----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:38:18]------------------------- 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 3.999939400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.999939400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.990295540000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 Se 0.50000000000000 0.00000000000000 0.63554035083269 78.960 4 Se 0.00000000000000 0.50000000000000 0.36445964916731 78.960 *5 Th 0.50000000000000 0.00000000000000 0.18850613398196 232.038 6 Th 0.00000000000000 0.50000000000000 0.81149386601804 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.999939400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.999939400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.990295540000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 Se 0.50000000000000 0.00000000000000 0.63554035083269 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.36445964916731 78.960 > 4 *5 Th 0.50000000000000 0.00000000000000 0.18850613398196 232.038 > 5 6 Th 0.00000000000000 0.50000000000000 0.81149386601804 232.038 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.999818200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.999818200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.980591080000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 Se 0.16666666666667 0.00000000000000 0.31777017541634 78.960 > 3 38 Se 0.50000000000000 0.00000000000000 0.31777017541634 78.960 > 3 39 Se 0.83333333333333 0.00000000000000 0.31777017541634 78.960 > 3 40 Se 0.16666666666667 0.33333333333333 0.31777017541634 78.960 > 3 41 Se 0.50000000000000 0.33333333333333 0.31777017541634 78.960 > 3 42 Se 0.83333333333333 0.33333333333333 0.31777017541634 78.960 > 3 43 Se 0.16666666666667 0.66666666666667 0.31777017541634 78.960 > 3 44 Se 0.50000000000000 0.66666666666667 0.31777017541634 78.960 > 3 45 Se 0.83333333333333 0.66666666666667 0.31777017541634 78.960 > 3 46 Se 0.16666666666667 0.00000000000000 0.81777017541634 78.960 > 3 47 Se 0.50000000000000 0.00000000000000 0.81777017541634 78.960 > 3 48 Se 0.83333333333333 0.00000000000000 0.81777017541634 78.960 > 3 49 Se 0.16666666666667 0.33333333333333 0.81777017541634 78.960 > 3 50 Se 0.50000000000000 0.33333333333333 0.81777017541634 78.960 > 3 51 Se 0.83333333333333 0.33333333333333 0.81777017541634 78.960 > 3 52 Se 0.16666666666667 0.66666666666667 0.81777017541634 78.960 > 3 53 Se 0.50000000000000 0.66666666666667 0.81777017541634 78.960 > 3 54 Se 0.83333333333333 0.66666666666667 0.81777017541634 78.960 > 3 55 Se 0.00000000000000 0.16666666666667 0.18222982458366 78.960 > 4 56 Se 0.33333333333333 0.16666666666667 0.18222982458366 78.960 > 4 57 Se 0.66666666666667 0.16666666666667 0.18222982458366 78.960 > 4 58 Se 0.00000000000000 0.50000000000000 0.18222982458366 78.960 > 4 59 Se 0.33333333333333 0.50000000000000 0.18222982458366 78.960 > 4 60 Se 0.66666666666667 0.50000000000000 0.18222982458366 78.960 > 4 61 Se 0.00000000000000 0.83333333333333 0.18222982458366 78.960 > 4 62 Se 0.33333333333333 0.83333333333333 0.18222982458366 78.960 > 4 63 Se 0.66666666666667 0.83333333333333 0.18222982458366 78.960 > 4 64 Se 0.00000000000000 0.16666666666667 0.68222982458366 78.960 > 4 65 Se 0.33333333333333 0.16666666666667 0.68222982458366 78.960 > 4 66 Se 0.66666666666667 0.16666666666667 0.68222982458366 78.960 > 4 67 Se 0.00000000000000 0.50000000000000 0.68222982458366 78.960 > 4 68 Se 0.33333333333333 0.50000000000000 0.68222982458366 78.960 > 4 69 Se 0.66666666666667 0.50000000000000 0.68222982458366 78.960 > 4 70 Se 0.00000000000000 0.83333333333333 0.68222982458366 78.960 > 4 71 Se 0.33333333333333 0.83333333333333 0.68222982458366 78.960 > 4 72 Se 0.66666666666667 0.83333333333333 0.68222982458366 78.960 > 4 *73 Th 0.16666666666667 0.00000000000000 0.09425306699098 232.038 > 5 74 Th 0.50000000000000 0.00000000000000 0.09425306699098 232.038 > 5 75 Th 0.83333333333333 0.00000000000000 0.09425306699098 232.038 > 5 76 Th 0.16666666666667 0.33333333333333 0.09425306699098 232.038 > 5 77 Th 0.50000000000000 0.33333333333333 0.09425306699098 232.038 > 5 78 Th 0.83333333333333 0.33333333333333 0.09425306699098 232.038 > 5 79 Th 0.16666666666667 0.66666666666667 0.09425306699098 232.038 > 5 80 Th 0.50000000000000 0.66666666666667 0.09425306699098 232.038 > 5 81 Th 0.83333333333333 0.66666666666667 0.09425306699098 232.038 > 5 82 Th 0.16666666666667 0.00000000000000 0.59425306699098 232.038 > 5 83 Th 0.50000000000000 0.00000000000000 0.59425306699098 232.038 > 5 84 Th 0.83333333333333 0.00000000000000 0.59425306699098 232.038 > 5 85 Th 0.16666666666667 0.33333333333333 0.59425306699098 232.038 > 5 86 Th 0.50000000000000 0.33333333333333 0.59425306699098 232.038 > 5 87 Th 0.83333333333333 0.33333333333333 0.59425306699098 232.038 > 5 88 Th 0.16666666666667 0.66666666666667 0.59425306699098 232.038 > 5 89 Th 0.50000000000000 0.66666666666667 0.59425306699098 232.038 > 5 90 Th 0.83333333333333 0.66666666666667 0.59425306699098 232.038 > 5 91 Th 0.00000000000000 0.16666666666667 0.40574693300902 232.038 > 6 92 Th 0.33333333333333 0.16666666666667 0.40574693300902 232.038 > 6 93 Th 0.66666666666667 0.16666666666667 0.40574693300902 232.038 > 6 94 Th 0.00000000000000 0.50000000000000 0.40574693300902 232.038 > 6 95 Th 0.33333333333333 0.50000000000000 0.40574693300902 232.038 > 6 96 Th 0.66666666666667 0.50000000000000 0.40574693300902 232.038 > 6 97 Th 0.00000000000000 0.83333333333333 0.40574693300902 232.038 > 6 98 Th 0.33333333333333 0.83333333333333 0.40574693300902 232.038 > 6 99 Th 0.66666666666667 0.83333333333333 0.40574693300902 232.038 > 6 100 Th 0.00000000000000 0.16666666666667 0.90574693300902 232.038 > 6 101 Th 0.33333333333333 0.16666666666667 0.90574693300902 232.038 > 6 102 Th 0.66666666666667 0.16666666666667 0.90574693300902 232.038 > 6 103 Th 0.00000000000000 0.50000000000000 0.90574693300902 232.038 > 6 104 Th 0.33333333333333 0.50000000000000 0.90574693300902 232.038 > 6 105 Th 0.66666666666667 0.50000000000000 0.90574693300902 232.038 > 6 106 Th 0.00000000000000 0.83333333333333 0.90574693300902 232.038 > 6 107 Th 0.33333333333333 0.83333333333333 0.90574693300902 232.038 > 6 108 Th 0.66666666666667 0.83333333333333 0.90574693300902 232.038 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0644508 0.0000000 0.0000000 0.0000000 9.0644508 0.0000000 0.0000000 0.0000000 7.9370837 -------------------------- Born effective charges -------------------------- 1 O -3.1462506 0.0000000 0.0000000 0.0000000 -3.1462506 0.0000000 0.0000000 0.0000000 -3.8878264 2 O -3.1462506 0.0000000 0.0000000 0.0000000 -3.1462506 0.0000000 0.0000000 0.0000000 -3.8878264 3 Se -2.7575012 0.0000000 0.0000000 0.0000000 -2.7575012 0.0000000 0.0000000 0.0000000 -1.9631572 4 Se -2.7575012 0.0000000 0.0000000 0.0000000 -2.7575012 0.0000000 0.0000000 0.0000000 -1.9631572 5 Th 5.9037519 0.0000000 0.0000000 0.0000000 5.9037519 0.0000000 0.0000000 0.0000000 5.8509836 6 Th 5.9037519 0.0000000 0.0000000 0.0000000 5.9037519 0.0000000 0.0000000 0.0000000 5.8509836 ---------------------------------------------------------------------------- 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: 0.166 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:38:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:38:23]------------------------- 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 3.999939400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.999939400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.990295540000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Se 0.50000000000000 0.00000000000000 0.63554035083269 78.960 4 Se 0.00000000000000 0.50000000000000 0.36445964916731 78.960 5 Th 0.50000000000000 0.00000000000000 0.18850613398196 232.038 6 Th 0.00000000000000 0.50000000000000 0.81149386601804 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.999818200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.999818200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.980591080000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Se 0.16666666666667 0.00000000000000 0.31777017541634 78.960 > 37 38 Se 0.50000000000000 0.00000000000000 0.31777017541634 78.960 > 37 39 Se 0.83333333333333 0.00000000000000 