 0.530 0.000) 2.982 3.693 ( -5.679 13.087 0.000) 14.266 3.997 ( 3.588 4.317 0.000) 5.613 4.769 ( 23.686 -3.023 0.000) 23.879 5.423 ( -2.742 0.508 0.000) 2.789 12.011 ( 0.757 -3.673 0.000) 3.751 12.470 ( 22.907 -30.496 0.000) 38.141 14.657 ( -33.237 -10.868 0.000) 34.969 16.399 ( -18.646 -25.700 0.000) 31.752 16.454 ( 11.668 30.494 0.000) 32.650 17.670 ( 0.634 17.852 0.000) 17.863 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 19.527 -0.873 0.000) 19.546 1.592 ( 3.134 14.658 0.000) 14.990 1.932 ( 1.699 14.063 0.000) 14.165 2.420 ( 14.026 -4.807 0.000) 14.826 2.903 ( 15.780 0.805 0.000) 15.801 2.991 ( 12.559 -1.154 0.000) 12.612 3.008 ( 1.149 3.047 0.000) 3.257 3.415 ( -3.102 1.156 0.000) 3.310 3.564 ( -6.773 10.993 0.000) 12.912 3.972 ( -6.239 1.418 0.000) 6.398 5.219 ( 19.452 -2.664 0.000) 19.633 5.452 ( 5.529 2.628 0.000) 6.122 12.057 ( 4.004 -4.277 0.000) 5.859 13.000 ( 28.075 -35.936 0.000) 45.603 13.975 ( -32.396 -8.918 0.000) 33.601 15.969 ( -23.089 -30.726 0.000) 38.434 16.678 ( 10.279 31.710 0.000) 33.335 17.634 ( -4.088 21.848 0.000) 22.227 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 1.503 12.919 0.000) 13.006 1.735 ( -0.130 5.929 0.000) 5.931 2.183 ( 19.967 6.733 0.000) 21.071 2.683 ( 10.593 -3.330 0.000) 11.104 3.011 ( 1.248 5.976 0.000) 6.105 3.179 ( 9.274 -0.992 0.000) 9.327 3.199 ( 7.434 -1.052 0.000) 7.508 3.356 ( -2.692 4.033 0.000) 4.849 3.422 ( -6.445 6.556 0.000) 9.193 3.765 ( -12.761 0.655 0.000) 12.777 5.551 ( 12.558 -2.082 0.000) 12.730 5.607 ( 8.084 1.888 0.000) 8.301 12.189 ( 9.065 -5.030 0.000) 10.367 13.346 ( -28.242 -7.569 0.000) 29.239 13.607 ( 30.522 -38.746 0.000) 49.324 15.453 ( -26.942 -34.901 0.000) 44.090 16.887 ( 10.165 31.852 0.000) 33.434 17.507 ( -7.962 25.560 0.000) 26.771 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 1.604 11.418 0.000) 11.530 1.703 ( -1.983 9.670 0.000) 9.871 2.578 ( 16.441 1.888 0.000) 16.549 2.788 ( -2.472 -2.324 0.000) 3.393 3.077 ( 6.081 8.323 0.000) 10.308 3.226 ( -6.768 7.936 0.000) 10.430 3.308 ( 3.330 -0.489 0.000) 3.366 3.320 ( 1.651 0.587 0.000) 1.752 3.371 ( 1.826 -0.043 0.000) 1.826 3.505 ( -10.922 0.628 0.000) 10.940 5.727 ( 4.411 -1.173 0.000) 4.564 5.735 ( 3.434 0.194 0.000) 3.439 12.439 ( 15.408 -5.773 0.000) 16.454 12.826 ( -22.168 -6.576 0.000) 23.123 14.242 ( 30.942 -39.381 0.000) 50.082 14.868 ( -29.677 -37.963 0.000) 48.186 17.101 ( 10.627 30.884 0.000) 32.661 17.317 ( -10.190 28.707 0.000) 30.462 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 14.749 14.749 0.000) 20.858 1.508 ( 17.376 17.376 0.000) 24.573 2.088 ( 3.271 3.271 0.000) 4.626 2.102 ( 15.183 15.183 0.000) 21.472 2.307 ( 7.141 7.141 0.000) 10.099 2.328 ( 7.234 7.234 0.000) 10.230 3.063 ( 0.839 0.839 0.000) 1.186 3.512 ( -1.739 -1.739 0.000) 2.459 4.013 ( 6.507 6.507 0.000) 9.202 4.187 ( 4.347 4.347 0.000) 6.148 4.198 ( 13.342 13.342 0.000) 18.868 5.471 ( -2.667 -2.667 0.000) 3.771 11.746 ( -6.186 -6.186 0.000) 8.748 12.013 ( -0.833 -0.833 0.000) 1.179 14.905 ( -24.616 -24.616 0.000) 34.812 16.302 ( -22.450 -22.450 0.000) 31.750 16.711 ( 21.752 21.752 0.000) 30.761 17.858 ( 10.206 10.206 0.000) 14.433 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 19.946 9.440 0.000) 22.067 1.853 ( 13.558 18.701 0.000) 23.099 2.111 ( 4.514 4.323 0.000) 6.250 2.274 ( -1.745 16.980 0.000) 17.069 2.511 ( 19.916 0.070 0.000) 19.916 2.661 ( 16.153 -1.803 0.000) 16.254 3.072 ( 0.345 2.470 0.000) 2.493 3.468 ( -2.484 -1.187 0.000) 2.753 4.049 ( -7.892 18.782 0.000) 20.372 4.086 ( -0.085 3.229 0.000) 3.230 4.694 ( 24.080 -3.132 0.000) 24.283 5.452 ( 1.399 2.663 0.000) 3.008 11.765 ( 5.733 -20.761 0.000) 21.538 12.040 ( 4.905 -6.785 0.000) 8.372 14.334 ( -29.975 -20.136 0.000) 36.110 15.813 ( -25.210 -30.264 0.000) 39.388 17.088 ( 15.259 28.322 0.000) 32.171 18.019 ( 5.288 15.172 0.000) 16.067 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 18.189 6.140 0.000) 19.198 1.967 ( 0.554 20.077 0.000) 20.085 2.265 ( 1.719 17.477 0.000) 17.561 2.356 ( 15.808 -0.381 0.000) 15.812 2.884 ( 15.862 -1.885 0.000) 15.974 2.962 ( 12.738 -1.542 0.000) 12.831 3.085 ( 1.091 3.427 0.000) 3.597 3.415 ( -2.503 -0.604 0.000) 2.575 3.871 ( -9.228 16.659 0.000) 19.044 4.002 ( -7.803 1.041 0.000) 7.873 5.154 ( 19.999 -3.037 0.000) 20.228 5.532 ( 5.915 5.007 0.000) 7.750 11.886 ( 5.537 -15.187 0.000) 16.165 12.281 ( 18.574 -26.836 0.000) 32.637 13.707 ( -30.142 -16.787 0.000) 34.501 15.262 ( -28.403 -36.586 0.000) 46.317 17.358 ( 11.409 31.427 0.000) 33.434 18.075 ( 0.297 19.865 0.000) 19.867 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 6.947 8.153 0.000) 10.712 1.963 ( -0.445 17.382 0.000) 17.387 2.399 ( 11.724 13.607 0.000) 17.961 2.652 ( 11.680 0.964 0.000) 11.720 3.125 ( 3.176 4.577 0.000) 5.571 3.152 ( 10.053 -1.461 0.000) 10.158 3.174 ( 7.803 -1.247 0.000) 7.902 3.372 ( -1.408 -0.212 0.000) 1.424 3.674 ( -9.783 14.389 0.000) 17.400 3.789 ( -12.106 1.670 0.000) 12.221 5.501 ( 13.472 -2.397 0.000) 13.684 5.664 ( 5.969 3.518 0.000) 6.929 12.025 ( 8.705 -11.540 0.000) 14.455 12.756 ( 26.639 -39.420 0.000) 47.577 13.118 ( -26.621 -14.388 0.000) 30.260 14.649 ( -30.991 -41.326 0.000) 51.656 17.571 ( 9.610 32.017 0.000) 33.428 18.036 ( -3.985 24.192 0.000) 24.519 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 0.950 12.867 0.000) 12.902 1.955 ( -0.284 15.426 0.000) 15.429 2.666 ( 11.460 6.876 0.000) 13.365 2.787 ( 0.534 2.496 0.000) 2.552 3.228 ( 6.364 4.756 0.000) 7.945 3.282 ( 2.389 -0.626 0.000) 2.469 3.302 ( 4.969 0.647 0.000) 5.011 3.365 ( 0.405 -0.145 0.000) 0.430 3.484 ( -7.257 12.124 0.000) 14.130 3.543 ( -10.416 3.675 0.000) 11.046 5.701 ( 5.877 -1.122 0.000) 5.983 5.745 ( 1.316 0.934 0.000) 1.614 12.261 ( 14.527 -11.504 0.000) 18.530 12.627 ( -20.952 -12.632 0.000) 24.466 13.350 ( 30.602 -44.015 0.000) 53.608 13.998 ( -31.937 -44.118 0.000) 54.464 17.759 ( 8.587 30.704 0.000) 31.882 17.921 ( -6.966 27.938 0.000) 28.793 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 15.379 15.379 0.000) 21.749 2.153 ( 11.415 11.415 0.000) 16.144 2.309 ( 9.734 9.734 0.000) 13.767 2.562 ( 8.239 8.239 0.000) 11.652 2.612 ( 7.390 7.390 0.000) 10.450 2.640 ( 7.891 7.891 0.000) 11.159 3.109 ( 1.418 1.418 0.000) 2.005 3.436 ( -1.804 -1.804 0.000) 2.552 4.100 ( -2.156 -2.156 0.000) 3.049 4.287 ( 0.260 0.260 0.000) 0.367 4.770 ( 13.827 13.827 0.000) 19.554 5.534 ( 5.084 5.084 0.000) 7.190 11.456 ( -7.440 -7.440 0.000) 10.522 11.968 ( -1.511 -1.511 0.000) 2.137 13.853 ( -25.878 -25.878 0.000) 36.597 15.171 ( -32.091 -32.091 0.000) 45.384 17.583 ( 19.876 19.876 0.000) 28.109 18.279 ( 10.019 10.019 0.000) 14.169 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 15.741 11.569 0.000) 19.535 2.301 ( 1.262 8.825 0.000) 8.914 2.490 ( 12.120 15.962 0.000) 20.042 2.622 ( 1.431 16.592 0.000) 16.653 2.847 ( 15.531 -1.334 0.000) 15.588 2.936 ( 13.067 -0.690 0.000) 13.085 3.140 ( 1.821 2.079 0.000) 2.764 3.397 ( -1.915 -1.114 0.000) 2.215 4.002 ( -6.977 -1.157 0.000) 7.073 4.161 ( -9.528 9.397 0.000) 13.383 5.138 ( 18.540 2.900 0.000) 18.766 5.648 ( 5.566 5.865 0.000) 8.086 11.452 ( 6.174 -20.322 0.000) 21.239 11.981 ( 3.339 -7.586 0.000) 8.288 13.301 ( -27.029 -22.208 0.000) 34.983 14.495 ( -33.517 -37.543 0.000) 50.328 17.921 ( 13.467 23.072 0.000) 26.715 18.430 ( 4.648 14.361 0.000) 15.095 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 9.764 10.258 0.000) 14.162 2.289 ( -1.352 13.145 0.000) 13.214 2.703 ( 6.552 14.980 0.000) 16.350 2.745 ( 10.834 8.209 0.000) 13.593 3.128 ( 11.036 -0.325 0.000) 11.041 3.156 ( 8.237 -0.241 0.000) 8.241 3.197 ( 4.306 2.469 0.000) 4.963 3.363 ( -1.150 -0.634 0.000) 1.313 3.828 ( -9.437 1.877 0.000) 9.622 3.944 ( -11.104 10.579 0.000) 15.337 5.476 ( 13.763 0.583 0.000) 13.776 5.746 ( 3.544 4.258 0.000) 5.540 11.664 ( 13.189 -23.134 0.000) 26.629 12.137 ( 12.737 -19.494 0.000) 23.286 12.767 ( -24.299 -19.301 0.000) 31.032 13.798 ( -33.955 -40.712 0.000) 53.013 18.154 ( 9.505 24.243 0.000) 26.040 18.475 ( -0.132 18.209 0.000) 18.209 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 3.765 11.821 0.000) 12.406 2.256 ( -1.860 13.152 0.000) 13.283 2.851 ( 5.930 10.335 0.000) 11.915 2.889 ( 2.665 6.944 0.000) 7.438 3.260 ( 3.488 0.361 0.000) 3.506 3.274 ( 2.870 0.264 0.000) 2.882 3.340 ( 6.027 1.870 0.000) 6.311 3.359 ( 1.067 -0.274 0.000) 1.101 3.656 ( -4.947 6.527 0.000) 8.190 3.724 ( -9.392 10.244 0.000) 13.898 5.693 ( 7.252 0.661 0.000) 7.282 5.776 ( -0.989 2.088 0.000) 2.311 11.959 ( 15.420 -18.235 0.000) 23.881 12.315 ( -19.553 -17.363 0.000) 26.149 12.526 ( 24.698 -34.216 0.000) 42.199 13.116 ( -31.697 -40.560 0.000) 51.477 18.320 ( 6.759 23.548 0.000) 24.498 18.431 ( -3.900 21.386 0.000) 21.739 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 12.774 12.774 0.000) 18.065 2.433 ( 5.120 5.120 0.000) 7.241 2.845 ( 5.929 5.929 0.000) 8.385 2.866 ( 13.817 13.817 0.000) 19.540 2.896 ( 6.204 6.204 0.000) 8.774 2.977 ( 8.496 8.496 0.000) 12.016 3.179 ( 1.995 1.995 0.000) 2.822 3.371 ( -1.321 -1.321 0.000) 1.868 3.952 ( -3.728 -3.728 0.000) 5.272 4.216 ( -3.374 -3.374 0.000) 4.772 5.294 ( 11.249 11.249 0.000) 15.908 5.759 ( 4.659 4.659 0.000) 6.589 11.181 ( -5.308 -5.308 0.000) 7.507 11.871 ( -3.397 -3.397 0.000) 4.804 12.820 ( -23.756 -23.756 0.000) 33.597 13.728 ( -36.815 -36.815 0.000) 52.065 18.313 ( 15.390 15.390 0.000) 21.765 18.664 ( 8.473 8.473 0.000) 11.982 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 9.141 10.623 0.000) 14.015 2.497 ( 1.011 7.567 0.000) 7.635 2.940 ( 