0.31777017541634 78.960 > 37 40 Se 0.16666666666667 0.33333333333333 0.31777017541634 78.960 > 37 41 Se 0.50000000000000 0.33333333333333 0.31777017541634 78.960 > 37 42 Se 0.83333333333333 0.33333333333333 0.31777017541634 78.960 > 37 43 Se 0.16666666666667 0.66666666666667 0.31777017541634 78.960 > 37 44 Se 0.50000000000000 0.66666666666667 0.31777017541634 78.960 > 37 45 Se 0.83333333333333 0.66666666666667 0.31777017541634 78.960 > 37 46 Se 0.16666666666667 0.00000000000000 0.81777017541634 78.960 > 37 47 Se 0.50000000000000 0.00000000000000 0.81777017541634 78.960 > 37 48 Se 0.83333333333333 0.00000000000000 0.81777017541634 78.960 > 37 49 Se 0.16666666666667 0.33333333333333 0.81777017541634 78.960 > 37 50 Se 0.50000000000000 0.33333333333333 0.81777017541634 78.960 > 37 51 Se 0.83333333333333 0.33333333333333 0.81777017541634 78.960 > 37 52 Se 0.16666666666667 0.66666666666667 0.81777017541634 78.960 > 37 53 Se 0.50000000000000 0.66666666666667 0.81777017541634 78.960 > 37 54 Se 0.83333333333333 0.66666666666667 0.81777017541634 78.960 > 37 55 Se 0.00000000000000 0.16666666666667 0.18222982458366 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.18222982458366 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.18222982458366 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.18222982458366 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.18222982458366 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.18222982458366 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.18222982458366 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.18222982458366 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.18222982458366 78.960 > 55 64 Se 0.00000000000000 0.16666666666667 0.68222982458366 78.960 > 55 65 Se 0.33333333333333 0.16666666666667 0.68222982458366 78.960 > 55 66 Se 0.66666666666667 0.16666666666667 0.68222982458366 78.960 > 55 67 Se 0.00000000000000 0.50000000000000 0.68222982458366 78.960 > 55 68 Se 0.33333333333333 0.50000000000000 0.68222982458366 78.960 > 55 69 Se 0.66666666666667 0.50000000000000 0.68222982458366 78.960 > 55 70 Se 0.00000000000000 0.83333333333333 0.68222982458366 78.960 > 55 71 Se 0.33333333333333 0.83333333333333 0.68222982458366 78.960 > 55 72 Se 0.66666666666667 0.83333333333333 0.68222982458366 78.960 > 55 73 Th 0.16666666666667 0.00000000000000 0.09425306699098 232.038 > 73 74 Th 0.50000000000000 0.00000000000000 0.09425306699098 232.038 > 73 75 Th 0.83333333333333 0.00000000000000 0.09425306699098 232.038 > 73 76 Th 0.16666666666667 0.33333333333333 0.09425306699098 232.038 > 73 77 Th 0.50000000000000 0.33333333333333 0.09425306699098 232.038 > 73 78 Th 0.83333333333333 0.33333333333333 0.09425306699098 232.038 > 73 79 Th 0.16666666666667 0.66666666666667 0.09425306699098 232.038 > 73 80 Th 0.50000000000000 0.66666666666667 0.09425306699098 232.038 > 73 81 Th 0.83333333333333 0.66666666666667 0.09425306699098 232.038 > 73 82 Th 0.16666666666667 0.00000000000000 0.59425306699098 232.038 > 73 83 Th 0.50000000000000 0.00000000000000 0.59425306699098 232.038 > 73 84 Th 0.83333333333333 0.00000000000000 0.59425306699098 232.038 > 73 85 Th 0.16666666666667 0.33333333333333 0.59425306699098 232.038 > 73 86 Th 0.50000000000000 0.33333333333333 0.59425306699098 232.038 > 73 87 Th 0.83333333333333 0.33333333333333 0.59425306699098 232.038 > 73 88 Th 0.16666666666667 0.66666666666667 0.59425306699098 232.038 > 73 89 Th 0.50000000000000 0.66666666666667 0.59425306699098 232.038 > 73 90 Th 0.83333333333333 0.66666666666667 0.59425306699098 232.038 > 73 91 Th 0.00000000000000 0.16666666666667 0.40574693300902 232.038 > 91 92 Th 0.33333333333333 0.16666666666667 0.40574693300902 232.038 > 91 93 Th 0.66666666666667 0.16666666666667 0.40574693300902 232.038 > 91 94 Th 0.00000000000000 0.50000000000000 0.40574693300902 232.038 > 91 95 Th 0.33333333333333 0.50000000000000 0.40574693300902 232.038 > 91 96 Th 0.66666666666667 0.50000000000000 0.40574693300902 232.038 > 91 97 Th 0.00000000000000 0.83333333333333 0.40574693300902 232.038 > 91 98 Th 0.33333333333333 0.83333333333333 0.40574693300902 232.038 > 91 99 Th 0.66666666666667 0.83333333333333 0.40574693300902 232.038 > 91 100 Th 0.00000000000000 0.16666666666667 0.90574693300902 232.038 > 91 101 Th 0.33333333333333 0.16666666666667 0.90574693300902 232.038 > 91 102 Th 0.66666666666667 0.16666666666667 0.90574693300902 232.038 > 91 103 Th 0.00000000000000 0.50000000000000 0.90574693300902 232.038 > 91 104 Th 0.33333333333333 0.50000000000000 0.90574693300902 232.038 > 91 105 Th 0.66666666666667 0.50000000000000 0.90574693300902 232.038 > 91 106 Th 0.00000000000000 0.83333333333333 0.90574693300902 232.038 > 91 107 Th 0.33333333333333 0.83333333333333 0.90574693300902 232.038 > 91 108 Th 0.66666666666667 0.83333333333333 0.90574693300902 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0644508 0.0000000 0.0000000 0.0000000 9.0644508 0.0000000 0.0000000 0.0000000 7.9370837 -------------------------- Born effective charges -------------------------- 1 O -3.1462506 0.0000000 0.0000000 0.0000000 -3.1462506 0.0000000 0.0000000 0.0000000 -3.8878264 2 O -3.1462506 0.0000000 0.0000000 0.0000000 -3.1462506 0.0000000 0.0000000 0.0000000 -3.8878264 3 Se -2.7575012 0.0000000 0.0000000 0.0000000 -2.7575012 0.0000000 0.0000000 0.0000000 -1.9631572 4 Se -2.7575012 0.0000000 0.0000000 0.0000000 -2.7575012 0.0000000 0.0000000 0.0000000 -1.9631572 5 Th 5.9037519 0.0000000 0.0000000 0.0000000 5.9037519 0.0000000 0.0000000 0.0000000 5.8509836 6 Th 5.9037519 0.0000000 0.0000000 0.0000000 5.9037519 0.0000000 0.0000000 0.0000000 5.8509836 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:38:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:38:28]------------------------- 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 3.999939400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.999939400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.990295540000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Se 0.50000000000000 0.00000000000000 0.63554035083269 78.960 4 Se 0.00000000000000 0.50000000000000 0.36445964916731 78.960 5 Th 0.50000000000000 0.00000000000000 0.18850613398196 232.038 6 Th 0.00000000000000 0.50000000000000 0.81149386601804 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.999818200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.999818200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.980591080000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Se 0.16666666666667 0.00000000000000 0.31777017541634 78.960 > 37 38 Se 0.50000000000000 0.00000000000000 0.31777017541634 78.960 > 37 39 Se 0.83333333333333 0.00000000000000 0.31777017541634 78.960 > 37 40 Se 0.16666666666667 0.33333333333333 0.31777017541634 78.960 > 37 41 Se 0.50000000000000 0.33333333333333 0.31777017541634 78.960 > 37 42 Se 0.83333333333333 0.33333333333333 0.31777017541634 78.960 > 37 43 Se 0.16666666666667 0.66666666666667 0.31777017541634 78.960 > 37 44 Se 0.50000000000000 0.66666666666667 0.31777017541634 78.960 > 37 45 Se 0.83333333333333 0.66666666666667 0.31777017541634 78.960 > 37 46 Se 0.16666666666667 0.00000000000000 0.81777017541634 78.960 > 37 47 Se 0.50000000000000 0.00000000000000 0.81777017541634 78.960 > 37 48 Se 0.83333333333333 0.00000000000000 0.81777017541634 78.960 > 37 49 Se 0.16666666666667 0.33333333333333 0.81777017541634 78.960 > 37 50 Se 0.50000000000000 0.33333333333333 0.81777017541634 78.960 > 37 51 Se 0.83333333333333 0.33333333333333 0.81777017541634 78.960 > 37 52 Se 0.16666666666667 0.66666666666667 0.81777017541634 78.960 > 37 53 Se 0.50000000000000 0.66666666666667 0.81777017541634 78.960 > 37 54 Se 0.83333333333333 0.66666666666667 0.81777017541634 78.960 > 37 55 Se 0.00000000000000 0.16666666666667 0.18222982458366 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.18222982458366 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.18222982458366 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.18222982458366 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.18222982458366 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.18222982458366 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.18222982458366 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.18222982458366 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.18222982458366 78.960 > 55 64 Se 0.00000000000000 0.16666666666667 0.68222982458366 78.960 > 55 65 Se 0.33333333333333 0.16666666666667 0.68222982458366 78.960 > 55 66 Se 0.66666666666667 0.16666666666667 0.68222982458366 78.960 > 55 67 Se 0.00000000000000 0.50000000000000 0.68222982458366 78.960 > 55 68 Se 0.33333333333333 0.50000000000000 0.68222982458366 78.960 > 55 69 Se 0.66666666666667 0.50000000000000 0.68222982458366 78.960 > 55 70 Se 0.00000000000000 0.83333333333333 0.68222982458366 78.960 > 55 71 Se 0.33333333333333 0.83333333333333 0.68222982458366 78.960 > 55 72 Se 0.66666666666667 0.83333333333333 0.68222982458366 78.960 > 55 73 Th 0.16666666666667 0.00000000000000 0.09425306699098 232.038 > 73 74 Th 0.50000000000000 0.00000000000000 0.09425306699098 232.038 > 73 75 Th 0.83333333333333 0.00000000000000 0.09425306699098 232.038 > 73 76 Th 0.16666666666667 0.33333333333333 0.09425306699098 232.038 > 73 77 Th 0.50000000000000 0.33333333333333 0.09425306699098 232.038 > 73 78 Th 0.83333333333333 0.33333333333333 0.09425306699098 232.038 > 73 79 Th 0.16666666666667 0.66666666666667 0.09425306699098 232.038 > 73 80 Th 0.50000000000000 0.66666666666667 0.09425306699098 232.038 > 73 81 Th 0.83333333333333 0.66666666666667 0.09425306699098 232.038 > 73 82 Th 0.16666666666667 0.00000000000000 0.59425306699098 232.038 > 73 83 Th 0.50000000000000 0.00000000000000 0.59425306699098 232.038 > 73 84 Th 0.83333333333333 0.00000000000000 0.59425306699098 232.038 > 73 85 Th 0.16666666666667 0.33333333333333 0.59425306699098 232.038 > 73 86 Th 0.50000000000000 0.33333333333333 0.59425306699098 232.038 > 73 87 Th 0.83333333333333 0.33333333333333 0.59425306699098 232.038 > 73 88 Th 0.16666666666667 0.66666666666667 0.59425306699098 232.038 > 73 89 Th 0.50000000000000 0.66666666666667 0.59425306699098 232.038 > 73 90 Th 0.83333333333333 0.66666666666667 0.59425306699098 232.038 > 73 91 Th 0.00000000000000 0.16666666666667 0.40574693300902 232.038 > 91 92 Th 0.33333333333333 0.16666666666667 0.40574693300902 232.038 > 91 93 Th 0.66666666666667 0.16666666666667 0.40574693300902 232.038 > 91 94 Th 0.00000000000000 0.50000000000000 0.40574693300902 232.038 > 91 95 Th 0.33333333333333 0.50000000000000 0.40574693300902 232.038 > 91 96 Th 0.66666666666667 0.50000000000000 0.40574693300902 232.038 > 91 97 Th 0.00000000000000 0.83333333333333 0.40574693300902 232.038 > 91 98 Th 0.33333333333333 0.83333333333333 0.40574693300902 232.038 > 91 99 Th 0.66666666666667 0.83333333333333 0.40574693300902 232.038 > 91 100 Th 0.00000000000000 0.16666666666667 0.90574693300902 232.038 > 91 101 Th 0.33333333333333 0.16666666666667 0.90574693300902 232.038 > 91 102 Th 0.66666666666667 0.16666666666667 0.90574693300902 232.038 > 91 103 Th 0.00000000000000 0.50000000000000 0.90574693300902 232.038 > 91 104 Th 0.33333333333333 0.50000000000000 0.90574693300902 232.038 > 91 105 Th 0.66666666666667 0.50000000000000 0.90574693300902 232.038 > 91 106 Th 0.00000000000000 0.83333333333333 0.90574693300902 232.038 > 91 107 Th 0.33333333333333 0.83333333333333 0.90574693300902 232.038 > 91 108 Th 0.66666666666667 0.83333333333333 0.90574693300902 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0644508 0.0000000 0.0000000 0.0000000 9.0644508 0.0000000 0.0000000 0.0000000 7.9370837 -------------------------- Born effective charges -------------------------- 1 O -3.1462506 0.0000000 0.0000000 0.0000000 -3.1462506 0.0000000 0.0000000 0.0000000 -3.8878264 2 O -3.1462506 0.0000000 0.0000000 0.0000000 -3.1462506 0.0000000 0.0000000 0.0000000 -3.8878264 3 Se -2.7575012 0.0000000 0.0000000 0.0000000 -2.7575012 0.0000000 0.0000000 0.0000000 -1.9631572 4 Se -2.7575012 0.0000000 0.0000000 0.0000000 -2.7575012 0.0000000 0.0000000 0.0000000 -1.9631572 5 Th 5.9037519 0.0000000 0.0000000 0.0000000 5.9037519 0.0000000 0.0000000 0.0000000 5.8509836 6 Th 5.9037519 0.0000000 0.0000000 0.0000000 5.9037519 0.0000000 0.0000000 0.0000000 5.8509836 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.86, Number of G-points: 297, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.757 ( -0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.441 ( -0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 -0.000) 0.000 8.704 ( 0.000 -0.000 0.000) 0.000 8.704 ( 0.000 0.000 -0.000) 0.000 10.287 ( 0.000 0.000 0.000) 0.000 12.718 ( 0.000 0.000 -0.000) 0.000 12.718 ( 0.000 0.000 -0.000) 0.000 13.263 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 26.624 0.000 0.000) 26.624 0.564 ( 28.938 0.000 0.000) 28.938 0.918 ( 46.999 0.000 0.000) 46.999 2.763 ( 0.548 0.000 0.000) 0.548 2.874 ( 11.571 0.000 0.000) 11.571 3.846 ( 0.298 0.000 0.000) 0.298 4.421 ( -0.446 0.000 0.000) 0.446 4.432 ( 0.895 0.000 0.000) 0.895 4.464 ( 2.165 0.000 0.000) 2.165 4.511 ( -10.502 0.000 0.000) 10.502 4.869 ( 4.892 0.000 0.000) 4.892 5.322 ( -2.598 0.000 0.000) 2.598 8.776 ( 7.419 0.000 0.000) 7.419 10.289 ( 0.216 0.000 0.000) 0.216 12.020 ( 5.057 0.000 0.000) 5.057 12.641 ( -7.951 0.000 0.000) 7.951 12.671 ( -4.860 0.000 0.000) 4.860 13.269 ( 0.624 0.000 0.000) 0.624 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 25.029 0.000 0.000) 25.029 1.106 ( 27.294 0.000 0.000) 27.294 1.792 ( 43.470 0.000 0.000) 43.470 2.778 ( 0.951 0.000 0.000) 0.951 3.163 ( 17.224 0.000 0.000) 17.224 3.854 ( 0.558 0.000 0.000) 0.558 4.295 ( -11.803 0.000 0.000) 11.803 4.406 ( -1.205 0.000 0.000) 1.205 4.467 ( 2.815 0.000 0.000) 2.815 4.522 ( 3.850 0.000 0.000) 3.850 4.887 ( -3.734 0.000 0.000) 3.734 5.296 ( 0.842 0.000 0.000) 0.842 8.985 ( 14.146 0.000 0.000) 14.146 10.300 ( 1.122 0.000 0.000) 1.122 12.154 ( 8.532 0.000 0.000) 8.532 12.420 ( -14.583 0.000 0.000) 14.583 12.531 ( -9.606 0.000 0.000) 9.606 13.286 ( 0.989 0.000 0.000) 0.989 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 22.682 0.000 0.000) 22.682 1.606 ( 24.517 0.000 0.000) 24.517 2.571 ( 36.811 0.000 0.000) 36.811 2.797 ( 1.017 0.000 0.000) 1.017 3.490 ( 15.762 0.000 0.000) 15.762 3.868 ( 0.905 0.000 0.000) 0.905 4.060 ( -12.419 0.000 0.000) 12.419 4.372 ( -2.423 0.000 0.000) 2.423 4.532 ( 3.377 0.000 0.000) 3.377 4.625 ( 7.587 0.000 0.000) 7.587 4.749 ( -9.278 0.000 0.000) 9.278 5.345 ( 3.405 0.000 0.000) 3.405 9.312 ( 19.584 0.000 0.000) 19.584 10.339 ( 3.076 0.000 0.000) 3.076 12.099 ( -18.316 0.000 0.000) 18.316 12.303 ( -14.101 0.000 0.000) 14.101 12.336 ( 10.097 0.000 0.000) 10.097 13.298 ( 0.036 0.000 0.000) 0.036 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 20.303 0.000 0.000) 20.303 2.041 ( 20.508 0.000 0.000) 20.508 2.813 ( 0.450 0.000 0.000) 0.450 3.159 ( 21.449 0.000 0.000) 21.449 3.749 ( 11.094 0.000 0.000) 11.094 3.850 ( -6.812 0.000 0.000) 6.812 3.892 ( 1.648 0.000 0.000) 1.648 4.311 ( -3.952 0.000 0.000) 3.952 4.566 ( -9.261 0.000 0.000) 9.261 4.577 ( 1.086 0.000 0.000) 1.086 4.820 ( 12.160 0.000 0.000) 12.160 5.404 ( 2.368 0.000 0.000) 2.368 9.728 ( 23.334 0.000 0.000) 23.334 10.424 ( 5.955 0.000 0.000) 5.955 11.735 ( -19.132 0.000 0.000) 19.132 11.992 ( -18.174 0.000 0.000) 18.174 12.534 ( 10.410 0.000 0.000) 10.410 13.278 ( -2.255 0.000 0.000) 2.255 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 18.706 0.000 0.000) 18.706 2.387 ( 15.280 0.000 0.000) 15.280 2.808 ( -1.195 0.000 0.000) 1.195 3.239 ( -10.477 0.000 0.000) 10.477 3.928 ( 7.981 0.000 0.000) 7.981 3.936 ( 3.042 0.000 0.000) 3.042 3.947 ( 13.995 0.000 0.000) 13.995 4.221 ( -5.292 0.000 0.000) 5.292 4.406 ( -6.954 0.000 0.000) 6.954 4.568 ( -2.228 0.000 0.000) 2.228 5.062 ( 12.153 0.000 0.000) 12.153 5.427 ( -0.248 0.000 0.000) 0.248 10.198 ( 25.256 0.000 0.000) 25.256 10.571 ( 9.292 0.000 0.000) 9.292 11.376 ( -17.915 0.000 0.000) 17.915 11.608 ( -21.604 0.000 0.000) 21.604 12.733 ( 10.113 0.000 0.000) 10.113 13.208 ( -5.111 0.000 0.000) 5.111 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 18.007 0.000 0.000) 18.007 2.625 ( 9.467 0.000 0.000) 9.467 2.756 ( -4.456 0.000 0.000) 4.456 2.954 ( -17.033 0.000 0.000) 17.033 4.011 ( 4.748 0.000 0.000) 4.748 4.066 ( 6.337 0.000 0.000) 6.337 4.113 ( -5.702 0.000 0.000) 5.702 4.143 ( 1.434 0.000 0.000) 1.434 4.352 ( 4.318 0.000 0.000) 4.318 4.486 ( -6.361 0.000 0.000) 6.361 5.265 ( 8.606 0.000 0.000) 8.606 5.387 ( -4.088 