5.670 8.400 0.000) 10.134 2.974 ( 4.046 10.266 0.000) 11.034 3.173 ( 11.359 5.744 0.000) 12.728 3.186 ( 8.876 4.008 0.000) 9.739 3.237 ( 4.757 1.745 0.000) 5.067 3.347 ( -0.781 -0.861 0.000) 1.163 3.855 ( -5.271 0.535 0.000) 5.298 4.077 ( -8.978 2.170 0.000) 9.236 5.539 ( 11.347 5.404 0.000) 12.568 5.829 ( 1.882 3.544 0.000) 4.012 11.229 ( 9.461 -16.001 0.000) 18.589 11.851 ( 1.877 -10.499 0.000) 10.665 12.349 ( -21.586 -20.586 0.000) 29.828 12.992 ( -34.187 -37.276 0.000) 50.579 18.569 ( 9.773 16.280 0.000) 18.988 18.782 ( 3.094 11.698 0.000) 12.100 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 4.383 9.896 0.000) 10.823 2.487 ( -1.656 9.336 0.000) 9.481 3.036 ( 2.955 6.354 0.000) 7.008 3.047 ( 1.973 7.727 0.000) 7.975 3.279 ( 2.727 1.283 0.000) 3.014 3.303 ( 1.154 1.864 0.000) 2.192 3.368 ( 3.821 2.341 0.000) 4.481 3.391 ( 4.473 4.098 0.000) 6.067 3.776 ( -0.337 4.607 0.000) 4.619 3.883 ( -8.944 4.978 0.000) 10.236 5.732 ( 7.129 3.041 0.000) 7.750 5.828 ( -2.203 2.740 0.000) 3.516 11.534 ( 18.753 -20.780 0.000) 27.991 11.934 ( -19.334 -18.860 0.000) 27.010 11.975 ( 11.258 -20.382 0.000) 23.285 12.358 ( -26.020 -32.744 0.000) 41.824 18.725 ( 5.507 15.852 0.000) 16.781 18.797 ( -1.484 14.232 0.000) 14.309 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 7.663 7.663 0.000) 10.837 2.609 ( 3.348 3.348 0.000) 4.734 3.062 ( 4.562 4.562 0.000) 6.452 3.110 ( 4.105 4.105 0.000) 5.806 3.263 ( 1.746 1.746 0.000) 2.469 3.306 ( 2.725 2.725 0.000) 3.854 3.351 ( 4.748 4.748 0.000) 6.715 3.364 ( 9.939 9.939 0.000) 14.056 3.847 ( -1.156 -1.156 0.000) 1.634 4.048 ( -4.329 -4.329 0.000) 6.122 5.676 ( 7.160 7.160 0.000) 10.126 5.882 ( 1.398 1.398 0.000) 1.977 11.057 ( -0.485 -0.485 0.000) 0.685 11.682 ( -5.689 -5.689 0.000) 8.046 11.950 ( -17.782 -17.782 0.000) 25.148 12.278 ( -31.546 -31.546 0.000) 44.613 18.834 ( 9.780 9.780 0.000) 13.832 18.960 ( 5.703 5.703 0.000) 8.066 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 3.554 6.461 0.000) 7.374 2.638 ( -0.333 5.220 0.000) 5.230 3.140 ( 2.762 4.140 0.000) 4.977 3.163 ( 0.758 4.170 0.000) 4.239 3.295 ( 1.222 0.305 0.000) 1.260 3.308 ( -0.249 -0.688 0.000) 0.732 3.487 ( 5.487 7.602 0.000) 9.375 3.520 ( 3.548 7.527 0.000) 8.321 3.836 ( 1.457 1.205 0.000) 1.891 3.929 ( -6.364 -0.272 0.000) 6.370 5.807 ( 5.179 3.858 0.000) 6.458 5.879 ( -1.770 2.024 0.000) 2.689 11.201 ( 13.896 -10.220 0.000) 17.250 11.580 ( -20.353 -14.541 0.000) 25.014 11.633 ( 1.392 -13.411 0.000) 13.483 11.774 ( -14.328 -23.961 0.000) 27.918 18.980 ( 4.487 9.125 0.000) 10.168 19.022 ( 0.425 7.735 0.000) 7.747 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( 2.405 2.405 0.000) 3.402 2.702 ( 1.143 1.143 0.000) 1.617 3.211 ( 2.489 2.489 0.000) 3.519 3.226 ( 1.438 1.438 0.000) 2.034 3.294 ( -0.398 -0.398 0.000) 0.563 3.296 ( -0.222 -0.222 0.000) 0.314 3.627 ( 5.097 5.097 0.000) 7.209 3.650 ( 3.653 3.653 0.000) 5.167 3.842 ( 0.365 0.365 0.000) 0.516 3.887 ( -3.210 -3.210 0.000) 4.539 5.875 ( 2.472 2.472 0.000) 3.496 5.902 ( -0.027 -0.027 0.000) 0.038 11.133 ( 3.514 3.514 0.000) 4.970 11.320 ( -12.905 -12.905 0.000) 18.250 11.427 ( -6.826 -6.826 0.000) 9.654 11.431 ( -5.710 -5.710 0.000) 8.075 19.107 ( 3.367 3.367 0.000) 4.762 19.121 ( 2.019 2.019 0.000) 2.855 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( -0.000 -0.000 10.075) 10.075 0.214 ( 0.000 0.000 10.075) 10.075 0.255 ( -0.000 0.000 11.870) 11.870 1.867 ( -0.000 -0.000 -5.032) 5.032 1.867 ( 0.000 0.000 -5.032) 5.032 2.058 ( 0.000 0.000 3.659) 3.659 2.058 ( 0.000 0.000 3.659) 3.659 3.514 ( 0.000 0.000 -3.977) 3.977 3.550 ( 0.000 0.000 -0.026) 0.026 3.550 ( -0.000 -0.000 -0.026) 0.026 4.354 ( 0.000 0.000 2.423) 2.423 5.782 ( 0.000 0.000 0.085) 0.085 12.005 ( 0.000 0.000 0.110) 0.110 12.005 ( -0.000 -0.000 0.110) 0.110 12.058 ( -0.000 0.000 0.002) 0.002 17.230 ( 0.000 0.000 -0.010) 0.010 17.230 ( 0.000 -0.000 -0.010) 0.010 17.770 ( -0.000 -0.000 0.116) 0.116 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 7.751 0.000 5.946) 9.769 0.590 ( 23.577 0.000 4.107) 23.932 0.942 ( 41.874 0.000 2.304) 41.937 1.861 ( -0.628 0.000 -5.051) 5.089 2.056 ( 12.004 0.000 -2.334) 12.229 2.064 ( 0.874 0.000 3.508) 3.615 2.654 ( 22.899 0.000 -21.764) 31.592 3.480 ( -0.242 0.000 -5.435) 5.440 3.539 ( -1.062 0.000 -0.020) 1.062 3.659 ( 8.177 0.000 0.501) 8.193 4.252 ( 0.532 0.000 13.630) 13.641 5.705 ( -5.997 0.000 -0.857) 6.058 12.051 ( -0.543 0.000 0.030) 0.544 12.109 ( 9.990 0.000 0.095) 9.990 13.915 ( 89.764 0.000 -69.361) 113.439 16.826 ( -44.086 0.000 15.898) 46.865 17.175 ( -5.369 0.000 -0.010) 5.369 17.429 ( -4.220 0.000 8.905) 9.854 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 20.013 0.000 -1.006) 20.038 1.034 ( 18.468 0.000 3.088) 18.724 1.763 ( 36.893 0.000 0.809) 36.902 1.838 ( -1.662 0.000 -4.533) 4.828 2.111 ( 4.215 0.000 2.522) 4.912 2.360 ( 16.541 0.000 -0.919) 16.566 2.892 ( 4.654 0.000 -7.724) 9.018 3.506 ( -2.134 0.000 -0.005) 2.134 3.537 ( 4.009 0.000 -8.258) 9.179 3.784 ( 3.867 0.000 0.279) 3.877 4.461 ( 18.051 0.000 10.623) 20.945 5.556 ( -7.900 0.000 -0.754) 7.936 12.040 ( -0.359 0.000 0.089) 0.370 12.408 ( 18.855 0.000 0.056) 18.855 15.055 ( 24.832 0.000 -27.542) 37.084 15.981 ( -29.892 0.000 6.900) 30.678 17.010 ( -10.659 0.000 -0.010) 10.659 17.429 ( 0.837 0.000 2.444) 2.583 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 24.352 0.000 -2.886) 24.522 1.323 ( 9.577 0.000 2.842) 9.990 1.791 ( -2.838 0.000 -3.253) 4.317 2.255 ( 9.805 0.000 0.949) 9.851 2.428 ( 27.139 0.000 -0.212) 27.139 2.699 ( 15.660 0.000 -0.765) 15.679 2.948 ( 1.995 0.000 -1.155) 2.305 3.451 ( -3.247 0.000 0.011) 3.247 3.562 ( -1.876 0.000 -1.170) 2.211 3.872 ( 4.288 0.000 -5.780) 7.197 4.890 ( 21.766 0.000 7.358) 22.976 5.419 ( -4.185 0.000 -0.030) 4.185 12.046 ( 1.155 0.000 0.099) 1.159 12.870 ( 25.666 0.000 0.009) 25.666 14.818 ( -33.606 0.000 4.861) 33.956 15.943 ( 14.627 0.000 -11.745) 18.759 16.738 ( -15.780 0.000 -0.014) 15.780 17.419 ( -2.183 0.000 0.508) 2.241 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 3.699 0.000 2.107) 4.257 1.572 ( 25.343 0.000 -3.248) 25.551 1.726 ( -3.441 0.000 -2.046) 4.003 2.491 ( 12.337 0.000 0.177) 12.338 2.848 ( 11.692 0.000 -1.979) 11.859 2.969 ( 10.079 0.000 -0.698) 10.104 3.029 ( 8.207 0.000 1.564) 8.355 3.372 ( -4.460 0.000 0.019) 4.460 3.494 ( -3.901 0.000 2.047) 4.406 3.891 ( -3.665 0.000 -5.922) 6.964 5.305 ( 17.711 0.000 5.023) 18.409 5.427 ( 5.319 0.000 0.139) 5.321 12.100 ( 4.382 0.000 0.004) 4.382 13.447 ( 29.896 0.000 -0.031) 29.896 14.095 ( -34.513 0.000 2.616) 34.612 16.232 ( 12.617 0.000 -4.709) 13.467 16.363 ( -20.606 0.000 -0.022) 20.606 17.332 ( -6.313 0.000 -0.044) 6.313 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 1.920 0.000 1.192) 2.260 1.655 ( -3.344 0.000 -1.129) 3.530 2.084 ( 24.043 0.000 -3.068) 24.237 2.739 ( 11.422 0.000 -0.006) 11.422 2.926 ( -0.562 0.000 -0.237) 0.610 3.169 ( 7.285 0.000 -1.593) 7.457 3.205 ( 6.819 0.000 -0.925) 6.882 3.266 ( -5.857 0.000 0.012) 5.857 3.429 ( -1.809 0.000 3.199) 3.675 3.729 ( -10.769 0.000 -2.845) 11.138 5.578 ( 9.716 0.000 0.323) 9.721 5.621 ( 10.614 0.000 2.973) 11.022 12.238 ( 9.382 0.000 -0.167) 9.384 13.432 ( -29.482 0.000 0.705) 29.490 14.083 ( 31.514 0.000 -0.053) 31.514 15.893 ( -24.948 0.000 -0.035) 24.948 16.472 ( 11.163 0.000 -1.261) 11.234 17.164 ( -9.767 0.000 -0.033) 9.767 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 2.038 0.000 0.372) 2.072 1.591 ( -2.744 0.000 -0.368) 2.768 2.539 ( 19.347 0.000 -2.371) 19.491 2.838 ( -8.994 0.000 -0.660) 9.018 2.954 ( 9.464 0.000 -0.024) 9.464 3.129 ( -7.522 0.000 -0.006) 7.522 3.254 ( 2.212 0.000 -3.527) 4.163 3.283 ( 0.393 0.000 -3.234) 3.257 3.434 ( 2.161 0.000 3.911) 4.468 3.522 ( -7.403 0.000 1.667) 7.589 5.738 ( 5.049 0.000 0.622) 5.087 5.763 ( 2.840 0.000 1.833) 3.380 12.495 ( 15.794 0.000 -0.280) 15.797 12.893 ( -22.836 0.000 -0.100) 22.837 14.728 ( 30.875 0.000 -0.057) 30.875 15.341 ( -28.511 0.000 -0.049) 28.511 16.704 ( 11.485 0.000 -0.085) 11.486 16.942 ( -11.488 0.000 0.098) 11.489 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 6.762 6.762 1.954) 9.760 0.792 ( 17.586 17.586 2.131) 24.962 1.265 ( 25.977 25.977 1.892) 36.786 1.934 ( 2.851 2.851 -4.480) 6.027 2.058 ( 5.794 5.794 -0.883) 8.241 2.108 ( 2.830 2.830 2.960) 4.978 2.838 ( 10.501 10.501 -16.028) 21.850 3.485 ( 1.588 1.588 -6.853) 7.212 3.597 ( 2.189 2.189 -0.985) 3.248 3.736 ( 8.620 8.620 0.245) 12.193 4.241 ( 1.362 1.362 13.701) 13.836 5.652 ( -4.840 -4.840 -0.942) 6.910 11.944 ( -2.956 -2.956 0.297) 4.191 12.043 ( -0.721 -0.721 -0.007) 1.020 14.720 ( 48.196 48.196 -51.849) 85.640 16.491 ( -28.021 -28.021 15.977) 42.727 16.998 ( -11.314 -11.314 -0.064) 16.001 17.522 ( 5.897 5.897 4.303) 9.384 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 19.113 3.414 -2.578) 19.586 1.194 ( 18.969 13.205 1.725) 23.177 1.815 ( 22.731 7.644 0.360) 23.985 1.956 ( 0.985 9.620 -4.272) 10.572 2.145 ( 7.571 3.051 3.541) 8.897 2.350 ( 16.170 -0.921 -0.450) 16.202 2.965 ( 2.660 5.044 -5.505) 7.926 3.517 ( -0.100 0.735 -2.228) 2.348 3.653 ( 3.839 9.035 -7.535) 12.376 3.880 ( 3.338 10.791 0.800) 11.324 4.424 ( 17.105 -3.379 10.156) 20.178 5.528 ( -6.507 -2.507 -0.519) 6.992 12.013 ( 0.579 -5.898 0.646) 5.961 12.085 ( 12.478 -17.616 -0.492) 21.593 15.254 ( -6.609 2.918 -5.282) 8.949 16.070 ( 0.138 15.185 -9.865) 18.108 16.738 ( -14.322 -19.648 0.035) 24.314 17.629 ( 4.046 12.920 1.535) 13.626 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 23.231 