0.000 0.000) 4.088 10.688 ( 25.442 0.000 0.000) 25.442 10.781 ( 12.594 0.000 0.000) 12.594 11.053 ( -15.557 0.000 0.000) 15.557 11.167 ( -24.126 0.000 0.000) 24.126 12.920 ( 9.278 0.000 0.000) 9.278 13.084 ( -7.627 0.000 0.000) 7.627 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 17.561 17.561 0.000) 24.835 0.726 ( 18.211 18.211 0.000) 25.754 1.349 ( 33.604 33.604 0.000) 47.523 2.851 ( 4.578 4.578 0.000) 6.474 2.910 ( 7.609 7.609 0.000) 10.761 3.864 ( 0.970 0.970 0.000) 1.371 4.377 ( -2.322 -2.322 0.000) 3.284 4.437 ( -7.210 -7.210 0.000) 10.196 4.468 ( 1.134 1.134 0.000) 1.604 4.492 ( 3.289 3.289 0.000) 4.651 4.915 ( 2.018 2.018 0.000) 2.854 5.305 ( -1.120 -1.120 0.000) 1.584 8.643 ( -2.941 -2.941 0.000) 4.159 10.292 ( 0.262 0.262 0.000) 0.371 12.196 ( 11.294 11.294 0.000) 15.972 12.548 ( -8.902 -8.902 0.000) 12.589 12.618 ( -5.901 -5.901 0.000) 8.345 13.296 ( 2.602 2.602 0.000) 3.680 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 21.748 10.312 0.000) 24.069 1.128 ( 26.075 4.915 0.000) 26.534 2.038 ( 36.399 22.049 0.000) 42.556 2.884 ( 1.027 10.088 0.000) 10.140 3.182 ( 17.242 2.289 0.000) 17.394 3.877 ( 0.491 1.799 0.000) 1.865 4.261 ( -10.486 -3.662 0.000) 11.107 4.335 ( -2.136 -4.750 0.000) 5.208 4.504 ( 3.044 0.948 0.000) 3.188 4.561 ( 3.644 4.461 0.000) 5.760 4.884 ( -5.417 -1.057 0.000) 5.519 5.309 ( 1.809 1.529 0.000) 2.369 8.736 ( 11.107 -18.128 0.000) 21.260 10.303 ( 1.045 0.169 0.000) 1.059 12.314 ( -15.060 -10.858 0.000) 18.566 12.400 ( 10.424 20.109 0.000) 22.650 12.449 ( -11.366 -7.708 0.000) 13.733 13.356 ( 3.258 6.381 0.000) 7.164 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 20.961 6.023 0.000) 21.809 1.623 ( 24.781 2.401 0.000) 24.897 2.704 ( 31.817 12.732 0.000) 34.269 2.901 ( 0.766 10.154 0.000) 10.183 3.511 ( 15.860 2.298 0.000) 16.026 3.883 ( -0.111 1.291 0.000) 1.296 4.052 ( -10.436 -0.847 0.000) 10.470 4.291 ( -2.498 -6.276 0.000) 6.755 4.595 ( 5.816 2.059 0.000) 6.170 4.631 ( 4.331 2.969 0.000) 5.251 4.735 ( -9.101 -1.487 0.000) 9.222 5.359 ( 2.841 1.389 0.000) 3.162 9.027 ( 18.503 -24.079 0.000) 30.367 10.340 ( 2.979 -0.127 0.000) 2.982 11.984 ( -18.801 -12.407 0.000) 22.526 12.189 ( -15.477 -9.635 0.000) 18.231 12.604 ( 10.703 23.590 0.000) 25.905 13.410 ( 2.078 10.064 0.000) 10.276 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 19.174 3.404 0.000) 19.474 2.065 ( 20.913 2.479 0.000) 21.060 2.909 ( -0.113 9.460 0.000) 9.461 3.194 ( 15.896 3.098 0.000) 16.195 3.768 ( 10.792 2.081 0.000) 10.991 3.825 ( -4.208 -0.407 0.000) 4.228 3.958 ( 1.944 4.837 0.000) 5.213 4.235 ( -3.403 -6.317 0.000) 7.175 4.560 ( -8.631 -0.481 0.000) 8.644 4.652 ( 0.925 6.201 0.000) 6.269 4.797 ( 11.608 -2.265 0.000) 11.827 5.404 ( 1.597 -0.000 0.000) 1.597 9.428 ( 22.682 -26.433 0.000) 34.831 10.424 ( 5.980 -0.512 0.000) 6.002 11.606 ( -20.190 -14.452 0.000) 24.829 11.860 ( -18.594 -10.411 0.000) 21.310 12.808 ( 10.365 24.638 0.000) 26.729 13.428 ( -0.333 13.503 0.000) 13.507 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 17.681 1.415 0.000) 17.738 2.419 ( 15.660 3.076 0.000) 15.960 2.891 ( -1.911 8.181 0.000) 8.402 3.215 ( -10.417 -2.447 0.000) 10.701 3.858 ( 4.877 -2.196 0.000) 5.348 3.936 ( 7.008 0.670 0.000) 7.040 4.082 ( 9.955 7.897 0.000) 12.707 4.162 ( -4.044 -4.742 0.000) 6.232 4.418 ( -5.618 1.360 0.000) 5.780 4.641 ( -2.250 6.337 0.000) 6.724 5.032 ( 12.004 -2.954 0.000) 12.362 5.413 ( -0.888 -1.383 0.000) 1.644 9.885 ( 24.552 -27.444 0.000) 36.823 10.574 ( 9.720 -0.904 0.000) 9.762 11.214 ( -20.610 -18.312 0.000) 27.570 11.485 ( -20.012 -8.689 0.000) 21.817 12.999 ( 9.459 24.216 0.000) 25.998 13.394 ( -3.254 16.842 0.000) 17.154 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 15.850 -0.717 0.000) 15.866 2.661 ( 9.218 3.406 0.000) 9.827 2.831 ( -4.039 6.900 0.000) 7.995 2.949 ( -15.248 -0.464 0.000) 15.255 3.946 ( 4.415 -4.391 0.000) 6.227 4.015 ( -0.966 -4.735 0.000) 4.833 4.119 ( 1.993 1.160 0.000) 2.306 4.187 ( -1.882 2.612 0.000) 3.219 4.420 ( 6.890 6.628 0.000) 9.561 4.561 ( -6.112 6.732 0.000) 9.093 5.236 ( 8.751 -2.956 0.000) 9.237 5.363 ( -4.501 -2.413 0.000) 5.107 10.358 ( 24.254 -27.181 0.000) 36.429 10.801 ( 13.952 -1.647 0.000) 14.049 10.806 ( -22.151 -23.950 0.000) 32.623 11.112 ( -18.196 -4.416 0.000) 18.725 13.168 ( 8.039 22.577 0.000) 23.966 13.304 ( -5.964 19.985 0.000) 20.856 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 16.875 16.875 0.000) 23.865 1.380 ( 15.593 15.593 0.000) 22.051 2.523 ( 26.407 26.407 0.000) 37.345 3.076 ( 6.605 6.605 0.000) 9.341 3.301 ( 12.083 12.083 0.000) 17.088 3.906 ( 1.079 1.079 0.000) 1.526 4.156 ( -6.915 -6.915 0.000) 9.779 4.244 ( -4.558 -4.558 0.000) 6.446 4.525 ( 1.726 1.726 0.000) 2.441 4.654 ( 4.744 4.744 0.000) 6.709 4.821 ( -5.449 -5.449 0.000) 7.706 5.352 ( 2.460 2.460 0.000) 3.479 8.511 ( -3.416 -3.416 0.000) 4.830 10.308 ( 0.597 0.597 0.000) 0.844 12.028 ( -18.096 -18.096 0.000) 25.591 12.254 ( -12.413 -12.413 0.000) 17.554 12.779 ( 18.036 18.036 0.000) 25.507 13.496 ( 7.519 7.519 0.000) 10.634 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 16.866 10.250 0.000) 19.736 1.727 ( 21.646 8.799 0.000) 23.366 2.992 ( 20.716 15.132 0.000) 25.654 3.138 ( 1.217 12.598 0.000) 12.656 3.592 ( 15.396 6.781 0.000) 16.823 3.910 ( -1.479 1.501 0.000) 2.107 4.031 ( -4.070 -1.033 0.000) 4.199 4.163 ( -3.770 -6.828 0.000) 7.800 4.588 ( 5.257 -0.728 0.000) 5.308 4.691 ( -7.534 -3.100 0.000) 8.147 4.734 ( 3.432 5.680 0.000) 6.636 5.390 ( 1.368 1.484 0.000) 2.019 8.594 ( 10.960 -17.584 0.000) 20.720 10.334 ( 2.226 -0.325 0.000) 2.249 11.640 ( -21.864 -22.059 0.000) 31.058 11.980 ( -15.828 -12.207 0.000) 19.988 13.088 ( 14.345 24.506 0.000) 28.396 13.629 ( 6.111 11.857 0.000) 13.340 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 16.262 6.254 0.000) 17.423 2.138 ( 20.427 5.219 0.000) 21.084 3.138 ( -1.201 13.067 0.000) 13.122 3.239 ( 3.225 0.533 0.000) 3.269 3.833 ( 8.978 4.787 0.000) 10.174 3.857 ( -1.823 3.450 0.000) 3.902 4.063 ( 6.765 6.264 0.000) 9.220 4.106 ( -1.912 -6.529 0.000) 6.803 4.552 ( -6.401 -0.161 0.000) 6.403 4.736 ( 9.827 -3.158 0.000) 10.322 4.781 ( 1.473 6.036 0.000) 6.213 5.401 ( -0.332 -0.518 0.000) 0.615 8.892 ( 19.100 -26.026 0.000) 32.283 10.401 ( 5.007 -1.651 0.000) 5.272 11.199 ( -23.792 -25.919 0.000) 35.183 11.656 ( -17.538 -11.184 0.000) 20.801 13.335 ( 11.366 27.688 0.000) 29.930 13.724 ( 3.577 16.045 0.000) 16.439 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 15.176 3.100 0.000) 15.490 2.493 ( 16.138 4.407 0.000) 16.729 3.089 ( -3.978 11.279 0.000) 11.960 3.150 ( -9.958 -4.231 0.000) 10.819 3.854 ( 0.967 1.457 0.000) 1.749 3.931 ( 1.516 -2.097 0.000) 2.588 4.103 ( 1.763 0.233 0.000) 1.778 4.221 ( 6.213 5.893 0.000) 8.563 4.476 ( 0.190 5.326 0.000) 5.330 4.775 ( -1.700 7.158 0.000) 7.357 4.954 ( 11.509 -5.043 0.000) 12.565 5.374 ( -2.550 -2.641 0.000) 3.671 9.303 ( 23.145 -30.363 0.000) 38.178 10.531 ( 8.549 -3.279 0.000) 9.156 10.731 ( -24.756 -29.329 0.000) 38.381 11.317 ( -17.377 -9.386 0.000) 19.750 13.527 ( 8.544 28.197 0.000) 29.463 13.764 ( 0.527 20.095 0.000) 20.102 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 13.570 0.346 0.000) 13.574 2.733 ( 6.196 3.432 0.000) 7.083 2.942 ( -8.201 -0.118 0.000) 8.202 2.986 ( -6.485 8.288 0.000) 10.524 3.883 ( 1.937 -1.791 0.000) 2.638 3.922 ( -1.736 -4.264 0.000) 4.604 4.160 ( 3.723 3.194 0.000) 4.905 4.231 ( -3.102 2.337 0.000) 3.884 4.580 ( 7.841 9.383 0.000) 12.228 4.710 ( -5.181 8.213 0.000) 9.711 5.156 ( 9.117 -5.160 0.000) 10.476 5.297 ( -5.587 -4.292 0.000) 7.045 9.767 ( 24.850 -32.058 0.000) 40.562 10.250 ( -25.180 -31.604 0.000) 40.408 10.731 ( 12.261 -5.135 0.000) 13.293 10.999 ( -15.446 -7.216 0.000) 17.048 13.663 ( 5.661 26.702 0.000) 27.295 13.743 ( -2.628 23.803 0.000) 23.948 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 12.252 12.252 0.000) 17.327 1.959 ( 14.901 14.901 0.000) 21.073 3.206 ( 5.586 5.586 0.000) 7.900 3.318 ( 5.476 5.476 0.000) 7.744 3.786 ( 12.486 12.486 0.000) 17.659 3.936 ( 0.385 0.385 0.000) 0.544 4.037 ( -5.931 -5.931 0.000) 8.388 4.051 ( 4.787 4.787 0.000) 6.769 4.592 ( 1.674 1.674 0.000) 2.367 4.622 ( -3.761 -3.761 0.000) 5.318 4.831 ( 4.225 4.225 0.000) 5.975 5.404 ( -0.250 -0.250 0.000) 0.353 8.406 ( -1.904 -1.904 0.000) 2.693 10.335 ( 0.736 0.736 0.000) 1.041 11.174 ( -25.816 -25.816 0.000) 36.509 11.719 ( -14.783 -14.783 0.000) 20.907 13.509 ( 19.048 19.048 0.000) 26.938 13.845 ( 10.310 10.310 0.000) 14.580 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 12.593 8.169 0.000) 15.011 2.273 ( 16.940 8.833 0.000) 19.104 3.202 ( -4.978 -4.127 0.000) 6.466 3.357 ( -1.223 8.400 0.000) 8.488 3.910 ( -2.701 -0.891 0.000) 2.844 3.920 ( -1.444 2.229 0.000) 2.656 4.046 ( 8.851 4.572 0.000) 9.962 4.203 ( 8.688 7.673 0.000) 11.591 4.568 ( -0.860 2.439 0.000) 2.586 4.672 ( 6.938 -2.810 0.000) 7.485 4.892 ( 2.012 5.082 0.000) 5.466 5.378 ( -2.426 -1.990 0.000) 3.138 8.499 ( 10.653 -14.006 0.000) 17.597 10.370 ( 3.076 -1.357 0.000) 3.362 10.663 ( -26.982 -28.978 0.000) 39.595 11.421 ( -15.923 -13.202 0.000) 20.684 13.821 ( 13.435 22.274 0.000) 26.012 14.018 ( 7.561 14.231 0.000) 16.115 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 12.069 4.749 0.000) 12.970 2.586 ( 15.095 5.349 0.000) 16.015 3.060 ( -8.767 -4.840 0.000) 10.014 3.278 ( -6.663 7.210 0.000) 9.817 3.870 ( -0.898 -3.083 0.000) 3.211 3.893 ( -1.226 2.011 0.000) 2.355 4.179 ( 4.677 6.929 0.000) 8.360 4.301 ( 1.047 2.853 0.000) 3.039 4.627 ( 6.642 9.760 0.000) 11.805 4.847 ( 10.454 -5.545 0.000) 11.834 4.906 ( -0.580 6.126 0.000) 6.153 5.312 ( -4.503 -3.872 0.000) 5.939 8.784 ( 18.293 -22.617 0.000) 29.089 10.146 ( -26.660 -30.679 0.000) 40.644 10.460 ( 6.361 -3.846 0.000) 7.433 11.118 ( -15.331 -11.248 0.000) 19.014 14.030 ( 8.359 23.432 0.000) 24.878 14.132 ( 4.200 17.764 0.000) 18.254 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 11.054 1.770 0.000) 11.195 2.784 ( -1.168 1.915 0.000) 2.243 2.943 ( 3.334 0.150 0.000) 3.337 3.116 ( -9.778 4.590 0.000) 10.802 3.867 ( 0.284 -1.275 0.000) 1.306 3.875 ( -0.616 0.655 0.000) 0.899 4.244 ( 2.525 5.494 0.000) 6.047 4.285 ( -1.804 3.395 0.000) 3.845 4.766 ( 6.644 9.685 0.000) 11.745 4.865 ( -3.623 7.798 0.000) 8.598 5.045 ( 9.466 -6.155 0.000) 11.291 5.203 ( -6.893 -5.414 0.000) 8.765 9.182 ( 22.678 -27.899 0.000) 35.953 9.645 ( -25.248 -30.449 0.000) 39.555 10.617 ( 9.983 -6.463 0.000) 11.892 10.841 ( -13.198 -8.977 0.000) 15.962 14.146 ( 3.764 22.766 0.000) 23.075 14.177 ( 0.412 20.725 0.000) 20.730 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 9.031 9.031 0.000) 12.771 2.471 ( 11.517 11.517 0.000) 16.287 3.098 ( -6.291 -6.291 0.000) 8.897 3.432 ( -0.882 -0.882 0.000) 1.247 3.850 ( -2.402 -2.402 0.000) 3.397 3.936 ( -0.303 -0.303 0.000) 0.429 4.220 ( 9.615 9.615 0.000) 13.598 4.314 ( 3.349 3.349 0.000) 4.737 4.651 ( 1.427 1.427 0.000) 2.018 4.666 ( 7.544 7.544 0.000) 10.669 4.972 ( 3.134 3.134 0.000) 4.432 5.321 ( -4.011 -4.011 0.000) 5.672 8.360 ( -0.676 -0.676 0.000) 0.956 10.106 ( -28.621 -28.621 0.000) 40.476 10.359 ( 0.412 0.412 0.000) 0.583 11.157 ( -13.984 -13.984 0.000) 19.776 14.183 ( 15.371 15.371 0.000) 21.738 14.262 ( 10.968 10.968 0.000) 15.511 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 8.966 5.877 0.000) 10.720 2.700 ( 11.830 6.502 0.000) 13.499 2.971 ( -6.658 -4.367 0.000) 7.963 3.338 ( -7.960 -1.017 0.000) 8.025 3.840 ( 0.941 0.073 0.000) 0.944 3.919 ( -1.224 0.649 0.000) 1.385 4.345 ( 3.153 9.617 0.000) 10.121 4.349 ( 0.924 2.458 0.000) 2.626 4.748 ( 8.262 -4.387 0.000) 9.355 4.822 ( 7.699 9.849 0.000) 12.501 5.011 ( 0.921 4.675 0.000) 4.765 5.225 ( -5.935 -5.181 0.000) 7.878 8.454 ( 9.828 -11.516 0.000) 15.139 9.575 ( -26.299 -28.211 0.000) 38.568 10.394 ( 3.417 -2.720 0.000) 4.367 10.894 ( -13.044 -11.701 0.000) 17.523 14.414 ( 8.758 16.437 0.000) 18.625 14.436 ( 6.989 13.627 0.000) 15.315 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 8.256 2.943 0.000) 8.765 2.809 ( -5.880 0.806 0.000) 5.935 2.951 ( 9.884 0.880 0.000) 9.923 3.156 ( -10.435 -0.155 0.000) 10.436 3.866 ( 1.511 0.855 0.000) 1.736 3.894 ( -1.361 0.973 0.000) 1.673 4.363 ( 0.550 4.611 0.000) 4.644 4.369 ( 0.078 7.320 0.000) 7.320 4.926 ( 9.329 -6.063 0.000) 11.127 4.943 ( 4.752 8.537 0.000) 9.771 5.005 ( -1.611 6.617 0.000) 6.810 5.093 ( -7.771 -5.922 0.000) 9.771 8.718 ( 17.237 -19.898 0.000) 26.326 9.103 ( -22.516 -25.403 0.000) 33.945 10.494 ( 7.078 -5.973 0.000) 9.261 10.665 ( -10.559 -9.025 0.000) 13.891 14.524 ( 2.813 16.453 0.000) 16.692 14.527 ( 2.415 15.481 0.000) 15.668 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 6.080 6.080 0.000) 8.598 2.834 ( 7.207 7.207 0.000) 10.192 2.893 ( -3.731 -3.731 0.000) 5.276 3.262 ( -6.077 -6.077 0.000) 8.594 3.859 ( 1.463 1.463 0.000) 2.068 3.920 ( -0.434 -0.434 0.000) 0.614 4.400 ( 2.888 2.888 0.000) 4.085 4.505 ( 5.159 5.159 0.000) 7.297 4.705 ( 1.353 1.353 0.000) 1.914 4.986 ( 6.826 6.826 0.000) 9.654 5.084 ( 2.807 2.807 0.000) 3.969 5.113 ( -6.327 -6.327 0.000) 8.947 8.340 ( -0.478 -0.478 0.000) 0.675 9.075 ( -23.505 -23.505 0.000) 33.241 10.365 ( -0.050 -0.050 0.000) 0.070 10.679 ( -10.358 -10.358 0.000) 14.648 14.652 ( 8.738 8.738 0.000) 12.358 14.661 ( 9.308 9.308 0.000) 13.163 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 5.318 3.223 0.000) 6.218 2.817 ( -4.197 0.081 0.000) 4.198 2.978 ( 7.666 1.867 0.000) 7.890 3.127 ( -7.614 -2.495 0.000) 8.012 3.886 ( 1.257 0.984 0.000) 1.596 3.907 ( -0.891 0.324 0.000) 0.948 4.459 ( 3.147 5.345 0.000) 6.202 4.515 ( -2.308 7.567 0.000) 7.911 4.815 ( 8.120 -5.338 0.000) 9.717 4.971 ( -7.577 -6.336 0.000) 9.877 5.089 ( 2.984 5.930 0.000) 6.638 5.115 ( 0.293 4.644 0.000) 4.653 8.426 ( 9.152 -10.327 0.000) 13.798 8.681 ( -17.121 -18.177 0.000) 24.971 10.399 ( 3.643 -3.711 0.000) 5.200 10.506 ( -7.442 -7.225 0.000) 10.372 14.768 ( 3.319 9.558 0.000) 10.117 14.776 ( 2.678 9.665 0.000) 10.029 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 2.327 2.327 0.000) 3.291 2.811 ( -0.826 -0.826 0.000) 1.168 3.020 ( 2.448 2.448 0.000) 3.461 3.072 ( -2.924 -2.924 0.000) 4.135 3.901 ( 0.545 0.545 0.000) 0.770 3.908 ( -0.172 -0.172 0.000) 0.243 4.563 ( 5.224 5.224 0.000) 7.388 4.626 ( 1.388 1.388 0.000) 1.963 4.747 ( 0.670 0.670 0.000) 0.948 4.844 ( -6.656 -6.656 0.000) 9.413 5.170 ( 2.297 2.297 0.000) 3.249 5.176 ( 1.586 1.586 0.000) 2.243 8.324 ( -0.272 -0.272 0.000) 0.385 8.414 ( -9.460 -9.460 0.000) 13.379 10.360 ( -0.113 -0.113 0.000) 0.160 10.397 ( -3.901 -3.901 0.000) 5.517 14.893 ( 3.381 3.381 0.000) 4.781 14.897 ( 3.013 3.013 0.000) 4.261 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 0.000 25.854) 25.854 0.549 ( -0.000 -0.000 25.854) 25.854 0.841 ( 0.000 0.000 40.539) 40.539 2.693 ( -0.000 -0.000 -6.012) 6.012 2.693 ( 0.000 0.000 -6.012) 6.012 3.864 ( 0.000 -0.000 1.802) 1.802 3.864 ( 0.000 0.000 1.802) 1.802 4.445 ( 0.000 0.000 1.750) 1.750 4.445 ( 0.000 0.000 1.750) 1.750 4.497 ( 0.000 0.000 -15.369) 15.369 5.292 ( 0.000 0.000 -3.824) 3.824 5.889 ( 0.000 0.000 8.700) 8.700 8.720 ( 0.000 0.000 1.418) 1.418 8.720 ( 0.000 0.000 1.418) 1.418 10.275 ( -0.000 0.000 -1.086) 1.086 12.717 ( -0.000 -0.000 -0.057) 0.057 12.717 ( 0.000 0.000 -0.057) 0.057 16.616 ( -0.000 0.000 0.264) 0.264 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 14.383 0.000 16.096) 21.586 0.778 ( 20.088 0.000 17.446) 26.606 1.302 ( 34.889 0.000 27.395) 44.359 2.703 ( 1.018 0.000 -5.589) 5.681 2.828 ( 12.288 0.000 -5.592) 13.500 3.865 ( 0.084 0.000 1.625) 1.627 3.998 ( 7.250 0.000 -11.517) 13.609 4.432 ( -1.677 0.000 -5.394) 5.649 4.439 ( -0.605 0.000 1.607) 1.717 4.482 ( -0.604 0.000 -6.758) 6.785 5.284 ( -0.301 0.000 -1.208) 1.245 5.411 ( -21.646 0.000 23.330) 31.825 8.791 ( 7.304 0.000 1.314) 7.421 10.105 ( 76.733 0.000 -54.155) 93.919 10.288 ( 4.959 0.000 -3.061) 5.828 12.670 ( -4.842 0.000 -0.040) 4.842 12.720 ( -0.155 0.000 0.107) 0.188 15.285 ( -84.750 0.000 64.662) 106.601 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 22.813 0.000 2.320) 22.931 1.214 ( 23.811 0.000 9.713) 25.716 2.012 ( 37.174 0.000 17.182) 40.952 2.730 ( 1.746 0.000 -4.444) 4.775 3.116 ( 16.451 0.000 -5.357) 17.302 3.867 ( 0.203 0.000 1.145) 1.163 4.051 ( -1.427 0.000 -12.854) 12.933 4.411 ( 0.740 0.000 -8.971) 9.001 4.420 ( -1.479 0.000 1.217) 1.915 4.483 ( 0.302 0.000 -0.792) 0.848 5.141 ( -9.586 0.000 15.275) 18.033 5.300 ( 2.097 0.000 1.053) 2.346 8.997 ( 13.961 0.000 1.043) 14.000 10.293 ( 1.477 0.000 -0.704) 1.636 11.239 ( 39.257 0.000 -42.370) 57.761 12.532 ( -9.577 0.000 0.003) 9.577 12.675 ( -5.802 0.000 2.790) 6.438 14.060 ( -43.883 0.000 47.939) 64.991 