1.225 -3.635) 23.545 1.498 ( 9.716 15.304 2.367) 18.281 1.926 ( -1.472 11.689 -3.284) 12.230 2.144 ( 12.040 -5.121 0.384) 13.089 2.504 ( 21.923 3.095 1.096) 22.167 2.687 ( 15.703 -1.086 -0.612) 15.753 2.996 ( 1.142 3.797 -0.893) 4.065 3.485 ( -2.463 1.022 0.641) 2.742 3.674 ( -2.742 11.710 -2.210) 12.228 3.934 ( 2.244 6.166 -4.704) 8.074 4.849 ( 21.889 -3.927 6.632) 23.206 5.423 ( -2.585 0.568 0.045) 2.647 12.014 ( 0.666 -3.448 0.239) 3.520 12.468 ( 22.966 -30.583 -0.193) 38.247 14.712 ( -34.408 -10.901 5.321) 36.483 16.335 ( 14.166 28.141 -10.270) 33.138 16.403 ( -16.734 -22.141 -0.484) 27.757 17.675 ( 0.224 17.749 0.377) 17.755 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 18.698 -0.076 -3.405) 19.006 1.621 ( 4.400 13.622 2.247) 14.491 1.908 ( 1.557 14.011 -2.327) 14.288 2.420 ( 14.003 -4.844 -0.052) 14.817 2.891 ( 13.867 1.835 -1.221) 14.041 2.964 ( 10.101 -0.455 -1.135) 10.175 3.042 ( 5.193 1.778 1.892) 5.806 3.427 ( -2.970 2.001 1.131) 3.756 3.573 ( -6.231 10.069 0.960) 11.880 3.914 ( -5.063 2.263 -5.275) 7.654 5.270 ( 18.217 -3.305 4.469) 19.046 5.454 ( 5.563 2.602 0.102) 6.143 12.058 ( 3.903 -4.197 0.070) 5.732 12.999 ( 28.127 -35.925 -0.093) 45.626 14.000 ( -33.634 -9.165 2.387) 34.942 15.968 ( -23.079 -30.751 -0.086) 38.448 16.634 ( 12.604 32.191 -4.127) 34.816 17.634 ( -4.167 21.889 0.022) 22.282 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.430 12.217 0.658) 12.317 1.728 ( 0.181 6.615 -0.560) 6.641 2.149 ( 20.015 6.780 -3.065) 21.353 2.683 ( 10.604 -3.265 0.002) 11.095 3.007 ( 1.930 5.569 -0.499) 5.915 3.162 ( 7.744 -0.630 -1.295) 7.877 3.197 ( 6.554 -0.392 -0.232) 6.569 3.365 ( -3.629 6.277 0.490) 7.267 3.447 ( -4.770 4.070 2.481) 6.744 3.736 ( -11.141 0.851 -2.734) 11.503 5.576 ( 11.206 -1.410 1.954) 11.463 5.616 ( 8.799 0.870 1.015) 8.900 12.187 ( 8.967 -4.987 -0.126) 10.261 13.353 ( -28.775 -7.667 0.624) 29.785 13.607 ( 30.489 -38.662 0.013) 49.237 15.452 ( -26.918 -34.910 -0.056) 44.082 16.873 ( 11.076 31.899 -1.206) 33.789 17.508 ( -7.933 25.590 0.009) 26.791 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 1.382 11.366 0.336) 11.455 1.702 ( -1.750 9.942 -0.103) 10.095 2.553 ( 17.168 1.918 -2.328) 17.431 2.782 ( -3.316 -2.288 -0.563) 4.068 3.076 ( 6.060 8.142 -0.136) 10.151 3.224 ( -6.543 7.146 -0.333) 9.695 3.255 ( 2.474 0.445 -3.026) 3.934 3.291 ( -0.545 1.989 -2.510) 3.248 3.428 ( 2.069 -0.598 3.704) 4.284 3.521 ( -7.945 0.081 1.272) 8.047 5.736 ( 4.459 -0.306 0.796) 4.540 5.750 ( 3.206 -0.878 1.460) 3.631 12.436 ( 15.397 -5.737 -0.244) 16.433 12.825 ( -22.368 -6.562 -0.087) 23.311 14.242 ( 30.938 -39.324 0.026) 50.035 14.868 ( -29.651 -37.936 -0.005) 48.149 17.099 ( 10.893 30.819 -0.175) 32.688 17.318 ( -10.205 28.674 0.048) 30.436 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 14.311 14.311 -4.363) 20.704 1.510 ( 17.026 17.026 0.126) 24.079 2.077 ( 4.262 4.262 -0.907) 6.096 2.100 ( 14.525 14.525 -0.229) 20.543 2.306 ( 6.447 6.447 -0.115) 9.118 2.348 ( 7.865 7.865 1.851) 11.276 3.039 ( 2.043 2.043 -2.146) 3.600 3.517 ( -0.877 -0.877 0.372) 1.295 3.832 ( 7.546 7.546 -10.920) 15.269 4.204 ( 13.351 13.351 0.521) 18.888 4.358 ( 2.587 2.587 10.124) 10.765 5.470 ( -2.464 -2.464 -0.077) 3.486 11.756 ( -6.102 -6.102 0.931) 8.680 12.008 ( -0.874 -0.874 -0.369) 1.290 14.973 ( -24.760 -24.760 6.622) 35.636 16.301 ( -22.459 -22.459 -0.137) 31.762 16.556 ( 25.364 25.364 -14.338) 38.629 17.867 ( 9.774 9.774 0.692) 13.840 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 20.149 9.261 -4.445) 22.616 1.861 ( 14.634 17.374 0.646) 22.725 2.108 ( 3.613 6.392 -0.186) 7.344 2.256 ( -0.563 15.626 -1.681) 15.726 2.532 ( 18.669 0.491 1.696) 18.752 2.659 ( 15.737 -1.366 -0.062) 15.796 3.066 ( 1.022 2.589 -0.486) 2.826 3.485 ( -2.125 -0.757 1.665) 2.804 3.923 ( 0.417 8.481 -7.936) 11.622 4.156 ( -7.116 15.854 2.885) 17.616 4.743 ( 22.957 -5.459 4.199) 23.968 5.454 ( 1.396 2.657 0.120) 3.004 11.775 ( 5.629 -20.776 0.969) 21.547 12.034 ( 4.897 -6.600 -0.520) 8.235 14.377 ( -31.434 -21.045 4.050) 38.044 15.812 ( -25.199 -30.269 -0.127) 39.386 17.008 ( 18.339 30.227 -7.364) 36.114 18.022 ( 5.121 15.101 0.246) 15.948 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 18.891 6.220 -3.568) 20.206 1.988 ( 0.588 19.868 1.939) 19.971 2.238 ( 2.373 16.900 -2.354) 17.227 2.360 ( 15.163 0.267 0.107) 15.166 2.889 ( 15.126 -1.371 0.267) 15.190 2.949 ( 11.695 -0.997 -0.964) 11.777 3.097 ( 2.454 2.737 0.976) 3.803 3.436 ( -2.369 -0.360 2.082) 3.174 3.845 ( -7.113 11.893 -2.614) 14.102 3.992 ( -9.099 6.887 -0.711) 11.434 5.186 ( 19.380 -4.145 2.893) 20.029 5.533 ( 5.908 4.992 0.053) 7.734 11.890 ( 5.214 -14.902 0.425) 15.794 12.279 ( 18.796 -26.988 -0.181) 32.889 13.726 ( -31.045 -17.187 1.711) 35.527 15.261 ( -28.385 -36.577 -0.104) 46.299 17.325 ( 12.950 32.020 -3.063) 34.675 18.077 ( 0.255 19.895 0.094) 19.896 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 7.928 8.552 -1.675) 11.781 1.982 ( -0.636 16.954 1.680) 17.049 2.368 ( 11.495 13.757 -2.780) 18.142 2.654 ( 11.659 1.072 0.132) 11.709 3.097 ( 4.652 2.493 -2.014) 5.649 3.145 ( 8.774 -0.831 -0.553) 8.831 3.199 ( 6.487 0.801 1.680) 6.749 3.398 ( -0.971 -0.238 2.328) 2.534 3.668 ( -9.479 12.439 -0.620) 15.651 3.775 ( -11.639 3.864 -1.279) 12.330 5.522 ( 13.001 -2.920 1.934) 13.465 5.666 ( 6.121 3.493 0.181) 7.050 12.025 ( 8.560 -11.454 -0.000) 14.299 12.757 ( 26.692 -39.406 0.067) 47.595 13.124 ( -27.041 -14.493 0.476) 30.683 14.648 ( -30.951 -41.313 -0.050) 51.621 17.560 ( 10.265 32.104 -1.079) 33.722 18.036 ( -4.001 24.211 0.058) 24.540 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 1.672 13.415 -0.127) 13.520 1.967 ( -0.871 15.193 0.895) 15.244 2.641 ( 12.264 6.928 -2.239) 14.262 2.783 ( -0.269 2.560 -0.478) 2.618 3.200 ( 5.289 2.472 -2.180) 6.232 3.253 ( 1.242 -0.126 -2.532) 2.822 3.311 ( 5.304 4.075 1.355) 6.824 3.411 ( 1.545 -0.906 3.196) 3.664 3.477 ( -7.632 11.674 -0.478) 13.955 3.547 ( -9.246 3.612 0.230) 9.930 5.713 ( 5.527 -1.339 1.163) 5.804 5.752 ( 1.572 0.830 0.582) 1.870 12.260 ( 14.506 -11.455 -0.157) 18.484 12.626 ( -21.097 -12.608 -0.050) 24.577 13.351 ( 30.583 -43.990 0.104) 53.577 13.998 ( -31.890 -44.101 0.036) 54.423 17.756 ( 8.830 30.659 -0.281) 31.907 17.920 ( -7.036 27.909 -0.010) 28.782 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 15.704 15.704 -4.263) 22.615 2.147 ( 12.015 12.015 -0.509) 16.999 2.324 ( 9.371 9.371 1.459) 13.332 2.537 ( 8.024 8.024 -1.676) 11.471 2.599 ( 7.392 7.392 -1.328) 10.538 2.678 ( 7.906 7.906 2.806) 11.528 3.106 ( 1.548 1.548 -0.309) 2.211 3.459 ( -1.617 -1.617 2.255) 3.211 4.003 ( 0.085 0.085 -6.997) 6.998 4.375 ( -1.742 -1.742 6.050) 6.533 4.774 ( 13.729 13.729 0.312) 19.418 5.535 ( 5.056 5.056 0.062) 7.151 11.465 ( -7.567 -7.567 0.834) 10.734 11.965 ( -1.436 -1.436 -0.294) 2.052 13.877 ( -26.707 -26.707 2.254) 37.837 15.169 ( -32.070 -32.070 -0.108) 45.354 17.538 ( 21.308 21.308 -4.101) 30.412 18.281 ( 9.988 9.988 0.173) 14.126 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 16.518 11.912 -3.212) 20.617 2.319 ( 1.747 8.698 1.760) 9.045 2.488 ( 11.767 16.103 -0.139) 19.944 2.596 ( 1.869 15.697 -2.399) 15.989 2.860 ( 14.900 -0.828 0.900) 14.950 2.934 ( 12.294 0.104 0.082) 12.294 3.142 ( 2.346 1.784 0.171) 2.952 3.422 ( -1.913 -1.013 2.396) 3.229 3.944 ( -5.482 0.534 -4.598) 7.175 4.206 ( -11.127 8.592 3.294) 14.439 5.147 ( 18.663 1.970 0.847) 18.785 5.649 ( 5.629 5.922 0.093) 8.171 11.457 ( 5.967 -20.439 0.506) 21.298 11.980 ( 3.435 -7.473 -0.142) 8.226 13.311 ( -27.521 -22.537 0.989) 35.585 14.494 ( -33.495 -37.517 -0.066) 50.293 17.899 ( 14.274 23.570 -2.005) 27.628 18.431 ( 4.625 14.370 0.135) 15.096 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 10.835 10.495 -1.373) 15.147 2.307 ( -1.553 13.295 1.716) 13.495 2.672 ( 6.589 14.671 -2.564) 16.286 2.748 ( 10.708 8.268 -0.000) 13.529 3.117 ( 7.843 0.456 -1.553) 8.008 3.140 ( 8.731 0.569 -0.232) 8.753 3.225 ( 6.198 1.310 1.735) 6.568 3.388 ( -1.068 -0.647 2.340) 2.652 3.796 ( -8.351 2.776 -2.719) 9.211 3.964 ( -12.016 10.084 1.510) 15.760 5.485 ( 13.696 0.041 0.850) 13.722 5.749 ( 3.650 4.326 0.260) 5.666 11.665 ( 12.998 -23.161 0.104) 26.559 12.138 ( 12.842 -19.450 0.067) 23.307 12.771 ( -24.540 -19.365 0.313) 31.262 13.798 ( -33.921 -40.694 -0.015) 52.978 18.144 ( 9.909 24.343 -0.896) 26.298 18.475 ( -0.182 18.203 0.072) 18.204 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 4.385 12.033 0.287) 12.810 2.268 ( -2.197 13.338 1.165) 13.568 2.827 ( 6.783 10.321 -2.099) 12.527 2.885 ( 1.889 6.998 -0.462) 7.264 3.223 ( 3.810 0.934 -2.339) 4.567 3.256 ( 1.513 0.685 -1.747) 2.411 3.370 ( 5.767 1.418 2.407) 6.408 3.394 ( 1.693 -0.688 2.514) 3.108 3.645 ( -3.967 6.851 -1.034) 7.984 3.730 ( -9.993 10.099 0.449) 14.214 5.701 ( 7.148 0.409 0.676) 7.191 5.781 ( -0.879 2.046 0.468) 2.275 11.958 ( 15.405 -18.235 -0.098) 23.872 12.315 ( -19.656 -17.339 -0.003) 26.211 12.528 ( 24.678 -34.176 0.154) 42.155 13.117 ( -31.644 -40.543 0.069) 51.431 18.317 ( 6.960 23.522 -0.346) 24.533 18.430 ( -4.003 21.352 -0.068) 21.724 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 13.458 13.458 -2.251) 19.165 2.454 ( 5.357 5.357 2.087) 7.858 2.823 ( 6.126 6.126 -1.776) 8.844 2.826 ( 10.132 10.132 -2.940) 14.627 2.918 ( 9.764 9.764 1.215) 13.862 3.000 ( 7.851 7.851 1.803) 11.249 3.179 ( 2.064 2.064 -0.076) 2.919 3.397 ( -1.341 -1.341 2.425) 3.078 3.917 ( -2.877 -2.877 -3.007) 5.060 4.245 ( -4.243 -4.243 2.458) 6.484 5.294 ( 11.199 11.199 -0.010) 15.838 5.762 ( 4.752 4.752 