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 22.228 0.000 -1.904) 22.310 1.665 ( 22.614 0.000 5.415) 23.254 2.678 ( 30.558 0.000 7.384) 31.438 2.767 ( 1.909 0.000 -2.902) 3.473 3.415 ( 13.877 0.000 -6.442) 15.299 3.874 ( 0.518 0.000 0.503) 0.722 3.986 ( -3.949 0.000 -5.174) 6.509 4.380 ( -2.735 0.000 0.692) 2.822 4.428 ( -1.591 0.000 -7.870) 8.029 4.530 ( 6.818 0.000 -2.329) 7.205 4.994 ( -5.789 0.000 13.272) 14.480 5.353 ( 2.992 0.000 0.803) 3.098 9.320 ( 19.393 0.000 0.704) 19.406 10.336 ( 3.051 0.000 -0.330) 3.068 11.754 ( 14.898 0.000 -21.208) 25.918 12.304 ( -14.075 0.000 0.053) 14.075 12.477 ( -12.390 0.000 4.508) 13.184 13.510 ( -16.061 0.000 16.990) 23.380 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 20.066 0.000 -3.302) 20.335 2.071 ( 19.331 0.000 2.758) 19.526 2.798 ( 1.196 0.000 -1.387) 1.831 3.090 ( 9.461 0.000 -8.958) 13.029 3.677 ( 15.067 0.000 -0.563) 15.077 3.890 ( 1.345 0.000 -0.111) 1.349 3.947 ( 0.944 0.000 4.169) 4.274 4.313 ( -4.224 0.000 0.171) 4.228 4.359 ( -4.625 0.000 -7.702) 8.984 4.706 ( 8.890 0.000 1.276) 8.982 4.928 ( -0.021 0.000 9.738) 9.738 5.403 ( 1.940 0.000 -0.049) 1.941 9.732 ( 23.189 0.000 0.405) 23.192 10.416 ( 5.441 0.000 -0.802) 5.500 11.731 ( -15.478 0.000 -0.424) 15.484 11.993 ( -18.161 0.000 0.088) 18.161 12.417 ( 7.293 0.000 -10.221) 12.556 13.314 ( -6.992 0.000 2.813) 7.537 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 18.002 0.000 -4.443) 18.543 2.399 ( 14.630 0.000 1.135) 14.673 2.804 ( -0.785 0.000 -0.318) 0.847 3.068 ( -8.669 0.000 -14.060) 16.518 3.918 ( 6.782 0.000 -3.070) 7.445 3.930 ( 2.907 0.000 -0.505) 2.950 4.062 ( 9.445 0.000 9.047) 13.079 4.219 ( -5.479 0.000 -0.234) 5.484 4.293 ( 0.220 0.000 -3.810) 3.816 4.752 ( -3.154 0.000 11.869) 12.280 5.055 ( 10.860 0.000 -0.820) 10.891 5.419 ( -0.514 0.000 -0.672) 0.846 10.200 ( 25.176 0.000 0.207) 25.177 10.549 ( 8.533 0.000 -1.982) 8.760 11.368 ( -19.505 0.000 -0.674) 19.517 11.609 ( -21.604 0.000 0.098) 21.604 12.615 ( 11.387 0.000 -10.640) 15.585 13.184 ( -7.257 0.000 -2.304) 7.614 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 16.426 0.000 -6.550) 17.684 2.629 ( 9.242 0.000 0.382) 9.250 2.758 ( -4.328 0.000 0.134) 4.330 2.837 ( -14.334 0.000 -10.089) 17.529 4.004 ( 4.764 0.000 -0.599) 4.801 4.015 ( 4.476 0.000 -4.424) 6.293 4.095 ( -3.396 0.000 -4.026) 5.267 4.108 ( -5.806 0.000 -0.487) 5.826 4.450 ( 11.696 0.000 9.959) 15.362 4.643 ( -7.931 0.000 11.859) 14.267 5.251 ( 8.638 0.000 -1.446) 8.758 5.375 ( -4.264 0.000 -1.114) 4.407 10.689 ( 25.415 0.000 0.116) 25.415 10.748 ( 12.212 0.000 -3.079) 12.594 11.021 ( -16.219 0.000 -2.883) 16.473 11.168 ( -24.125 0.000 0.096) 24.125 12.831 ( 10.807 0.000 -8.115) 13.515 13.025 ( -9.258 0.000 -5.395) 10.715 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 14.346 14.346 9.818) 22.539 0.870 ( 13.560 13.560 16.099) 25.038 1.619 ( 27.330 27.330 21.141) 44.054 2.813 ( 4.899 4.899 -4.353) 8.183 2.842 ( 7.381 7.381 -6.280) 12.182 3.893 ( 1.425 1.425 2.526) 3.232 4.034 ( 2.504 2.504 -14.849) 15.266 4.380 ( -2.289 -2.289 -1.913) 3.760 4.448 ( -2.423 -2.423 -8.549) 9.210 4.504 ( 2.956 2.956 1.106) 4.324 5.282 ( -5.301 -5.301 4.969) 8.994 5.291 ( -3.760 -3.760 14.370) 15.323 8.658 ( -2.952 -2.952 1.404) 4.404 10.286 ( 0.498 0.498 -0.570) 0.905 10.811 ( 48.802 48.802 -53.180) 87.128 12.545 ( -8.996 -8.996 -0.245) 12.724 12.790 ( 2.826 2.826 0.917) 4.100 14.692 ( -46.307 -46.307 63.479) 91.204 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 19.494 11.096 2.467) 22.566 1.252 ( 22.909 5.085 10.193) 25.585 2.207 ( 31.808 18.188 13.510) 39.052 2.840 ( 1.486 10.506 -4.067) 11.363 3.120 ( 16.588 1.010 -5.942) 17.649 3.908 ( 0.351 3.330 2.363) 4.098 4.041 ( -2.045 -1.163 -12.866) 13.079 4.351 ( -1.726 -3.998 0.889) 4.445 4.403 ( -0.452 -1.328 -9.041) 9.149 4.556 ( 2.187 5.173 0.106) 5.617 5.109 ( -8.326 -3.354 13.692) 16.372 5.313 ( 2.073 1.327 0.914) 2.625 8.746 ( 10.770 -17.855 0.978) 20.874 10.301 ( 1.236 0.388 -0.205) 1.311 11.584 ( 30.064 27.739 -35.230) 53.986 12.339 ( -12.465 -14.430 -0.391) 19.072 12.778 ( -5.234 4.660 4.415) 8.283 13.918 ( -30.113 -12.081 38.578) 50.408 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 20.387 6.602 -1.334) 21.470 1.697 ( 22.656 3.449 6.172) 23.734 2.765 ( 21.933 8.142 1.785) 23.463 2.886 ( 5.568 11.813 0.057) 13.059 3.423 ( 14.299 1.390 -6.451) 15.748 3.912 ( 0.324 3.447 0.718) 3.536 3.982 ( -3.030 -0.326 -4.020) 5.044 4.289 ( -3.995 -5.893 -0.391) 7.130 4.455 ( 3.919 -0.133 -6.767) 7.821 4.589 ( 2.211 5.657 -1.296) 6.210 4.975 ( -5.363 -2.052 12.794) 14.023 5.359 ( 2.371 0.540 0.008) 2.432 9.032 ( 18.248 -24.028 0.447) 30.175 10.339 ( 2.901 -0.024 -0.075) 2.902 11.909 ( -2.012 5.120 -8.699) 10.293 12.102 ( -8.699 -11.055 -4.535) 14.780 12.618 ( -6.517 11.228 0.642) 12.998 13.559 ( -9.313 5.138 12.165) 16.160 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 18.873 3.794 -2.878) 19.464 2.106 ( 19.564 3.404 3.433) 20.152 2.883 ( 1.004 7.808 -2.787) 8.351 3.118 ( 5.592 3.031 -8.636) 10.725 3.688 ( 13.513 1.588 -0.389) 13.612 3.935 ( 2.597 3.686 -2.252) 5.040 3.961 ( 1.667 1.727 6.343) 6.782 4.211 ( -3.825 -5.709 -1.771) 7.097 4.456 ( -3.484 5.094 -3.462) 7.076 4.708 ( 8.451 0.497 0.152) 8.467 4.915 ( -0.162 -1.317 9.729) 9.819 5.396 ( 1.281 -0.742 -0.756) 1.662 9.428 ( 22.508 -26.519 0.059) 34.783 10.418 ( 5.501 -0.424 -0.572) 5.547 11.617 ( -20.423 -15.039 0.909) 25.379 11.870 ( -18.018 -8.305 0.914) 19.860 12.677 ( 9.645 23.549 -11.682) 28.001 13.451 ( -3.914 12.536 1.775) 13.252 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 17.002 1.746 -4.090) 17.574 2.439 ( 14.908 3.797 1.668) 15.474 2.879 ( -1.522 6.881 -1.528) 7.212 3.063 ( -8.756 -0.062 -12.154) 14.979 3.860 ( 4.399 -2.052 -0.129) 4.856 4.001 ( 3.953 3.177 -0.274) 5.079 4.052 ( 1.887 -2.115 0.233) 2.844 4.191 ( 4.409 1.421 4.484) 6.447 4.384 ( -1.756 6.279 -1.086) 6.609 4.768 ( -2.337 1.702 9.600) 10.026 5.029 ( 10.463 -2.602 -0.461) 10.792 5.400 ( -1.017 -1.892 -1.159) 2.440 9.883 ( 24.423 -27.561 -0.210) 36.826 10.557 ( 9.072 -0.740 -1.625) 9.246 11.210 ( -21.356 -18.194 -0.386) 28.058 11.483 ( -21.029 -8.718 -0.147) 22.765 12.882 ( 10.813 24.151 -10.616) 28.511 13.368 ( -5.176 16.688 -2.389) 17.635 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 15.038 -0.167 -5.902) 16.156 2.670 ( 8.172 3.556 0.420) 8.922 2.809 ( -6.704 3.234 -4.582) 8.741 2.858 ( -9.913 3.968 -4.834) 11.721 3.930 ( 3.599 -3.514 -1.299) 5.195 4.002 ( -3.748 -4.791 -1.643) 6.301 4.094 ( 5.019 4.052 -2.104) 6.785 4.191 ( -4.523 4.081 -0.085) 6.092 4.500 ( 10.368 4.954 7.852) 13.917 4.673 ( -7.117 3.141 9.613) 12.367 5.222 ( 8.638 -2.930 -1.411) 9.229 5.349 ( -4.532 -2.658 -1.344) 5.423 10.353 ( 24.055 -27.126 -0.493) 36.259 10.774 ( 13.654 -1.619 -2.444) 13.965 10.796 ( -21.879 -23.215 -0.919) 31.914 11.091 ( -18.983 -4.950 -1.841) 19.703 13.080 ( 9.568 22.526 -8.065) 25.769 13.246 ( -7.581 19.941 -5.338) 21.991 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 15.252 15.252 1.306) 21.608 1.445 ( 15.513 15.513 9.252) 23.809 2.613 ( 21.556 21.556 5.881) 31.047 3.049 ( 7.814 7.814 -1.290) 11.126 3.213 ( 11.131 11.131 -7.686) 17.517 3.966 ( 2.315 2.315 4.904) 5.897 4.003 ( -2.545 -2.545 -11.036) 11.608 4.268 ( -4.764 -4.764 1.303) 6.862 4.392 ( 0.704 0.704 -8.281) 8.341 4.652 ( 4.379 4.379 -0.221) 6.196 5.018 ( -5.753 -5.753 12.105) 14.585 5.345 ( 1.665 1.665 -0.431) 2.393 8.525 ( -3.486 -3.486 1.277) 5.092 10.309 ( 0.647 0.647 0.036) 0.916 12.022 ( -18.163 -18.163 -0.567) 25.692 12.034 ( 13.815 13.815 -16.396) 25.506 12.815 ( 1.286 1.286 1.708) 2.495 13.726 ( -5.662 -5.662 18.109) 19.800 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 16.014 11.465 -0.179) 19.696 1.807 ( 20.409 8.302 6.695) 23.028 2.934 ( 9.546 7.768 -7.247) 14.282 3.177 ( 7.222 16.957 3.634) 18.786 3.487 ( 14.847 5.420 -6.427) 17.062 3.961 ( -0.478 0.447 -6.172) 6.206 4.002 ( 1.015 3.548 6.404) 7.391 4.176 ( -4.244 -5.719 1.123) 7.210 4.442 ( 4.500 -0.597 -5.756) 7.331 4.709 ( 1.258 6.274 -0.984) 6.474 4.916 ( -3.880 -3.969 11.552) 12.816 5.370 ( 0.867 0.461 -1.801) 2.051 8.604 ( 10.612 -17.362 0.839) 20.366 10.333 ( 2.074 -0.391 -0.044) 2.111 11.636 ( -21.676 -22.437 -0.423) 31.200 12.023 ( -12.675 -7.865 3.556) 15.334 12.946 ( 11.917 21.449 -11.992) 27.311 13.697 ( 1.264 8.569 5.301) 10.155 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 15.738 7.185 -1.765) 17.390 2.193 ( 19.176 5.640 4.572) 20.504 3.013 ( 0.398 3.395 -10.567) 11.106 3.241 ( -2.061 10.589 -1.563) 10.901 3.741 ( 9.934 3.301 -1.565) 10.585 4.003 ( 3.521 2.187 -5.029) 6.517 4.004 ( -0.275 2.211 6.610) 6.976 4.142 ( 2.470 0.341 3.155) 4.021 4.522 ( 1.291 1.795 -0.135) 2.215 4.739 ( 4.542 2.515 -1.439) 5.387 4.885 ( 0.177 -1.420 8.439) 8.559 5.375 ( -0.420 -1.416 -2.348) 2.774 8.895 ( 18.824 -25.815 0.264) 31.950 10.396 ( 4.615 -1.679 -0.532) 4.939 11.196 ( -23.831 -26.257 -0.295) 35.461 11.692 ( -19.455 -10.925 3.319) 22.558 13.192 ( 12.386 27.471 -12.941) 32.795 13.729 ( 1.355 15.151 0.244) 15.214 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 14.473 3.823 -3.167) 15.301 2.528 ( 15.250 5.056 2.823) 16.312 2.967 ( -5.338 -0.099 -10.725) 11.981 3.139 ( -7.019 9.255 -0.758) 11.640 3.846 ( 2.365 0.290 -0.379) 2.413 3.969 ( -2.183 -4.088 1.962) 5.033 4.082 ( 4.174 4.452 -2.375) 6.548 4.263 ( 5.629 4.450 4.903) 8.691 4.513 ( 1.336 7.332 2.820) 7.969 4.819 ( -0.305 3.557 4.034) 5.387 4.960 ( 9.065 -4.394 0.600) 10.092 5.350 ( -2.379 -3.273 -2.269) 4.639 9.302 ( 22.995 -30.213 -0.113) 37.969 10.516 ( 8.066 -3.097 -1.344) 8.744 10.727 ( -24.795 -29.322 -0.376) 38.402 11.318 ( -18.895 -9.191 0.047) 21.012 13.407 ( 9.889 27.989 -10.893) 31.620 13.733 ( -1.169 19.680 -2.857) 19.921 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 12.813 1.042 -4.890) 13.754 2.729 ( -0.833 1.885 -2.085) 2.931 2.858 ( 1.262 3.220 -4.884) 5.985 2.997 ( -7.859 8.447 0.394) 11.544 3.882 ( 1.941 -1.434 -0.075) 2.414 3.924 ( -2.413 -3.101 0.203) 3.935 4.171 ( 4.902 4.175 0.011) 6.439 4.261 ( -3.902 3.319 2.287) 5.610 4.627 ( 8.046 7.797 4.474) 12.064 4.759 ( -5.273 5.563 5.003) 9.153 5.143 ( 8.670 -5.110 -1.311) 10.149 5.277 ( -5.289 -4.594 -1.865) 7.250 9.764 ( 24.782 -31.929 -0.299) 40.419 10.246 ( -25.152 -31.475 -0.383) 40.292 10.710 ( 12.061 -4.726 -2.011) 13.109 10.980 ( -15.985 -6.795 -1.769) 17.459 13.571 ( 7.165 26.389 -8.415) 28.610 13.681 ( -4.241 23.456 -5.687) 24.505 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 12.282 12.282 0.130) 17.369 2.024 ( 14.213 14.213 6.005) 20.978 3.029 ( 2.048 2.048 -12.488) 12.820 3.451 ( 7.931 7.931 8.420) 14.025 3.621 ( 8.816 8.816 -10.664) 16.407 3.985 ( 1.920 1.920 -4.763) 5.482 4.081 ( -2.309 -2.309 2.297) 3.992 4.084 ( 4.393 4.393 9.026) 10.957 4.456 ( 2.797 2.797 -3.606) 5.352 4.818 ( 4.016 4.016 -1.292) 5.825 4.831 ( -3.720 -3.720 10.545) 11.785 5.369 ( -0.750 -0.750 -3.278) 3.445 8.416 ( -2.039 -2.039 0.904) 3.022 10.333 ( 0.583 0.583 -0.242) 0.859 11.167 ( -25.766 -25.766 -0.606) 36.443 11.779 ( -15.906 -15.906 5.426) 23.140 13.352 ( 19.483 19.483 -14.026) 30.917 13.865 ( 8.410 8.410 1.369) 11.972 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 11.898 8.993 -0.638) 14.928 2.326 ( 16.327 8.333 4.738) 18.933 3.020 ( -2.752 -1.668 -12.654) 13.057 3.456 ( -4.869 9.065 4.383) 11.185 3.789 ( 6.428 1.781 -6.039) 8.998 3.950 ( -3.490 -3.806 2.028) 5.548 4.121 ( 3.958 7.749 -1.102) 8.771 4.215 ( 8.454 5.120 5.718) 11.419 4.559 ( 7.065 3.232 1.321) 7.881 4.765 ( -0.901 -0.517 5.114) 5.219 4.891 ( 2.546 2.572 0.811) 3.709 5.339 ( -2.352 -2.436 -3.662) 4.987 8.505 ( 10.406 -13.951 0.525) 17.412 10.364 ( 2.878 -1.351 -0.560) 3.228 10.658 ( -26.873 -28.928 -0.444) 39.487 11.451 ( -17.507 -13.783 2.753) 22.451 13.678 ( 14.345 22.490 -12.920) 29.640 14.006 ( 6.040 13.267 -1.264) 14.632 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 11.249 5.550 -2.042) 12.709 2.627 ( 14.427 5.335 3.519) 15.779 2.932 ( -6.025 -2.529 -10.119) 12.045 3.321 ( -8.583 7.569 2.437) 11.700 3.855 ( 1.152 0.392 -2.439) 2.726 3.905 ( -1.126 -2.284 2.933) 3.885 4.191 ( 3.574 6.771 -1.049) 7.728 4.339 ( 2.785 3.710 4.910) 6.754 4.672 ( 5.302 9.131 3.819) 11.228 4.850 ( 8.575 -4.018 -0.257) 9.473 4.915 ( 0.092 3.414 1.385) 3.685 5.278 ( -4.081 -4.169 -3.175) 6.642 8.786 ( 18.131 -22.494 0.151) 28.892 10.143 ( -26.576 -30.575 -0.273) 40.512 10.450 ( 6.189 -3.529 -0.903) 7.182 11.123 ( -16.335 -10.971 0.440) 19.682 13.906 ( 9.483 23.300 -11.220) 27.545 14.091 ( 2.664 17.088 -3.806) 17.708 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 10.165 2.534 -3.745) 11.126 2.750 ( -6.766 0.765 -4.491) 8.157 2.924 ( 10.487 3.029 0.049) 10.915 3.136 ( -10.518 5.209 1.607) 11.846 3.870 ( 0.853 -0.026 0.092) 0.859 3.888 ( -0.933 -0.654 1.412) 1.814 4.263 ( 3.777 5.475 1.093) 6.740 4.329 ( -2.731 4.030 3.764) 6.154 4.787 ( 5.895 8.608 2.046) 10.632 4.877 ( -3.233 6.447 1.418) 7.350 5.034 ( 8.728 -6.010 -1.105) 10.655 5.179 ( -6.295 -5.499 -2.233) 8.651 9.181 ( 22.604 -27.759 -0.051) 35.798 9.643 ( -25.193 -30.312 -0.155) 39.415 10.605 ( 9.987 -5.839 -1.082) 11.619 10.833 ( -13.598 -8.296 -0.766) 15.947 14.046 ( 5.143 22.400 -9.047) 24.699 14.106 ( -1.126 20.196 -6.480) 21.240 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 8.892 8.892 -0.381) 12.581 2.514 ( 11.033 11.033 3.984) 16.103 2.966 ( -3.725 -3.725 -10.335) 11.600 3.517 ( -2.965 -2.965 6.312) 7.578 3.830 ( 2.514 2.514 -7.905) 8.668 3.893 ( -1.816 -1.816 3.918) 4.685 4.259 ( 4.612 4.612 -4.501) 7.925 4.324 ( 7.243 7.243 7.762) 12.852 4.654 ( 5.526 5.526 1.343) 7.929 4.758 ( 1.598 1.598 6.554) 6.933 4.953 ( 3.089 3.089 -1.775) 4.715 5.279 ( -3.858 -3.858 -3.911) 6.714 8.366 ( -0.765 -0.765 0.473) 1.181 10.103 ( -28.489 -28.489 -0.259) 40.290 10.354 ( 0.510 0.510 -0.468) 0.860 11.176 ( -14.511 -14.511 1.719) 20.594 14.047 ( 15.852 15.852 -12.352) 25.596 14.230 ( 9.809 9.809 -3.047) 14.203 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 8.301 6.344 -1.187) 10.515 2.736 ( 11.464 6.011 3.181) 13.329 2.883 ( -4.646 -2.374 -7.339) 9.004 3.386 ( -9.365 -0.986 3.999) 10.231 3.863 ( 0.747 0.707 -2.879) 3.057 3.883 ( 0.531 -0.287 2.186) 2.268 4.321 ( 2.801 5.811 -1.459) 6.614 4.430 ( 2.225 6.505 6.070) 9.172 4.759 ( 6.882 -4.417 0.870) 8.224 4.850 ( 6.174 8.772 2.499) 11.014 4.997 ( 1.292 4.182 -1.292) 4.563 5.190 ( -5.373 -4.931 -3.179) 7.956 8.457 ( 9.741 -11.463 0.302) 15.046 9.574 ( -26.189 -28.063 -0.038) 38.385 10.392 ( 3.590 -2.281 -0.225) 4.259 10.905 ( -13.384 -11.393 0.968) 17.603 14.290 ( 9.552 16.525 -11.280) 22.171 14.379 ( 5.673 12.743 -5.184) 14.881 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 7.412 3.727 -2.542) 8.677 2.767 ( -6.051 1.086 -4.143) 7.413 2.969 ( 11.354 1.836 2.082) 11.688 3.186 ( -11.042 0.159 2.670) 11.361 3.876 ( 0.750 0.595 -0.157) 0.970 3.888 ( -0.275 0.190 0.615) 0.700 4.376 ( 2.826 5.968 1.502) 6.772 4.424 ( -1.944 6.036 4.240) 7.628 4.913 ( 7.955 -4.408 -0.835) 9.133 4.952 ( 4.189 6.156 0.294) 7.452 4.999 ( -1.030 5.958 -0.367) 6.058 5.072 ( -6.835 -5.303 -1.822) 8.841 8.720 ( 17.191 -19.770 0.188) 26.200 9.104 ( -22.458 -25.251 0.106) 33.793 10.496 ( 7.284 -5.275 0.108) 8.994 10.670 ( -10.796 -8.321 0.484) 13.639 14.419 ( 3.927 16.189 -9.622) 19.238 14.445 ( 1.103 14.890 -7.489) 16.703 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 6.088 6.088 -0.890) 8.656 2.840 ( -2.190 -2.190 -4.639) 5.578 2.860 ( 6.817 6.817 2.362) 9.926 3.304 ( -6.693 -6.693 3.766) 10.187 3.878 ( 0.503 0.503 -3.563) 3.633 3.885 ( 0.434 0.434 2.358) 2.437 4.411 ( 4.070 4.070 0.704) 5.798 4.562 ( 4.587 4.587 5.021) 8.203 4.706 ( 0.599 0.599 0.148) 0.860 4.992 ( 5.219 5.219 0.151) 7.383 5.067 ( 2.919 2.919 -1.668) 4.452 5.090 ( -5.016 -5.016 -1.740) 7.304 8.344 ( -0.454 -0.454 0.363) 0.738 9.077 ( -23.387 -23.387 0.205) 33.074 10.371 ( 0.401 0.401 0.580) 0.811 10.695 ( -10.165 -10.165 1.435) 14.447 14.542 ( 9.702 9.702 -10.871) 17.505 14.577 ( 7.759 7.759 -6.838) 12.929 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( 4.862 3.971 -1.285) 6.408 2.790 ( -3.198 1.166 -2.510) 4.229 3.000 ( 7.771 1.527 1.977) 8.163 3.156 ( -8.222 -2.877 2.633) 9.100 3.885 ( 0.371 0.240 -1.491) 1.555 3.890 ( -0.041 0.080 0.169) 0.192 4.487 ( 3.829 5.660 2.298) 7.210 4.555 ( -3.033 7.176 3.415) 8.507 4.810 ( 7.643 -5.199 -0.319) 9.249 4.952 ( -6.703 -5.676 -1.702) 8.947 5.089 ( 2.186 5.339 -0.018) 5.770 5.103 ( 0.721 4.476 -1.122) 4.670 8.431 ( 9.155 -10.230 0.389) 13.733 8.685 ( -17.072 -18.056 0.354) 24.851 10.413 ( 3.948 -3.131 1.263) 5.195 10.523 ( -7.492 -6.721 1.578) 10.188 14.667 ( 3.382 9.600 -9.921) 14.213 14.675 ( 2.400 9.015 -8.511) 12.628 