0.250) 6.725 11.184 ( -5.469 -5.469 0.225) 7.738 11.871 ( -3.305 -3.305 0.052) 4.675 12.826 ( -23.940 -23.940 0.501) 33.860 13.728 ( -36.802 -36.802 -0.027) 52.046 18.300 ( 15.722 15.722 -1.220) 22.268 18.665 ( 8.446 8.446 0.121) 11.945 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 10.024 11.095 -0.705) 14.969 2.519 ( 0.842 7.768 2.136) 8.100 2.922 ( 5.320 8.707 -1.713) 10.346 2.952 ( 5.102 9.267 -1.968) 10.760 3.166 ( 7.567 5.159 -0.620) 9.180 3.188 ( 9.588 5.061 0.507) 10.853 3.251 ( 6.381 1.561 0.930) 6.635 3.373 ( -0.697 -0.769 2.343) 2.563 3.835 ( -4.649 0.991 -1.796) 5.081 4.091 ( -9.582 1.871 1.166) 9.832 5.540 ( 11.453 5.196 0.115) 12.577 5.833 ( 1.927 3.599 0.390) 4.101 11.229 ( 9.350 -16.096 -0.044) 18.615 11.853 ( 1.939 -10.425 0.202) 10.606 12.352 ( -21.688 -20.592 0.247) 29.907 12.992 ( -34.166 -37.286 -0.004) 50.572 18.561 ( 9.985 16.370 -0.715) 19.189 18.782 ( 3.025 11.659 0.030) 12.045 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 4.966 10.184 0.756) 11.356 2.504 ( -1.977 9.571 1.607) 9.904 3.019 ( 3.338 7.194 -1.677) 8.106 3.035 ( 1.953 6.690 -1.125) 7.059 3.259 ( 3.148 2.424 -1.377) 4.205 3.291 ( 0.675 2.440 -0.944) 2.702 3.395 ( 2.991 1.612 2.100) 3.994 3.406 ( 4.430 3.190 1.237) 5.598 3.770 ( 0.353 4.787 -0.591) 4.836 3.887 ( -9.316 4.904 0.360) 10.534 5.735 ( 7.210 2.905 0.299) 7.779 5.832 ( -2.230 2.711 0.405) 3.534 11.532 ( 18.769 -20.816 -0.150) 28.029 11.934 ( -19.468 -18.846 0.033) 27.096 11.978 ( 11.237 -20.328 0.258) 23.229 12.359 ( -25.918 -32.727 0.104) 41.747 18.721 ( 5.655 15.840 -0.380) 16.824 18.796 ( -1.592 14.190 -0.139) 14.280 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 8.256 8.256 0.367) 11.681 2.633 ( 3.306 3.306 2.322) 5.220 3.047 ( 4.667 4.667 -1.454) 6.759 3.084 ( 4.335 4.335 -2.449) 6.602 3.255 ( 2.103 2.103 -0.332) 2.993 3.308 ( 3.197 3.197 0.112) 4.523 3.370 ( 9.684 9.684 0.535) 13.705 3.378 ( 3.384 3.384 2.231) 5.281 3.836 ( -0.794 -0.794 -1.076) 1.555 4.055 ( -4.611 -4.611 0.642) 6.552 5.676 ( 7.204 7.204 -0.005) 10.188 5.887 ( 1.388 1.388 0.437) 2.011 11.055 ( -0.529 -0.529 -0.185) 0.771 11.686 ( -5.652 -5.652 0.311) 7.999 11.953 ( -17.771 -17.771 0.268) 25.134 12.278 ( -31.571 -31.571 -0.050) 44.648 18.828 ( 9.866 9.866 -0.550) 13.963 18.959 ( 5.635 5.635 -0.073) 7.969 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 3.966 6.772 1.380) 7.968 2.659 ( -0.568 5.350 2.006) 5.742 3.126 ( 2.693 4.063 -1.390) 5.069 3.144 ( 1.147 4.068 -1.883) 4.627 3.291 ( 1.541 0.604 -0.155) 1.662 3.314 ( -0.694 -0.174 0.469) 0.855 3.493 ( 5.052 7.044 0.541) 8.686 3.523 ( 3.455 7.268 0.247) 8.051 3.832 ( 1.866 1.308 -0.343) 2.305 3.932 ( -6.576 -0.359 0.213) 6.589 5.809 ( 5.287 3.840 0.160) 6.536 5.883 ( -1.850 1.990 0.348) 2.739 11.199 ( 13.937 -10.227 -0.192) 17.288 11.581 ( -20.598 -14.569 0.034) 25.230 11.636 ( 1.369 -13.390 0.330) 13.464 11.775 ( -14.107 -23.919 0.147) 27.770 18.975 ( 4.575 9.130 -0.387) 10.219 19.019 ( 0.340 7.691 -0.221) 7.701 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 2.579 2.579 1.873) 4.099 2.724 ( 1.101 1.101 2.086) 2.603 3.195 ( 2.296 2.296 -1.634) 3.635 3.205 ( 1.490 1.490 -1.990) 2.898 3.296 ( 0.158 0.158 0.411) 0.468 3.304 ( -0.552 -0.552 0.712) 1.056 3.627 ( 4.984 4.984 0.030) 7.049 3.650 ( 3.584 3.584 0.008) 5.068 3.840 ( 0.496 0.496 -0.138) 0.715 3.888 ( -3.288 -3.288 0.066) 4.650 5.877 ( 2.510 2.510 0.188) 3.554 5.905 ( -0.072 -0.072 0.272) 0.290 11.131 ( 3.531 3.531 -0.178) 4.997 11.318 ( -12.928 -12.928 -0.163) 18.283 11.431 ( -6.810 -6.810 0.349) 9.637 11.435 ( -5.712 -5.712 0.343) 8.085 19.103 ( 3.391 3.391 -0.360) 4.808 19.118 ( 1.981 1.981 -0.300) 2.817 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 0.000 6.220) 6.220 0.379 ( -0.000 -0.000 6.220) 6.220 0.446 ( -0.000 -0.000 7.122) 7.122 1.779 ( -0.000 0.000 -3.504) 3.504 1.779 ( 0.000 0.000 -3.504) 3.504 2.114 ( 0.000 0.000 1.973) 1.973 2.114 ( -0.000 -0.000 1.973) 1.973 3.431 ( 0.000 0.000 -3.690) 3.690 3.549 ( 0.000 0.000 -0.026) 0.026 3.549 ( -0.000 0.000 -0.026) 0.026 4.402 ( -0.000 -0.000 2.060) 2.060 5.784 ( 0.000 0.000 0.086) 0.086 12.007 ( -0.000 -0.000 0.110) 0.110 12.007 ( 0.000 0.000 0.110) 0.110 12.058 ( 0.000 0.000 0.002) 0.002 17.230 ( 0.000 0.000 -0.010) 0.010 17.230 ( 0.000 0.000 -0.010) 0.010 17.773 ( -0.000 -0.000 0.116) 0.116 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.026 0.000 4.909) 4.909 0.677 ( 21.501 0.000 4.001) 21.871 0.991 ( 39.491 0.000 2.136) 39.549 1.770 ( -0.850 0.000 -3.704) 3.800 1.981 ( 15.289 0.000 -4.297) 15.881 2.119 ( 0.669 0.000 1.941) 2.053 2.392 ( 20.174 0.000 -5.938) 21.029 3.395 ( -1.896 0.000 -3.231) 3.746 3.538 ( -1.049 0.000 -0.020) 1.050 3.668 ( 8.951 0.000 0.310) 8.957 4.425 ( 4.065 0.000 4.954) 6.408 5.694 ( -6.996 0.000 -0.324) 7.003 12.052 ( -0.484 0.000 0.011) 0.484 12.111 ( 9.959 0.000 0.095) 9.960 13.108 ( 81.640 0.000 -20.201) 84.102 16.960 ( -32.774 0.000 2.403) 32.862 17.175 ( -5.369 0.000 -0.010) 5.369 17.543 ( -9.522 0.000 2.926) 9.961 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 16.045 0.000 -1.071) 16.080 1.106 ( 18.472 0.000 3.570) 18.814 1.746 ( -1.472 0.000 -4.178) 4.430 1.781 ( 35.839 0.000 0.880) 35.850 2.154 ( 3.237 0.000 1.640) 3.629 2.332 ( 17.823 0.000 -1.692) 17.903 2.741 ( 12.534 0.000 -6.076) 13.929 3.409 ( 3.840 0.000 -4.269) 5.741 3.506 ( -2.116 0.000 -0.005) 2.116 3.795 ( 2.119 0.000 0.617) 2.207 4.636 ( 16.313 0.000 6.322) 17.495 5.540 ( -7.381 0.000 -0.695) 7.414 12.042 ( -0.309 0.000 0.070) 0.317 12.410 ( 18.807 0.000 0.056) 18.807 14.602 ( 56.783 0.000 -16.264) 59.067 16.064 ( -46.223 0.000 2.201) 46.276 17.010 ( -10.661 0.000 -0.010) 10.661 17.466 ( -1.355 0.000 1.139) 1.771 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 23.529 0.000 -3.102) 23.732 1.395 ( 9.320 0.000 4.062) 10.167 1.712 ( -1.849 0.000 -4.343) 4.720 2.274 ( 8.679 0.000 0.808) 8.717 2.422 ( 25.639 0.000 -0.342) 25.641 2.682 ( 15.641 0.000 -0.732) 15.658 2.923 ( 6.387 0.000 -1.138) 6.488 3.451 ( -3.233 0.000 0.011) 3.233 3.523 ( 5.102 0.000 -2.405) 5.640 3.786 ( -1.545 0.000 -2.431) 2.881 5.027 ( 19.976 0.000 5.499) 20.719 5.418 ( -3.608 0.000 -0.103) 3.610 12.048 ( 1.116 0.000 0.082) 1.119 12.871 ( 25.618 0.000 0.009) 25.618 14.954 ( -35.146 0.000 8.417) 36.140 15.668 ( 23.390 0.000 -14.338) 27.434 16.737 ( -15.785 0.000 -0.014) 15.785 17.427 ( -3.008 0.000 0.211) 3.016 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 25.406 0.000 -3.306) 25.620 1.508 ( 2.583 0.000 3.498) 4.348 1.670 ( -2.189 0.000 -3.434) 4.072 2.495 ( 11.957 0.000 0.172) 11.958 2.807 ( 11.249 0.000 -1.815) 11.394 2.961 ( 11.405 0.000 -0.231) 11.407 3.054 ( 7.058 0.000 0.927) 7.118 3.372 ( -4.459 0.000 0.019) 4.459 3.550 ( -2.036 0.000 3.543) 4.087 3.759 ( -2.180 0.000 -6.711) 7.056 5.404 ( 14.106 0.000 3.981) 14.657 5.431 ( 7.077 0.000 0.429) 7.090 12.100 ( 4.230 0.000 -0.008) 4.230 13.446 ( 29.863 0.000 -0.031) 29.863 14.155 ( -37.595 0.000 2.908) 37.707 16.128 ( 18.329 0.000 -4.848) 18.959 16.362 ( -20.617 0.000 -0.022) 20.617 17.331 ( -6.449 0.000 -0.098) 6.450 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.755 0.000 2.037) 2.172 1.623 ( -2.248 0.000 -1.973) 2.991 2.019 ( 24.497 0.000 -2.981) 24.677 2.739 ( 11.355 0.000 -0.006) 11.355 2.917 ( 0.680 0.000 -0.519) 0.855 3.144 ( 5.664 0.000 -0.733) 5.711 3.182 ( 4.291 0.000 -1.169) 4.447 3.266 ( -5.871 0.000 0.012) 5.871 3.500 ( -1.580 0.000 3.799) 4.115 3.661 ( -6.579 0.000 -3.715) 7.555 5.585 ( 9.382 0.000 0.330) 9.388 5.683 ( 9.677 0.000 2.767) 10.065 12.235 ( 9.203 0.000 -0.173) 9.204 13.448 ( -30.857 0.000 0.738) 30.866 14.081 ( 31.500 0.000 -0.053) 31.500 15.892 ( -24.963 0.000 -0.035) 24.963 16.445 ( 13.310 0.000 -1.266) 13.370 17.164 ( -9.616 0.000 -0.041) 9.616 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 1.019 0.000 0.635) 1.201 1.581 ( -1.764 0.000 -0.631) 1.874 2.489 ( 20.500 0.000 -2.279) 20.627 2.823 ( -10.787 0.000 -0.789) 10.816 2.954 ( 9.474 0.000 -0.024) 9.474 3.129 ( -7.545 0.000 -0.006) 7.545 3.198 ( 1.205 0.000 -1.910) 2.258 3.221 ( -0.392 0.000 -2.627) 2.656 3.501 ( 1.358 0.000 2.674) 2.999 3.548 ( -3.573 0.000 0.744) 3.650 5.753 ( 5.898 0.000 0.748) 5.945 5.800 ( 1.614 0.000 1.653) 2.310 12.489 ( 15.783 0.000 -0.280) 15.786 12.890 ( -23.290 0.000 -0.096) 23.290 14.727 ( 30.878 0.000 -0.057) 30.878 15.340 ( -28.525 0.000 -0.049) 28.525 16.702 ( 12.046 0.000 -0.085) 12.046 16.944 ( -11.426 0.000 0.097) 11.427 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.360 0.360 2.155) 2.215 0.838 ( 15.944 15.944 2.180) 22.653 1.307 ( 24.848 24.848 1.964) 35.195 1.855 ( 3.582 3.582 -3.155) 5.967 2.027 ( 8.292 8.292 -2.007) 11.898 2.153 ( 2.094 2.094 1.526) 3.332 2.581 ( 14.706 14.706 -8.428) 22.439 3.385 ( -0.029 -0.029 -3.385) 3.386 3.595 ( 1.330 1.330 0.127) 1.886 3.741 ( 8.842 8.842 0.248) 12.507 4.431 ( 1.990 1.990 5.945) 6.578 5.636 ( -4.992 -4.992 -0.574) 7.083 11.948 ( -2.660 -2.660 0.073) 3.763 12.045 ( -0.858 -0.858 0.215) 1.233 14.004 ( 62.814 62.814 -21.593) 91.419 16.659 ( -30.898 -30.898 3.897) 43.870 16.996 ( -11.361 -11.361 -0.064) 16.067 17.582 ( 3.394 3.394 1.733) 5.103 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 16.590 0.623 -2.769) 16.831 1.233 ( 19.590 10.735 1.829) 22.413 1.823 ( 18.247 7.751 0.425) 19.829 1.879 ( 3.653 10.311 -3.259) 11.414 2.209 ( 7.992 3.606 2.786) 9.200 2.335 ( 16.444 0.252 -1.089) 16.481 2.847 ( 9.437 8.439 -5.275) 13.715 3.435 ( 5.069 2.987 -4.192) 7.225 3.586 ( -1.084 4.714 -0.716) 4.889 3.894 ( 2.734 11.373 0.589) 11.712 4.591 ( 14.670 -4.025 6.072) 16.379 5.517 ( -5.935 -2.104 -0.507) 6.317 12.025 ( -0.759 -2.533 0.370) 2.670 12.077 ( 13.633 -20.418 -0.193) 24.551 15.132 ( 36.645 34.930 -5.814) 50.959 15.910 ( -31.591 -10.378 -5.371) 33.683 16.738 ( -14.349 -19.898 -0.050) 24.532 17.652 ( 2.812 12.200 0.726) 12.541 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 23.045 0.054 -3.786) 23.354 1.555 ( 10.355 13.924 3.079) 17.623 1.852 ( -0.650 12.138 -3.711) 12.709 2.147 ( 11.655 -5.032 -0.034) 12.695 2.527 ( 19.484 4.059 1.052) 19.930 2.674 ( 15.523 -0.707 -0.566) 15.550 2.977 ( 4.401 4.379 -0.848) 6.266 3.503 ( -0.968 2.502 1.203) 2.940 3.606 ( 3.400 8.130 -4.053) 9.700 3.868 ( -3.442 9.476 -1.682) 10.221 4.973 ( 20.138 -5.208 4.969) 21.386 5.424 ( -2.211 0.723 0.014) 2.326 12.019 ( 0.522 -3.040 0.198) 3.090 12.464 ( 23.042 -30.707 -0.129) 38.391 14.843 ( -38.981 -12.169 6.936) 41.421 16.097 ( 26.116 34.891 -11.615) 45.103 16.398 ( -18.665 -25.680 -0.147) 31.747 17.681 ( -0.291 17.656 0.183) 17.659 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 20.592 -1.042 -3.230) 20.870 1.674 ( 3.026 13.984 2.969) 14.612 1.850 ( 1.732 14.175 -3.209) 14.637 2.418 ( 14.000 -5.054 -0.176) 14.886 2.863 ( 11.298 2.957 -1.343) 11.756 2.953 ( 11.455 -0.685 -0.180) 11.477 3.073 ( 5.730 1.801 1.119) 6.110 3.451 ( -3.284 4.455 1.076) 5.638 3.604 ( -3.921 7.112 2.350) 8.455 3.796 ( -4.144 4.026 -6.071) 8.381 5.360 ( 16.576 -4.289 3.935) 17.568 5.455 ( 5.531 2.528 0.035) 6.082 12.059 ( 3.711 -4.039 0.055) 5.485 12.997 ( 28.223 -35.895 -0.058) 45.661 14.053 ( -36.367 -9.771 2.524) 37.742 15.967 ( -23.075 -30.811 -0.078) 38.494 16.543 ( 17.373 33.225 -4.192) 37.727 17.634 ( -4.266 21.987 -0.014) 22.397 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.995 9.095 0.352) 9.318 1.719 ( 0.014 9.780 -0.181) 9.781 2.084 ( 20.259 6.888 -3.001) 21.607 2.682 ( 10.628 -3.247 -0.102) 11.113 2.993 ( 3.271 4.809 -0.721) 5.861 3.141 ( 6.224 -0.280 -0.712) 6.271 3.192 ( 4.266 1.147 -0.269) 4.426 3.370 ( -5.012 8.113 0.095) 9.537 3.511 ( -3.459 2.008 3.694) 5.444 3.669 ( -7.573 1.051 -3.794) 8.535 5.603 ( 8.845 1.478 0.701) 8.995 5.651 ( 10.078 -2.643 2.111) 10.630 12.185 ( 8.778 -4.898 -0.130) 10.052 13.367 ( -29.992 -7.818 0.670) 31.001 13.607 ( 30.539 -38.550 -0.011) 49.180 15.451 ( -26.870 -34.926 -0.055) 44.066 16.847 ( 12.907 31.996 -1.208) 34.522 17.508 ( -7.866 25.652 0.003) 26.831 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.918 10.981 0.369) 11.025 1.699 ( -1.269 10.794 -0.117) 10.869 2.503 ( 18.485 1.996 -2.231) 18.726 2.769 ( -4.946 -2.207 -0.650) 5.456 3.072 ( 6.025 7.504 -0.268) 9.627 3.200 ( -1.375 1.375 -1.554) 2.490 3.219 ( -1.133 3.421 -1.258) 3.817 3.250 ( -4.239 6.806 -1.062) 8.088 3.492 ( 1.100 -0.823 2.637) 2.973 3.540 ( -4.004 -0.609 0.473) 4.078 5.753 ( 4.932 0.047 0.766) 4.991 5.782 ( 2.409 -1.625 1.447) 3.246 12.431 ( 15.377 -5.665 -0.244) 16.389 12.823 ( -22.773 -6.536 -0.084) 23.692 14.243 ( 30.932 -39.211 0.025) 49.943 14.868 ( -29.600 -37.881 -0.004) 48.075 17.095 ( 11.425 30.689 -0.175) 32.747 17.319 ( -10.233 28.608 0.047) 30.383 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 13.505 13.505 -4.839) 19.702 1.512 ( 16.262 16.262 0.037) 22.998 2.060 ( 6.180 6.180 -0.709) 8.769 2.094 ( 13.493 13.493 -0.303) 19.085 2.302 ( 5.195 5.195 -0.231) 7.350 2.388 ( 8.780 8.780 1.865) 12.556 2.993 ( 4.707 4.707 -2.149) 6.996 3.521 ( 3.344 3.344 -0.123) 4.730 3.662 ( 4.583 4.583 -5.729) 8.650 4.215 ( 13.367 13.367 0.517) 18.911 4.517 ( 1.135 1.135 5.628) 5.853 5.469 ( -2.057 -2.057 -0.099) 2.911 11.776 ( -5.870 -5.870 0.835) 8.343 12.001 ( -1.019 -1.019 -0.278) 1.468 15.143 ( -27.764 -27.764 9.566) 40.413 16.231 ( 33.779 33.779 -16.132) 50.421 16.298 ( -22.476 -22.476 -0.137) 31.786 17.878 ( 9.311 9.311 0.360) 13.172 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 20.801 8.918 -4.623) 23.099 1.872 ( 16.781 14.278 0.373) 22.036 2.110 ( 1.886 11.588 0.560) 11.754 2.218 ( 0.583 13.210 -1.947) 13.365 2.559 ( 17.433 -0.197 0.843) 17.455 2.663 ( 14.731 0.115 0.411) 14.737 3.057 ( 2.331 2.827 -0.369) 3.683 3.531 ( -1.417 0.209 2.925) 3.257 3.773 ( 3.985 7.097 -6.795) 10.603 4.194 ( -8.885 20.098 1.187) 22.007 4.825 ( 21.466 -8.440 3.445) 23.321 5.456 ( 1.403 2.656 0.121) 3.006 11.796 ( 5.467 -20.851 0.970) 21.578 12.023 ( 4.846 -6.201 -0.515) 7.887 14.468 ( -34.864 -23.248 4.409) 42.135 15.809 ( -25.181 -30.293 -0.122) 39.393 16.847 ( 24.663 34.207 -7.495) 42.832 18.026 ( 4.917 15.040 0.154) 15.824 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 20.384 6.263 -3.523) 21.613 2.035 ( 0.532 19.629 2.670) 19.817 2.186 ( 2.418 17.328 -2.717) 17.705 2.356 ( 15.230 0.049 -0.340) 15.233 2.886 ( 12.971 -0.425 -0.537) 12.989 2.939 ( 11.564 -0.485 0.012) 11.574 3.115 ( 3.956 1.861 0.759) 4.437 3.489 ( -2.309 0.222 2.917) 3.727 3.778 ( -3.516 6.009 -3.654) 7.862 3.982 ( -11.141 14.527 -0.296) 18.310 5.246 ( 18.471 -6.036 2.683) 19.616 5.534 ( 5.841 4.987 0.025) 7.680 11.900 ( 4.571 -14.307 0.411) 15.025 12.275 ( 19.237 -27.330 -0.158) 33.422 13.763 ( -32.927 -18.024 1.754) 37.578 15.258 ( -28.351 -36.562 -0.104) 46.266 17.258 ( 16.045 33.218 -3.071) 37.018 18.078 ( 0.202 19.966 0.075) 19.967 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 10.158 8.504 -1.568) 13.340 2.019 ( -1.467 17.052 1.816) 17.211 2.308 ( 11.195 14.164 -2.747) 18.262 2.654 ( 11.701 1.098 -0.097) 11.753 3.062 ( 5.262 1.785 -1.376) 5.724 3.134 ( 7.029 -0.245 -0.467) 7.048 3.228 ( 6.041 1.877 1.158) 6.431 3.449 ( -1.129 0.298 2.489) 2.750 3.651 ( -8.019 6.720 -1.091) 10.520 3.748 ( -11.274 9.621 -1.181) 14.868 5.564 ( 12.145 -3.998 1.974) 12.937 5.669 ( 6.408 3.552 0.076) 7.327 12.025 ( 8.276 -11.280 -0.003) 13.990 12.759 ( 26.806 -39.402 0.081) 47.656 13.134 ( -27.907 -14.688 0.472) 31.540 14.647 ( -30.872 -41.285 -0.049) 51.551 17.536 ( 11.576 32.277 -1.078) 34.307 18.038 ( -4.028 24.250 0.055) 24.582 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 2.808 13.650 -0.013) 13.936 1.985 ( -1.766 15.645 0.858) 15.768 2.594 ( 13.688 7.062 -2.139) 15.550 2.771 ( -1.711 2.613 -0.582) 3.177 3.160 ( 4.412 1.506 -1.557) 4.915 3.210 ( 0.301 0.290 -1.692) 1.743 3.336 ( 5.225 7.239 0.977) 8.981 3.455 ( 0.727 3.758 0.442) 3.853 3.484 ( -6.819 5.634 1.905) 9.048 3.545 ( -7.207 3.087 -0.541) 7.859 5.739 ( 4.783 -1.806 1.210) 5.254 5.764 ( 2.140 0.676 0.514) 2.302 12.256 ( 14.466 -11.356 -0.157) 18.392 12.625 ( -21.391 -12.562 -0.049) 24.807 13.354 ( 30.549 -43.939 0.103) 53.515 13.999 ( -31.797 -44.065 0.037) 54.339 17.749 ( 9.315 30.571 -0.280) 31.960 17.920 ( -7.176 27.851 -0.010) 28.760 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 16.459 16.459 -4.332) 23.676 2.136 ( 13.048 13.048 -0.523) 18.460 2.361 ( 8.808 8.808 1.953) 12.608 2.510 ( 7.838 7.838 -0.982) 11.128 2.565 ( 7.397 7.397 -1.808) 10.616 2.728 ( 7.712 7.712 1.929) 11.076 3.100 ( 1.760 1.760 -0.227) 2.499 3.517 ( -1.394 -1.394 3.209) 3.766 3.872 ( 2.079 2.079 -5.745) 6.454 4.476 ( -3.085 -3.085 3.813) 5.794 4.781 ( 13.535 13.535 0.310) 19.144 5.536 ( 5.001 5.001 0.070) 7.073 11.483 ( -7.812 -7.812 0.827) 11.079 11.958 ( -1.293 -1.293 -0.288) 1.851 13.927 ( -28.453 -28.453 2.326) 40.306 15.167 ( -32.028 -32.028 -0.108) 45.295 17.449 ( 24.182 24.182 -4.108) 34.445 18.285 ( 9.961 9.961 0.142) 14.088 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 18.063 12.590 -3.194) 22.248 2.364 ( 3.486 8.076 2.587) 9.168 2.486 ( 10.448 16.372 -0.049) 19.422 2.540 ( 1.815 15.323 -2.990) 15.717 2.867 ( 14.401 -0.742 -0.148) 14.421 2.945 ( 11.115 1.584 0.772) 11.253 3.145 ( 3.109 1.250 0.124) 3.353 3.480 ( -2.027 -0.970 3.061) 3.797 3.854 ( -3.659 1.749 -4.046) 5.728 4.262 ( -13.010 9.251 2.046) 16.095 5.166 ( 18.888 0.141 0.861) 18.909 5.651 ( 5.745 6.046 0.093) 8.341 11.468 ( 5.553 -20.677 0.507) 21.415 11.977 ( 3.627 -7.247 -0.143) 8.105 13.333 ( -28.522 -23.208 1.001) 36.784 14.493 ( -33.449 -37.466 -0.066) 50.225 17.856 ( 15.886 24.564 -2.004) 29.322 18.434 ( 4.588 14.393 0.127) 15.107 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 12.967 10.953 -1.406) 17.031 2.348 ( -2.226 13.736 2.182) 14.085 2.618 ( 6.334 14.831 -2.513) 16.322 2.743 ( 10.988 7.532 -0.399) 13.327 3.088 ( 6.549 1.412 -1.097) 6.789 3.140 ( 7.489 1.085 0.029) 7.567 3.253 ( 7.505 0.580 1.036) 7.598 3.442 ( -1.312 -0.721 2.705) 3.091 3.740 ( -6.796 3.506 -2.626) 8.085 3.989 ( -13.091 10.267 0.931) 16.663 5.504 ( 13.558 -1.039 0.857) 13.625 5.754 ( 3.859 4.479 0.253) 5.918 11.667 ( 12.615 -23.213 0.104) 26.420 12.139 ( 13.053 -19.365 0.068) 23.353 12.777 ( -25.026 -19.494 0.313) 31.724 13.797 ( -33.851 -40.658 -0.013) 52.906 18.125 ( 10.718 24.542 -0.896) 26.795 18.477 ( -0.279 18.191 0.070) 18.194 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 5.689 12.457 0.318) 13.698 2.295 ( -2.978 13.796 1.313) 14.174 2.783 ( 8.076 10.471 -2.015) 13.377 2.872 ( 0.738 6.763 -0.683) 6.837 3.185 ( 3.582 1.508 -1.354) 4.116 3.224 ( 0.552 1.317 -1.280) 1.918 3.413 ( 6.190 0.629 1.688) 6.446 3.441 ( 1.087 -0.958 2.004) 2.473 3.622 ( -2.237 7.335 -1.106) 7.748 3.737 ( -10.869 10.150 0.261) 14.873 5.715 ( 6.933 -0.096 0.678) 6.967 5.791 ( -0.653 1.972 0.463) 2.128 11.955 ( 15.375 -18.235 -0.099) 23.852 12.315 ( -19.867 -17.293 -0.005) 26.339 12.531 ( 24.642 -34.095 0.153) 42.068 13.118 ( -31.539 -40.506 0.071) 51.337 18.309 ( 7.362 23.471 -0.346) 24.601 18.429 ( -4.208 21.285 -0.068) 21.697 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 14.797 14.797 -2.244) 21.046 2.507 ( 5.973 5.973 2.862) 8.918 2.764 ( 8.409 8.409 -3.085) 12.286 2.791 ( 6.060 6.060 -1.273) 8.664 2.936 ( 11.092 11.092 0.584) 15.697 3.033 ( 7.237 7.237 1.381) 10.327 3.176 ( 2.085 2.085 -0.147) 2.953 3.453 ( -1.543 -1.543 2.813) 3.560 3.854 ( -1.621 -1.621 -2.918) 3.710 4.292 ( -5.413 -5.413 1.925) 7.894 5.294 ( 11.100 11.100 -0.010) 15.698 5.767 ( 4.936 4.936 0.252) 6.985 11.189 ( -5.790 -5.790 0.225) 8.192 11.873 ( -3.121 -3.121 0.052) 4.414 12.837 ( -24.311 -24.311 0.505) 34.385 13.727 ( -36.776 -36.776 -0.027) 52.009 18.273 ( 16.386 16.386 -1.220) 23.205 18.668 ( 8.394 8.394 0.118) 11.872 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 11.812 12.067 -0.722) 16.901 2.571 ( 0.269 8.265 2.772) 8.721 2.878 ( 4.808 9.630 -2.477) 11.045 2.913 ( 6.579 6.956 -1.641) 9.714 3.159 ( 6.015 6.239 -0.073) 8.667 3.197 ( 7.425 4.973 0.324) 8.943 3.266 ( 8.160 1.255 0.568) 8.276 3.424 ( -0.951 -0.933 2.400) 2.744 3.797 ( -3.502 1.807 -1.834) 4.347 4.113 ( -10.570 1.493 0.948) 10.717 5.543 ( 11.666 4.775 0.118) 12.606 5.842 ( 2.016 3.708 0.389) 4.239 11.228 ( 9.129 -16.285 -0.044) 18.669 11.857 ( 2.064 -10.277 0.202) 10.484 12.357 ( -21.895 -20.603 0.247) 30.065 12.992 ( -34.123 -37.307 -0.003) 50.559 18.546 ( 10.409 16.551 -0.715) 19.565 18.783 ( 2.887 11.582 0.029) 11.937 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 6.237 10.828 0.841) 12.523 2.542 ( -2.773 10.138 1.877) 10.676 2.979 ( 4.167 7.642 -1.975) 8.925 3.009 ( 1.814 5.529 -1.294) 5.961 3.239 ( 2.940 3.555 -0.635) 4.657 3.274 ( 0.207 3.468 -0.670) 3.538 3.428 ( 4.341 2.038 0.945) 4.888 3.434 ( 1.899 0.863 1.553) 2.601 3.757 ( 1.716 5.147 -0.591) 5.458 3.894 ( -9.957 4.814 0.293) 11.064 5.742 ( 7.370 2.633 0.299) 7.832 5.841 ( -2.285 2.654 0.404) 3.525 11.529 ( 18.797 -20.887 -0.151) 28.101 11.935 ( -19.741 -18.820 0.028) 27.275 11.984 ( 11.200 -20.220 0.259) 23.116 12.362 ( -25.715 -32.689 0.109) 41.591 18.712 ( 5.952 15.818 -0.380) 16.905 18.793 ( -1.809 14.108 -0.139) 14.225 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 9.535 9.535 0.426) 13.492 2.690 ( 3.148 3.148 3.013) 5.376 3.014 ( 4.633 4.633 -1.589) 6.742 3.026 ( 4.730 4.730 -3.038) 7.347 3.256 ( 2.052 2.052 0.286) 2.916 3.310 ( 3.788 3.788 0.071) 5.357 3.381 ( 9.313 9.313 0.428) 13.178 3.421 ( 1.853 1.853 1.832) 3.197 3.812 ( -0.070 -0.070 -1.097) 1.102 4.068 ( -5.097 -5.097 0.558) 7.229 5.676 ( 7.292 7.292 -0.005) 10.312 5.896 ( 1.367 1.367 0.434) 1.981 11.051 ( -0.619 -0.619 -0.185) 0.894 11.692 ( -5.578 -5.578 0.311) 7.894 11.959 ( -17.751 -17.751 0.269) 25.105 12.277 ( -31.621 -31.621 -0.050) 44.719 18.816 ( 10.036 10.036 -0.551) 14.204 18.957 ( 5.498 5.498 -0.073) 7.776 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 4.910 7.508 1.606) 9.114 2.707 ( -1.183 5.693 2.448) 6.309 3.092 ( 2.488 3.846 -1.831) 4.932 3.099 ( 1.892 3.684 -2.309) 4.741 3.292 ( 1.718 1.289 0.182) 2.155 3.323 ( -1.107 0.639 0.394) 1.337 3.505 ( 4.227 6.031 0.529) 7.383 3.528 ( 3.311 6.809 0.213) 7.574 3.825 ( 2.672 1.508 -0.338) 3.086 3.936 ( -6.962 -0.511 0.186) 6.983 5.812 ( 5.503 3.802 0.160) 6.690 5.891 ( -2.009 1.921 0.346) 2.801 11.195 ( 14.017 -10.240 -0.194) 17.360 11.581 ( -21.079 -14.635 0.023) 25.661 11.643 ( 1.325 -13.349 0.331) 13.419 11.779 ( -13.674 -23.828 0.157) 27.474 18.967 ( 4.751 9.140 -0.387) 10.308 19.014 ( 0.169 7.602 -0.221) 7.608 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( 2.998 2.998 2.260) 4.805 2.774 ( 0.987 0.987 2.565) 2.921 3.153 ( 1.928 1.928 -2.170) 3.485 3.157 ( 1.612 1.612 -2.469) 3.360 3.308 ( 0.536 0.536 0.582) 0.956 3.319 ( -0.576 -0.576 0.687) 1.066 3.628 ( 4.759 4.759 0.035) 6.731 3.650 ( 3.456 3.456 0.005) 4.887 3.837 ( 0.752 0.752 -0.137) 1.072 3.889 ( -3.433 -3.433 0.057) 4.856 5.882 ( 2.584 2.584 0.187) 3.659 5.910 ( -0.163 -0.163 0.270) 0.355 11.127 ( 3.563 3.563 -0.180) 5.043 11.315 ( -12.973 -12.973 -0.163) 18.348 11.438 ( -6.776 -6.776 0.348) 9.590 11.442 ( -5.715 -5.715 0.345) 8.090 19.095 ( 3.437 3.437 -0.360) 4.874 19.111 ( 1.905 1.905 -0.300) 2.710 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 0.000 0.000) 0.000 0.443 ( 0.000 0.000 0.000) 0.000 0.519 ( -0.000 -0.000 0.000) 0.000 1.743 ( -0.000 -0.000 0.000) 0.000 1.743 ( -0.000 0.000 0.000) 0.000 2.133 ( -0.000 0.000 0.000) 0.000 2.133 ( -0.000 -0.000 0.000) 0.000 3.391 ( -0.000 -0.000 0.000) 0.000 3.549 ( -0.000 -0.000 0.000) 0.000 3.549 ( -0.000 -0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 12.009 ( 0.000 0.000 0.000) 0.000 12.009 ( -0.000 -0.000 0.000) 0.000 12.058 ( -0.000 -0.000 0.000) 0.000 17.230 ( 0.000 0.000 0.000) 0.000 17.230 ( -0.000 0.000 0.000) 0.000 17.774 ( 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: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -2.890 0.000 0.000) 2.890 0.721 ( 20.799 0.000 0.000) 20.799 1.013 ( 38.572 0.000 0.000) 38.572 1.731 ( -1.088 0.000 0.000) 1.088 1.933 ( 16.198 0.000 0.000) 16.198 2.139 ( 0.625 0.000 0.000) 0.625 2.344 ( 16.611 0.000 0.000) 16.611 3.361 ( -1.787 0.000 0.000) 1.787 3.538 ( -1.043 0.000 0.000) 1.043 3.671 ( 9.273 0.000 0.000) 9.273 4.471 ( 5.596 0.000 0.000) 5.596 5.691 ( -7.426 0.000 0.000) 7.426 12.052 ( -0.453 0.000 0.000) 0.453 12.112 ( 9.944 0.000 0.000) 9.944 12.929 ( 74.131 0.000 0.000) 74.131 16.980 ( -30.299 0.000 0.000) 30.299 17.175 ( -5.369 0.000 0.000) 5.369 17.568 ( -9.876 0.000 0.000) 9.876 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 13.845 0.000 0.000) 13.845 1.146 ( 18.810 0.000 0.000) 18.810 1.700 ( -1.908 0.000 0.000) 1.908 1.791 ( 35.312 0.000 0.000) 35.312 2.171 ( 2.972 0.000 0.000) 2.972 2.311 ( 18.943 0.000 0.000) 18.943 2.681 ( 14.354 0.000 0.000) 14.354 3.368 ( 3.229 0.000 0.000) 3.229 3.506 ( -2.107 0.000 0.000) 2.107 3.802 ( 1.894 0.000 0.000) 1.894 4.698 ( 16.375 0.000 0.000) 16.375 5.533 ( -7.274 0.000 0.000) 7.274 12.043 ( -0.283 0.000 0.000) 0.283 12.410 ( 18.782 0.000 0.000) 18.782 14.441 ( 64.528 0.000 0.000) 64.528 16.084 ( -49.911 0.000 0.000) 49.911 17.010 ( -10.661 0.000 0.000) 10.661 17.476 ( -1.954 0.000 0.000) 1.954 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 23.160 0.000 0.000) 23.160 1.448 ( 9.965 0.000 0.000) 9.965 1.656 ( -2.242 0.000 0.000) 2.242 2.283 ( 8.236 0.000 0.000) 8.236 2.418 ( 24.755 0.000 0.000) 24.755 2.675 ( 15.975 0.000 0.000) 15.975 2.911 ( 8.449 0.000 0.000) 8.449 3.451 ( -3.226 0.000 0.000) 3.226 3.494 ( 7.915 0.000 0.000) 7.915 3.765 ( -4.381 0.000 0.000) 4.381 5.084 ( 19.455 0.000 0.000) 19.455 5.416 ( -3.280 0.000 0.000) 3.280 12.049 ( 1.099 0.000 0.000) 1.099 12.871 ( 25.594 0.000 0.000) 25.594 15.075 ( -46.687 0.000 0.000) 46.687 15.485 ( 37.894 0.000 -0.000) 37.894 16.737 ( -15.788 0.000 0.000) 15.788 17.429 ( -3.273 0.000 0.000) 3.273 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 25.505 0.000 0.000) 25.505 1.567 ( 2.436 0.000 0.000) 2.436 1.612 ( -1.981 0.000 0.000) 1.981 2.497 ( 11.775 0.000 0.000) 11.775 2.788 ( 11.228 0.000 0.000) 11.228 2.959 ( 11.474 0.000 0.000) 11.474 3.064 ( 6.873 0.000 0.000) 6.873 3.372 ( -4.458 0.000 0.000) 4.458 3.619 ( 2.717 0.000 0.000) 2.717 3.656 ( -5.574 0.000 0.000) 5.574 5.428 ( 4.772 0.000 0.000) 4.772 5.453 ( 15.768 0.000 0.000) 15.768 12.099 ( 4.158 0.000 0.000) 4.158 13.446 ( 29.846 0.000 0.000) 29.846 14.187 ( -39.439 0.000 0.000) 39.439 16.075 ( 21.387 0.000 0.000) 21.387 16.362 ( -20.623 0.000 0.000) 20.623 17.329 ( -6.482 0.000 0.000) 6.482 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -1.190 0.000 0.000) 1.190 1.582 ( -0.336 0.000 -0.000) 0.336 1.987 ( 24.762 0.000 0.000) 24.762 2.739 ( 11.321 0.000 0.000) 11.321 2.911 ( 1.325 0.000 0.000) 1.325 3.138 ( 5.717 0.000 0.000) 5.717 3.168 ( 2.362 0.000 -0.000) 2.362 3.266 ( -5.878 0.000 0.000) 5.878 3.559 ( -3.317 0.000 -0.000) 3.317 3.603 ( -2.980 0.000 0.000) 2.980 5.588 ( 9.446 0.000 0.000) 9.446 5.713 ( 9.080 0.000 0.000) 9.080 12.233 ( 9.115 0.000 0.000) 9.115 13.456 ( -31.572 0.000 0.000) 31.572 14.081 ( 31.494 0.000 0.000) 31.494 15.892 ( -24.971 0.000 0.000) 24.971 16.431 ( 14.393 0.000 0.000) 14.393 17.163 ( -9.535 0.000 0.000) 9.535 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.158 0.000 0.000) 0.158 1.570 ( -0.607 0.000 -0.000) 0.607 2.464 ( 21.028 0.000 0.000) 21.028 2.814 ( -11.636 0.000 0.000) 11.636 2.954 ( 9.479 0.000 0.000) 9.479 3.129 ( -7.556 0.000 0.000) 7.556 3.181 ( 0.377 0.000 0.000) 0.377 3.193 ( 0.095 0.000 0.000) 0.095 3.531 ( 0.311 0.000 -0.000) 0.311 3.552 ( -1.583 0.000 0.000) 1.583 5.761 ( 6.265 0.000 0.000) 6.265 5.818 ( 1.078 0.000 0.000) 1.078 12.486 ( 15.779 0.000 0.000) 15.779 12.889 ( -23.520 0.000 0.000) 23.520 14.726 ( 30.880 0.000 0.000) 30.880 15.340 ( -28.531 0.000 0.000) 28.531 16.701 ( 12.325 0.000 0.000) 12.325 16.946 ( -11.395 0.000 0.000) 11.395 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -2.501 -2.501 0.000) 3.537 0.862 ( 15.142 15.142 0.000) 21.414 1.329 ( 24.315 24.315 0.000) 34.387 1.822 ( 3.857 3.857 0.000) 5.454 2.002 ( 9.999 9.999 0.000) 14.141 2.168 ( 1.845 1.845 0.000) 2.610 2.503 ( 13.752 13.752 0.000) 19.448 3.351 ( -0.280 -0.280 0.000) 0.396 3.596 ( 1.336 1.336 0.000) 1.890 3.744 ( 8.952 8.952 0.000) 12.660 4.488 ( 2.642 2.642 0.000) 3.737 5.630 ( -5.162 -5.162 0.000) 7.300 11.948 ( -2.544 -2.544 0.000) 3.598 12.048 ( -0.896 -0.896 0.000) 1.267 13.803 ( 63.543 63.543 0.000) 89.863 16.693 ( -30.936 -30.936 0.000) 43.751 16.996 ( -11.385 -11.385 0.000) 16.100 17.597 ( 2.830 2.830 0.000) 4.002 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 15.150 -0.970 0.000) 15.181 1.253 ( 20.005 9.293 0.000) 22.058 1.834 ( -1.035 11.298 -0.000) 11.346 1.837 ( 21.688 7.460 0.000) 22.935 2.242 ( 7.542 3.690 0.000) 8.397 2.318 ( 17.652 1.194 0.000) 17.692 2.791 ( 11.947 9.471 0.000) 15.245 3.392 ( 5.105 2.970 0.000) 5.906 3.582 ( -1.850 4.074 0.000) 4.475 3.901 ( 2.710 11.406 0.000) 11.723 4.652 ( 14.349 -4.236 0.000) 14.961 5.511 ( -5.730 -1.926 0.000) 6.045 12.028 ( -0.780 -1.442 0.000) 1.640 12.076 ( 13.567 -21.234 0.000) 25.198 15.069 ( 54.235 47.861 0.000) 72.333 15.859 ( -45.582 -21.294 0.000) 50.311 16.737 ( -14.370 -19.990 0.000) 24.620 17.659 ( 2.484 12.003 0.000) 12.258 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 23.053 -0.539 0.000) 23.059 1.593 ( 11.402 12.677 0.000) 17.050 1.808 ( -1.239 13.117 0.000) 13.175 2.146 ( 11.652 -5.143 0.000) 12.737 2.539 ( 18.072 4.427 0.000) 18.606 2.668 ( 15.726 -0.459 0.000) 15.733 2.968 ( 6.054 4.716 0.000) 7.674 3.532 ( -2.930 4.877 0.000) 5.689 3.545 ( 8.052 5.073 0.000) 9.517 3.855 ( -5.699 10.530 0.000) 11.973 5.024 ( 19.640 -5.721 0.000) 20.456 5.424 ( -1.991 0.826 0.000) 2.156 12.021 ( 0.471 -2.860 0.000) 2.899 12.463 ( 23.056 -30.738 0.000) 38.424 14.926 ( -43.867 -14.204 0.000) 46.110 15.965 ( 33.410 37.949 0.000) 50.560 16.397 ( -18.767 -25.902 0.000) 31.986 17.682 ( -0.452 17.648 0.000) 17.654 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 21.419 -1.338 0.000) 21.461 1.716 ( 1.865 13.598 0.000) 13.725 1.806 ( 2.470 14.688 0.000) 14.894 2.416 ( 14.018 -5.207 0.000) 14.953 2.848 ( 10.651 3.263 0.000) 11.140 2.951 ( 11.576 -0.600 0.000) 11.591 3.084 ( 5.904 1.864 0.000) 6.192 3.463 ( -3.815 6.089 0.000) 7.185 3.650 ( 1.207 3.036 0.000) 3.267 3.711 ( -7.544 6.999 0.000) 10.291 5.402 ( 16.362 -4.776 0.000) 17.045 5.455 ( 5.147 2.583 0.000) 5.758 12.060 ( 3.621 -3.962 0.000) 5.367 12.997 ( 28.267 -35.875 0.000) 45.673 14.081 ( -37.884 -10.140 0.000) 39.218 15.966 ( -23.088 -30.851 0.000) 38.534 16.498 ( 19.853 33.793 0.000) 39.194 17.634 ( -4.293 22.044 0.000) 22.458 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 2.934 6.532 0.000) 7.160 1.719 ( -0.846 12.446 -0.000) 12.475 2.051 ( 20.531 6.893 0.000) 21.657 2.681 ( 10.644 -3.275 0.000) 11.136 2.985 ( 3.851 4.501 0.000) 5.924 3.134 ( 5.896 -0.301 0.000) 5.904 3.189 ( 2.939 2.044 -0.000) 3.580 3.370 ( -5.382 8.451 0.000) 10.019 3.573 ( -5.013 2.202 -0.000) 5.475 3.606 ( -4.154 0.485 0.000) 4.183 5.609 ( 8.640 2.001 0.000) 8.869 5.675 ( 9.821 -3.450 0.000) 10.409 12.183 ( 8.685 -4.853 0.000) 9.949 13.375 ( -30.692 -7.865 0.000) 31.684 13.607 ( 30.637 -38.527 0.000) 49.224 15.451 ( -26.846 -34.935 0.000) 44.058 16.834 ( 13.826 32.047 0.000) 34.902 17.508 ( -7.829 25.683 0.000) 26.850 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.681 10.436 0.000) 10.458 1.698 ( -1.030 11.588 -0.000) 11.634 2.479 ( 19.094 2.035 0.000) 19.202 2.761 ( -5.741 -2.155 0.000) 6.132 3.068 ( 5.988 7.024 0.000) 9.230 3.185 ( -1.490 0.805 0.000) 1.694 3.202 ( 0.004 3.080 0.000) 3.080 3.243 ( -5.762 8.711 -0.000) 10.444 3.523 ( -0.197 -0.695 -0.000) 0.722 3.541 ( -1.746 -1.047 0.000) 2.035 5.761 ( 5.201 0.080 0.000) 5.202 5.798 ( 1.993 -1.848 0.000) 2.718 12.428 ( 15.369 -5.629 0.000) 16.367 12.822 ( -22.978 -6.523 0.000) 23.886 14.243 ( 30.930 -39.154 0.000) 49.897 14.868 ( -29.575 -37.854 0.000) 48.037 17.093 ( 11.690 30.624 0.000) 32.780 17.320 ( -10.247 28.575 0.000) 30.357 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 13.156 13.156 0.000) 18.605 1.512 ( 15.849 15.849 0.000) 22.414 2.053 ( 7.140 7.140 0.000) 10.098 2.091 ( 13.087 13.087 0.000) 18.507 2.300 ( 4.601 4.601 0.000) 6.506 2.408 ( 9.091 9.091 0.000) 12.856 2.969 ( 6.157 6.157 0.000) 8.707 3.516 ( 8.749 8.749 0.000) 12.373 3.609 ( -0.688 -0.688 0.000) 0.972 4.221 ( 13.374 13.374 0.000) 18.914 4.573 ( 0.698 0.698 0.000) 0.987 5.467 ( -1.852 -1.852 0.000) 2.618 11.784 ( -5.712 -5.712 0.000) 8.078 11.999 ( -1.133 -1.133 0.000) 1.603 15.265 ( -34.426 -34.426 0.000) 48.686 16.040 ( 42.572 42.572 0.000) 60.206 16.296 ( -22.485 -22.485 0.000) 31.798 17.882 ( 9.188 9.188 0.000) 12.993 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 21.270 8.764 0.000) 23.005 1.875 ( 17.762 12.586 0.000) 21.769 2.121 ( 1.138 15.667 0.000) 15.708 2.193 ( 0.862 10.887 0.000) 10.921 2.566 ( 17.119 -0.943 0.000) 17.145 2.669 ( 14.174 1.017 0.000) 14.210 3.053 ( 2.964 2.945 0.000) 4.179 3.577 ( -2.188 0.040 0.000) 2.189 3.687 ( 6.193 7.618 0.000) 9.817 4.206 ( -9.315 21.208 0.000) 23.163 4.861 ( 20.960 -9.480 0.000) 23.005 5.458 ( 1.414 2.661 0.000) 3.014 11.807 ( 5.413 -20.915 0.000) 21.605 12.017 ( 4.796 -5.982 0.000) 7.668 14.517 ( -36.927 -24.612 0.000) 44.378 15.808 ( -25.176 -30.316 0.000) 39.407 16.765 ( 28.032 36.374 0.000) 45.923 18.027 ( 4.858 15.037 0.000) 15.802 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 21.163 6.267 0.000) 22.072 2.072 ( 0.252 19.661 -0.000) 19.662 2.149 ( 2.508 17.638 0.000) 17.816 2.352 ( 15.453 -0.236 0.000) 15.455 2.879 ( 12.027 -0.089 0.000) 12.027 2.940 ( 11.635 -0.260 0.000) 11.638 3.123 ( 4.462 1.524 0.000) 4.715 3.526 ( -2.607 0.557 0.000) 2.666 3.733 ( -1.811 4.452 0.000) 4.806 3.979 ( -11.857 16.798 0.000) 20.561 5.275 ( 18.159 -6.870 0.000) 19.415 5.534 ( 5.770 5.007 0.000) 7.639 11.904 ( 4.252 -13.996 0.000) 14.627 12.274 ( 19.455 -27.520 0.000) 33.702 13.783 ( -33.908 -18.464 0.000) 38.609 15.257 ( -28.334 -36.554 0.000) 46.250 17.225 ( 17.606 33.828 0.000) 38.135 18.079 ( 0.187 20.006 0.000) 20.007 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 11.307 8.399 0.000) 14.085 2.040 ( -2.201 17.287 0.000) 17.427 2.278 ( 11.327 14.314 0.000) 18.254 2.653 ( 11.753 1.072 0.000) 11.802 3.048 ( 5.390 1.706 0.000) 5.654 3.129 ( 6.353 -0.051 0.000) 6.353 3.240 ( 5.970 2.177 0.000) 6.355 3.478 ( -1.765 1.098 0.000) 2.079 3.636 ( -6.559 2.714 0.000) 7.099 3.736 ( -11.481 13.135 0.000) 17.446 5.586 ( 11.782 -4.675 0.000) 12.675 5.669 ( 6.518 3.753 0.000) 7.521 12.025 ( 8.137 -11.192 0.000) 13.837 12.760 ( 26.868 -39.411 0.000) 47.698 13.139 ( -28.353 -14.778 0.000) 31.973 14.647 ( -30.831 -41.270 0.000) 51.515 17.525 ( 12.232 32.364 0.000) 34.598 18.038 ( -4.039 24.270 0.000) 24.604 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 3.352 13.749 0.000) 14.152 1.995 ( -2.217 15.925 0.000) 16.079 2.571 ( 14.359 7.115 0.000) 16.025 2.764 ( -2.386 2.625 0.000) 3.547 3.144 ( 4.121 1.386 0.000) 4.348 3.192 ( -0.066 0.424 0.000) 0.429 3.346 ( 5.124 8.583 0.000) 9.996 3.456 ( -1.813 6.612 0.000) 6.856 3.521 ( -3.495 -0.056 -0.000) 3.496 3.526 ( -7.141 4.912 0.000) 8.668 5.752 ( 4.350 -2.200 -0.000) 4.875 5.769 ( 2.491 0.767 0.000) 2.606 12.255 ( 14.445 -11.308 0.000) 18.345 12.624 ( -21.540 -12.539 0.000) 24.924 13.355 ( 30.534 -43.913 0.000) 53.485 13.999 ( -31.750 -44.047 0.000) 54.297 17.746 ( 9.557 30.526 0.000) 31.987 17.920 ( -7.245 27.822 0.000) 28.750 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 16.899 16.899 0.000) 23.899 2.130 ( 13.506 13.506 0.000) 19.100 2.385 ( 8.593 8.593 0.000) 12.153 2.500 ( 7.780 7.780 0.000) 11.003 2.543 ( 7.392 7.392 0.000) 10.454 2.747 ( 7.590 7.590 0.000) 10.733 3.097 ( 1.845 1.845 0.000) 2.609 3.558 ( -1.626 -1.626 0.000) 2.299 3.807 ( 3.157 3.157 0.000) 4.465 4.515 ( -3.486 -3.486 0.000) 4.930 4.784 ( 13.439 13.439 0.000) 19.006 5.537 ( 4.973 4.973 0.000) 7.033 11.492 ( -7.930 -7.930 0.000) 11.215 11.955 ( -1.225 -1.225 0.000) 1.733 13.952 ( -29.376 -29.376 0.000) 41.544 15.166 ( -32.007 -32.007 0.000) 45.265 17.404 ( 25.635 25.635 0.000) 36.253 18.286 ( 9.961 9.961 0.000) 14.087 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 18.839 12.933 0.000) 22.851 2.399 ( 6.386 6.540 0.000) 9.141 2.493 ( 3.651 14.876 -0.000) 15.318 2.494 ( 5.733 18.214 0.000) 19.095 2.864 ( 14.240 -0.646 0.000) 14.255 2.954 ( 10.729 2.053 0.000) 10.924 3.146 ( 3.403 0.998 0.000) 3.546 3.517 ( -2.231 -1.144 0.000) 2.507 3.808 ( -2.818 2.340 0.000) 3.663 4.282 ( -13.729 9.763 0.000) 16.846 5.175 ( 18.993 -0.757 0.000) 19.008 5.652 ( 5.798 6.113 0.000) 8.425 11.474 ( 5.347 -20.797 0.000) 21.473 11.975 ( 3.722 -7.133 0.000) 8.046 13.344 ( -29.032 -23.550 0.000) 37.382 14.492 ( -33.426 -37.440 0.000) 50.190 17.834 ( 16.692 25.062 0.000) 30.112 18.435 ( 4.573 14.407 0.000) 15.115 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 14.024 11.182 0.000) 17.936 2.374 ( -2.927 14.057 0.000) 14.359 2.589 ( 6.586 14.806 0.000) 16.205 2.738 ( 11.095 7.181 0.000) 13.216 3.077 ( 6.417 1.763 0.000) 6.655 3.140 ( 6.660 1.351 0.000) 6.795 3.263 ( 7.991 0.311 0.000) 7.997 3.474 ( -1.647 -0.911 0.000) 1.882 3.710 ( -6.044 3.897 0.000) 7.192 3.999 ( -13.488 10.486 0.000) 17.084 5.513 ( 13.488 -1.579 0.000) 13.580 5.757 ( 3.963 4.567 0.000) 6.047 11.668 ( 12.424 -23.239 0.000) 26.352 12.140 ( 13.159 -19.324 0.000) 23.379 12.781 ( -25.272 -19.558 0.000) 31.956 13.797 ( -33.816 -40.640 0.000) 52.869 18.115 ( 11.122 24.641 0.000) 27.035 18.478 ( -0.327 18.186 0.000) 18.189 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 6.381 12.677 0.000) 14.193 2.310 ( -3.457 14.075 0.000) 14.493 2.761 ( 8.681 10.502 0.000) 13.626 2.865 ( 0.227 6.595 0.000) 6.599 3.172 ( 3.420 1.780 0.000) 3.855 3.210 ( 0.230 1.565 0.000) 1.582 3.430 ( 6.429 0.111 0.000) 6.430 3.463 ( 0.548 -1.061 -0.000) 1.194 3.609 ( -1.320 7.709 0.000) 7.821 3.740 ( -11.234 10.251 0.000) 15.208 5.723 ( 6.822 -0.352 0.000) 6.832 5.796 ( -0.537 1.941 0.000) 2.014 11.954 ( 15.358 -18.236 0.000) 23.842 12.315 ( -19.974 -17.271 0.000) 26.406 12.533 ( 24.627 -34.054 0.000) 42.026 13.119 ( -31.487 -40.487 0.000) 51.290 18.305 ( 7.564 23.445 0.000) 24.635 18.428 ( -4.310 21.252 0.000) 21.685 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 15.456 15.456 0.000) 21.857 2.543 ( 6.471 6.471 0.000) 9.152 2.726 ( 7.634 7.634 -0.000) 10.796 2.777 ( 5.967 5.967 0.000) 8.439 2.941 ( 11.479 11.479 0.000) 16.233 3.048 ( 7.093 7.093 0.000) 10.031 3.175 ( 2.040 2.040 0.000) 2.886 3.485 ( -1.782 -1.782 0.000) 2.520 3.821 ( -1.006 -1.006 0.000) 1.423 4.312 ( -5.868 -5.868 0.000) 8.298 5.294 ( 11.051 11.051 0.000) 15.628 5.770 ( 5.026 5.026 0.000) 7.108 11.191 ( -5.951 -5.951 0.000) 8.415 11.873 ( -3.029 -3.029 0.000) 4.284 12.842 ( -24.499 -24.499 0.000) 34.647 13.727 ( -36.763 -36.763 0.000) 51.990 18.260 ( 16.717 16.717 0.000) 23.642 18.669 ( 8.369 8.369 0.000) 11.836 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 12.716 12.566 0.000) 17.877 2.604 ( -0.347 8.618 0.000) 8.625 2.847 ( 5.314 9.607 0.000) 10.979 2.896 ( 6.688 6.226 0.000) 9.137 3.159 ( 5.735 6.888 0.000) 8.963 3.200 ( 6.307 4.771 0.000) 7.908 3.272 ( 8.896 1.156 0.000) 8.971 3.450 ( -1.286 -1.180 0.000) 1.745 3.776 ( -2.896 2.256 0.000) 3.671 4.123 ( -10.998 1.368 0.000) 11.082 5.544 ( 11.772 4.561 0.000) 12.625 5.846 ( 2.060 3.762 0.000) 4.289 11.227 ( 9.019 -16.380 0.000) 18.698 11.859 ( 2.126 -10.203 0.000) 10.422 12.360 ( -22.000 -20.609 0.000) 30.145 12.992 ( -34.100 -37.319 0.000) 50.552 18.538 ( 10.621 16.641 0.000) 19.742 18.783 ( 2.819 11.544 0.000) 11.884 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 6.938 11.192 0.000) 13.168 2.563 ( -3.304 10.501 0.000) 11.008 2.957 ( 4.646 7.585 0.000) 8.895 2.995 ( 1.696 5.058 0.000) 5.335 3.233 ( 2.697 3.995 0.000) 4.820 3.267 ( 0.064 3.901 0.000) 3.902 3.438 ( 4.518 1.779 0.000) 4.856 3.450 ( 1.170 0.388 -0.000) 1.233 3.751 ( 2.422 5.345 0.000) 5.868 3.897 ( -10.242 4.788 0.000) 11.306 5.745 ( 7.449 2.497 0.000) 7.857 5.845 ( -2.312 2.625 0.000) 3.498 11.527 ( 18.810 -20.923 0.000) 28.135 11.935 ( -19.879 -18.809 0.000) 27.367 11.987 ( 11.184 -20.166 0.000) 23.059 12.363 ( -25.612 -32.668 0.000) 41.512 18.708 ( 6.100 15.807 0.000) 16.943 18.791 ( -1.917 14.067 0.000) 14.198 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 10.233 10.233 0.000) 14.472 2.727 ( 2.962 2.962 0.000) 4.189 2.990 ( 4.991 4.991 -0.000) 7.059 2.996 ( 4.499 4.499 0.000) 6.362 3.260 ( 1.895 1.895 0.000) 2.680 3.310 ( 4.097 4.097 0.000) 5.795 3.385 ( 9.171 9.171 0.000) 12.970 3.441 ( 1.212 1.212 -0.000) 1.714 3.800 ( 0.318 0.318 0.000) 0.450 4.074 ( -5.312 -5.312 0.000) 7.513 5.676 ( 7.336 7.336 0.000) 10.374 5.901 ( 1.356 1.356 0.000) 1.918 11.049 ( -0.664 -0.664 0.000) 0.939 11.696 ( -5.541 -5.541 0.000) 7.835 11.962 ( -17.740 -17.740 0.000) 25.089 12.276 ( -31.646 -31.646 0.000) 44.754 18.810 ( 10.122 10.122 0.000) 14.314 18.956 ( 5.430 5.430 0.000) 7.680 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 5.476 7.968 -0.000) 9.668 2.735 ( -1.643 5.950 0.000) 6.173 3.069 ( 2.466 3.885 0.000) 4.602 3.073 ( 2.188 3.164 0.000) 3.846 3.295 ( 1.715 1.586 0.000) 2.336 3.328 ( -1.206 1.030 0.000) 1.586 3.511 ( 3.816 5.549 -0.000) 6.734 3.530 ( 3.259 6.607 0.000) 7.367 3.821 ( 3.077 1.608 0.000) 3.472 3.938 ( -7.141 -0.578 0.000) 7.164 5.814 ( 5.610 3.783 0.000) 6.766 5.894 ( -2.088 1.887 0.000) 2.814 11.193 ( 14.056 -10.247 0.000) 17.394 11.582 ( -21.315 -14.671 0.000) 25.876 11.647 ( 1.304 -13.328 0.000) 13.391 11.780 ( -13.463 -23.779 0.000) 27.326 18.963 ( 4.839 9.145 0.000) 10.346 19.012 ( 0.084 7.558 0.000) 7.559 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 3.279 3.279 -0.000) 4.637 2.804 ( 0.898 0.898 0.000) 1.270 3.128 ( 1.711 1.711 0.000) 2.419 3.128 ( 1.701 1.701 -0.000) 2.405 3.314 ( 0.652 0.652 0.000) 0.922 3.327 ( -0.555 -0.555 0.000) 0.786 3.629 ( 4.645 4.645 -0.000) 6.569 3.651 ( 3.397 3.397 0.000) 4.804 3.836 ( 0.878 0.878 0.000) 1.242 3.890 ( -3.501 -3.501 0.000) 4.952 5.884 ( 2.621 2.621 0.000) 3.706 5.913 ( -0.208 -0.208 0.000) 0.294 11.125 ( 3.579 3.579 0.000) 5.062 11.313 ( -12.996 -12.996 0.000) 18.379 11.442 ( -6.760 -6.760 0.000) 9.560 11.446 ( -5.717 -5.717 0.000) 8.084 19.091 ( 3.461 3.461 0.000) 4.894 19.108 ( 1.866 1.866 0.000) 2.639 =================== 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 10.0 213.558 213.558 12.236 -0.000 -0.000 0.000 3/18252 20.0 92.142 92.142 4.688 -0.000 -0.000 0.000 3/18252 30.0 56.197 56.197 2.560 -0.000 -0.000 0.000 3/18252 40.0 40.983 40.983 1.776 0.000 0.000 0.000 3/18252 50.0 32.512 32.512 1.383 0.000 0.000 0.000 3/18252 60.0 27.087 27.087 1.145 0.000 0.000 0.000 3/18252 70.0 23.332 23.332 0.983 0.000 0.000 0.000 3/18252 80.0 20.595 20.595 0.864 0.000 0.000 0.000 3/18252 90.0 18.520 18.520 0.774 0.000 0.000 0.000 3/18252 100.0 16.894 16.894 0.703 0.000 0.000 0.000 3/18252 110.0 15.581 15.581 0.645 0.000 0.000 0.000 3/18252 120.0 14.495 14.495 0.598 0.000 0.000 0.000 3/18252 130.0 13.577 13.577 0.558 0.000 0.000 0.000 3/18252 140.0 12.787 12.787 0.524 0.000 0.000 0.000 3/18252 150.0 12.097 12.097 0.494 0.000 0.000 0.000 3/18252 160.0 11.487 11.487 0.468 0.000 0.000 0.000 3/18252 170.0 10.941 10.941 0.445 0.000 0.000 0.000 3/18252 180.0 10.448 10.448 0.425 0.000 0.000 0.000 3/18252 190.0 10.001 10.001 0.406 0.000 0.000 0.000 3/18252 200.0 9.592 9.592 0.389 0.000 0.000 0.000 3/18252 210.0 9.217 9.217 0.374 0.000 0.000 0.000 3/18252 220.0 8.870 8.870 0.359 0.000 0.000 0.000 3/18252 230.0 8.548 8.548 0.346 0.000 0.000 0.000 3/18252 240.0 8.249 8.249 0.334 0.000 0.000 0.000 3/18252 250.0 7.971 7.971 0.322 0.000 0.000 0.000 3/18252 260.0 7.710 7.710 0.312 0.000 0.000 0.000 3/18252 270.0 7.465 7.465 0.302 -0.000 0.000 0.000 3/18252 280.0 7.235 7.235 0.292 -0.000 0.000 0.000 3/18252 290.0 7.019 7.019 0.284 -0.000 0.000 0.000 3/18252 300.0 6.815 6.815 0.275 -0.000 0.000 0.000 3/18252 310.0 6.622 6.622 0.267 -0.000 0.000 0.000 3/18252 320.0 6.439 6.439 0.260 -0.000 0.000 0.000 3/18252 330.0 6.266 6.266 0.253 -0.000 0.000 0.000 3/18252 340.0 6.102 6.102 0.246 -0.000 0.000 0.000 3/18252 350.0 5.946 5.946 0.240 -0.000 0.000 0.000 3/18252 360.0 5.797 5.797 0.234 -0.000 0.000 0.000 3/18252 370.0 5.656 5.656 0.228 -0.000 0.000 0.000 3/18252 380.0 5.521 5.521 0.223 -0.000 0.000 0.000 3/18252 390.0 5.392 5.392 0.218 -0.000 0.000 0.000 3/18252 400.0 5.269 5.269 0.213 -0.000 0.000 0.000 3/18252 410.0 5.151 5.151 0.208 -0.000 0.000 0.000 3/18252 420.0 5.038 5.038 0.203 -0.000 0.000 0.000 3/18252 430.0 4.930 4.930 0.199 -0.000 0.000 0.000 3/18252 440.0 4.826 4.826 0.195 -0.000 0.000 0.000 3/18252 450.0 4.727 4.727 0.191 -0.000 0.000 0.000 3/18252 460.0 4.631 4.631 0.187 -0.000 0.000 0.000 3/18252 470.0 4.539 4.539 0.183 -0.000 0.000 0.000 3/18252 480.0 4.451 4.451 0.180 -0.000 0.000 0.000 3/18252 490.0 4.366 4.366 0.176 -0.000 0.000 0.000 3/18252 500.0 4.284 4.284 0.173 -0.000 0.000 0.000 3/18252 510.0 4.205 4.205 0.170 -0.000 0.000 0.000 3/18252 520.0 4.128 4.128 0.167 -0.000 0.000 0.000 3/18252 530.0 4.055 4.055 0.164 -0.000 0.000 0.000 3/18252 540.0 3.984 3.984 0.161 -0.000 0.000 0.000 3/18252 550.0 3.915 3.915 0.158 -0.000 0.000 0.000 3/18252 560.0 3.849 3.849 0.155 -0.000 0.000 0.000 3/18252 570.0 3.784 3.784 0.153 -0.000 0.000 0.000 3/18252 580.0 3.722 3.722 0.150 -0.000 0.000 0.000 3/18252 590.0 3.662 3.662 0.148 -0.000 0.000 0.000 3/18252 600.0 3.604 3.604 0.145 -0.000 0.000 0.000 3/18252 610.0 3.547 3.547 0.143 -0.000 0.000 0.000 3/18252 620.0 3.492 3.492 0.141 -0.000 0.000 0.000 3/18252 630.0 3.439 3.439 0.139 -0.000 0.000 0.000 3/18252 640.0 3.388 3.388 0.137 -0.000 0.000 0.000 3/18252 650.0 3.338 3.338 0.135 -0.000 0.000 0.000 3/18252 660.0 3.289 3.289 0.133 -0.000 0.000 0.000 3/18252 670.0 3.242 3.242 0.131 -0.000 0.000 0.000 3/18252 680.0 3.196 3.196 0.129 -0.000 0.000 0.000 3/18252 690.0 3.151 3.151 0.127 -0.000 0.000 0.000 3/18252 700.0 3.108 3.108 0.125 -0.000 0.000 0.000 3/18252 710.0 3.065 3.065 0.124 -0.000 0.000 0.000 3/18252 720.0 3.024 3.024 0.122 -0.000 0.000 0.000 3/18252 730.0 2.984 2.984 0.120 -0.000 0.000 0.000 3/18252 740.0 2.945 2.945 0.119 -0.000 0.000 0.000 3/18252 750.0 2.907 2.907 0.117 -0.000 0.000 0.000 3/18252 760.0 2.870 2.870 0.116 -0.000 0.000 0.000 3/18252 770.0 2.833 2.833 0.114 -0.000 0.000 0.000 3/18252 780.0 2.798 2.798 0.113 -0.000 0.000 0.000 3/18252 790.0 2.764 2.764 0.111 -0.000 0.000 0.000 3/18252 800.0 2.730 2.730 0.110 -0.000 0.000 0.000 3/18252 810.0 2.697 2.697 0.109 -0.000 0.000 0.000 3/18252 820.0 2.665 2.665 0.107 -0.000 0.000 0.000 3/18252 830.0 2.634 2.634 0.106 -0.000 0.000 0.000 3/18252 840.0 2.603 2.603 0.105 -0.000 0.000 0.000 3/18252 850.0 2.573 2.573 0.104 -0.000 0.000 0.000 3/18252 860.0 2.544 2.544 0.103 -0.000 0.000 0.000 3/18252 870.0 2.516 2.516 0.101 -0.000 0.000 0.000 3/18252 880.0 2.488 2.488 0.100 -0.000 0.000 0.000 3/18252 890.0 2.460 2.460 0.099 -0.000 0.000 0.000 3/18252 900.0 2.434 2.434 0.098 -0.000 0.000 0.000 3/18252 910.0 2.408 2.408 0.097 -0.000 0.000 0.000 3/18252 920.0 2.382 2.382 0.096 -0.000 0.000 0.000 3/18252 930.0 2.357 2.357 0.095 -0.000 0.000 0.000 3/18252 940.0 2.332 2.332 0.094 -0.000 0.000 0.000 3/18252 950.0 2.308 2.308 0.093 -0.000 0.000 0.000 3/18252 960.0 2.285 2.285 0.092 -0.000 0.000 0.000 3/18252 970.0 2.262 2.262 0.091 -0.000 0.000 0.000 3/18252 980.0 2.239 2.239 0.090 -0.000 0.000 0.000 3/18252 990.0 2.217 2.217 0.089 -0.000 0.000 0.000 3/18252 1000.0 2.195 2.195 0.088 -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 23:34:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|