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 2.556 2.556 -0.346) 3.631 2.803 ( -0.073 -0.073 -0.787) 0.794 3.035 ( 2.280 2.280 1.267) 3.464 3.091 ( -3.448 -3.448 1.677) 5.157 3.888 ( 0.094 0.094 -1.649) 1.654 3.890 ( -0.112 -0.112 -0.846) 0.860 4.594 ( 5.387 5.387 2.549) 8.033 4.670 ( 1.235 1.235 3.958) 4.326 4.733 ( 0.548 0.548 -1.255) 1.474 4.835 ( -6.284 -6.284 -0.593) 8.906 5.162 ( 2.008 2.008 -0.793) 2.948 5.164 ( 1.686 1.686 -1.163) 2.653 8.330 ( -0.235 -0.235 0.512) 0.611 8.419 ( -9.413 -9.413 0.505) 13.322 10.383 ( 0.160 0.160 2.037) 2.049 10.421 ( -3.765 -3.765 2.160) 5.746 14.789 ( 3.190 3.190 -9.829) 10.815 14.791 ( 2.985 2.985 -9.348) 10.257 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 0.000 20.961) 20.961 1.034 ( 0.000 0.000 20.961) 20.961 1.639 ( 0.000 0.000 36.851) 36.851 2.532 ( 0.000 -0.000 -9.051) 9.051 2.532 ( 0.000 0.000 -9.051) 9.051 3.905 ( 0.000 -0.000 1.901) 1.901 3.905 ( 0.000 0.000 1.901) 1.901 4.081 ( 0.000 0.000 -23.810) 23.810 4.487 ( 0.000 0.000 2.156) 2.156 4.487 ( 0.000 0.000 2.156) 2.156 5.234 ( 0.000 0.000 -1.824) 1.824 6.056 ( 0.000 0.000 6.824) 6.824 8.755 ( -0.000 0.000 1.766) 1.766 8.755 ( -0.000 -0.000 1.766) 1.766 10.248 ( 0.000 0.000 -1.358) 1.358 12.716 ( -0.000 0.000 -0.071) 0.071 12.716 ( 0.000 0.000 -0.071) 0.071 16.623 ( 0.000 -0.000 0.329) 0.329 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 3.635 0.000 24.074) 24.347 1.158 ( 11.993 0.000 17.871) 21.522 1.852 ( 19.980 0.000 23.257) 30.661 2.553 ( 2.132 0.000 -8.441) 8.706 2.678 ( 13.806 0.000 -6.443) 15.235 3.902 ( -0.296 0.000 1.739) 1.764 3.911 ( 0.325 0.000 -0.279) 0.428 4.085 ( 0.941 0.000 -21.401) 21.421 4.478 ( -0.963 0.000 1.979) 2.201 4.488 ( -0.037 0.000 1.536) 1.537 5.248 ( 1.281 0.000 -1.415) 1.909 5.750 ( -21.200 0.000 10.886) 23.831 8.823 ( 7.047 0.000 1.637) 7.235 9.504 ( 59.795 0.000 -13.480) 61.296 10.263 ( 1.814 0.000 -0.995) 2.069 12.669 ( -4.800 0.000 -0.050) 4.800 12.719 ( 0.021 0.000 -0.124) 0.126 15.985 ( -57.285 0.000 15.692) 59.395 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 11.751 0.000 17.621) 21.180 1.452 ( 17.592 0.000 12.256) 21.441 2.297 ( 23.497 0.000 4.673) 23.957 2.610 ( 3.676 0.000 -6.768) 7.702 3.003 ( 18.811 0.000 -0.418) 18.816 3.894 ( -0.473 0.000 1.278) 1.363 3.910 ( -0.251 0.000 -2.010) 2.026 4.142 ( 5.414 0.000 -16.008) 16.899 4.449 ( -2.090 0.000 1.498) 2.572 4.480 ( -0.927 0.000 0.091) 0.931 5.270 ( 0.176 0.000 0.482) 0.513 5.441 ( -9.920 0.000 9.244) 13.560 9.022 ( 13.547 0.000 1.300) 13.609 10.263 ( 4.632 0.000 -2.665) 5.343 10.634 ( 46.549 0.000 -17.849) 49.853 12.532 ( -9.512 0.000 0.004) 9.512 12.692 ( -3.866 0.000 -0.073) 3.867 14.792 ( -60.005 0.000 23.450) 64.424 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 16.659 0.000 8.271) 18.600 1.804 ( 18.370 0.000 7.396) 19.803 2.663 ( 13.064 0.000 -12.065) 17.783 2.688 ( 4.147 0.000 -4.458) 6.089 3.381 ( 19.928 0.000 6.334) 20.911 3.886 ( -0.286 0.000 0.598) 0.663 3.917 ( 1.805 0.000 -1.202) 2.169 4.283 ( 6.650 0.000 -7.345) 9.909 4.397 ( -3.430 0.000 0.852) 3.535 4.470 ( 2.323 0.000 -3.101) 3.874 5.214 ( -4.650 0.000 7.940) 9.201 5.377 ( 0.887 0.000 1.454) 1.703 9.337 ( 18.966 0.000 0.879) 18.986 10.324 ( 3.095 0.000 -0.832) 3.205 11.376 ( 29.684 0.000 -14.816) 33.176 12.305 ( -14.017 0.000 0.066) 14.017 12.512 ( -16.197 0.000 0.012) 16.197 13.839 ( -36.681 0.000 13.095) 38.948 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 17.169 0.000 2.285) 17.320 2.142 ( 16.498 0.000 3.808) 16.932 2.760 ( 3.111 0.000 -2.138) 3.775 2.794 ( 1.423 0.000 -18.002) 18.059 3.690 ( 9.683 0.000 -0.944) 9.729 3.888 ( 0.661 0.000 -0.131) 0.674 4.049 ( 13.531 0.000 8.052) 15.745 4.279 ( -4.484 0.000 -1.209) 4.644 4.317 ( -4.830 0.000 0.210) 4.835 4.666 ( 14.804 0.000 -4.830) 15.572 5.133 ( -3.964 0.000 9.229) 10.044 5.401 ( 0.980 0.000 -0.300) 1.025 9.742 ( 22.863 0.000 0.505) 22.869 10.393 ( 4.305 0.000 -1.332) 4.507 11.715 ( -1.942 0.000 -1.126) 2.245 11.995 ( -18.132 0.000 0.110) 18.132 12.183 ( -6.386 0.000 -11.139) 12.840 13.367 ( -15.599 0.000 2.018) 15.729 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 15.180 0.000 -1.748) 15.280 2.428 ( 13.058 0.000 1.527) 13.147 2.752 ( -5.243 0.000 -15.635) 16.491 2.796 ( 0.263 0.000 -0.505) 0.569 3.803 ( 4.548 0.000 -6.792) 8.174 3.918 ( 2.591 0.000 -0.639) 2.669 4.151 ( -6.216 0.000 0.143) 6.218 4.213 ( -5.898 0.000 -0.289) 5.906 4.390 ( 17.084 0.000 11.005) 20.322 4.937 ( 10.387 0.000 1.569) 10.505 5.061 ( -1.817 0.000 5.132) 5.444 5.401 ( -1.253 0.000 -1.093) 1.663 10.205 ( 24.995 0.000 0.258) 24.996 10.498 ( 6.864 0.000 -2.757) 7.397 11.356 ( -23.736 0.000 -0.269) 23.737 11.612 ( -21.604 0.000 0.122) 21.605 12.352 ( 14.497 0.000 -13.545) 19.840 13.123 ( -11.542 0.000 -3.218) 11.982 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 12.406 0.000 -5.964) 13.765 2.609 ( -9.346 0.000 -10.881) 14.344 2.638 ( 8.711 0.000 0.493) 8.725 2.761 ( -4.015 0.000 0.157) 4.018 3.901 ( 5.785 0.000 -5.776) 8.175 3.989 ( 4.807 0.000 -0.759) 4.867 4.023 ( -6.699 0.000 -2.921) 7.308 4.096 ( -6.045 0.000 -0.607) 6.075 4.686 ( 13.183 0.000 11.639) 17.586 4.893 ( -8.348 0.000 11.522) 14.228 5.203 ( 9.462 0.000 -3.240) 10.001 5.343 ( -5.036 0.000 -1.981) 5.411 10.670 ( 11.423 0.000 -4.045) 12.118 10.692 ( 25.354 0.000 0.144) 25.354 10.950 ( -17.884 0.000 -3.649) 18.252 11.170 ( -24.123 0.000 0.119) 24.124 12.632 ( 14.211 0.000 -10.064) 17.413 12.892 ( -12.758 0.000 -6.757) 14.437 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 5.858 5.858 21.788) 23.310 1.231 ( 9.353 9.353 17.321) 21.794 2.029 ( 16.569 16.569 14.142) 27.369 2.678 ( 7.145 7.145 -9.037) 13.555 2.709 ( 8.082 8.082 -2.090) 11.619 3.875 ( -1.497 -1.497 -2.873) 3.569 3.949 ( 2.241 2.241 2.586) 4.091 4.094 ( 1.263 1.263 -19.278) 19.360 4.432 ( -2.667 -2.667 1.516) 4.065 4.532 ( 2.218 2.218 1.396) 3.433 5.254 ( 0.526 0.526 -1.224) 1.433 5.609 ( -11.665 -11.665 10.813) 19.725 8.693 ( -2.986 -2.986 1.727) 4.562 10.143 ( 48.638 48.638 -17.919) 71.081 10.272 ( 1.036 1.036 -0.694) 1.621 12.539 ( -9.206 -9.206 -0.306) 13.023 12.798 ( 3.582 3.582 0.140) 5.067 15.503 ( -44.415 -44.415 21.655) 66.441 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 11.237 8.131 15.093) 20.499 1.501 ( 17.124 5.390 12.785) 22.040 2.389 ( 18.156 8.641 -1.870) 20.194 2.750 ( 4.460 13.397 -4.579) 14.844 3.022 ( 19.325 2.391 1.889) 19.563 3.848 ( -1.141 -2.143 -4.356) 4.987 3.984 ( 1.256 4.634 2.742) 5.529 4.152 ( 5.218 1.240 -14.353) 15.322 4.378 ( -2.881 -4.037 1.240) 5.112 4.561 ( 0.647 4.906 0.315) 4.958 5.254 ( -1.357 -1.783 1.133) 2.511 5.412 ( -6.917 -2.763 7.616) 10.653 8.771 ( 10.051 -17.319 1.270) 20.064 10.295 ( 1.660 1.169 -0.364) 2.063 11.043 ( 41.236 34.913 -18.326) 57.054 12.329 ( -12.688 -14.928 -0.462) 19.597 12.814 ( -3.090 6.084 0.515) 6.843 14.549 ( -48.670 -22.711 21.640) 57.903 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 15.541 6.628 7.535) 18.499 1.849 ( 18.407 4.564 8.000) 20.582 2.649 ( 8.469 1.612 -12.210) 14.946 2.854 ( 5.377 13.043 -5.924) 15.301 3.410 ( 20.043 3.196 7.036) 21.481 3.840 ( 0.500 -1.948 -3.817) 4.314 4.004 ( 1.602 5.998 2.747) 6.789 4.257 ( 0.666 -2.639 -3.470) 4.410 4.364 ( 5.594 -0.982 -2.550) 6.226 4.555 ( -0.664 6.316 -1.712) 6.577 5.187 ( -4.401 -2.831 7.599) 9.226 5.364 ( 0.332 -1.309 0.610) 1.481 9.044 ( 17.626 -23.890 0.592) 29.694 10.336 ( 2.701 0.363 -0.212) 2.734 11.677 ( 23.419 24.887 -11.438) 36.037 12.053 ( -15.415 -18.601 -1.174) 24.187 12.621 ( -17.282 4.129 -0.215) 17.769 13.804 ( -26.412 -2.325 10.165) 28.396 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 16.058 4.466 2.338) 16.830 2.189 ( 16.623 4.579 4.336) 17.779 2.746 ( 2.131 -0.216 -12.841) 13.019 2.915 ( 0.819 10.651 -6.985) 12.763 3.714 ( 9.501 2.409 0.024) 9.802 3.870 ( 2.346 -1.029 -1.894) 3.186 4.107 ( 10.128 4.711 8.431) 13.995 4.197 ( -3.654 -3.692 0.253) 5.200 4.429 ( -2.998 6.971 -0.275) 7.594 4.666 ( 13.183 0.108 -4.307) 13.869 5.111 ( -3.594 -2.207 8.731) 9.696 5.377 ( 0.490 -2.407 -1.112) 2.697 9.429 ( 22.064 -26.695 0.041) 34.633 10.403 ( 4.413 -0.115 -0.857) 4.497 11.638 ( -20.794 -17.302 1.070) 27.072 11.897 ( -14.073 -1.512 1.847) 14.274 12.391 ( 4.409 19.451 -14.741) 24.801 13.483 ( -10.459 10.860 1.164) 15.122 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 14.234 2.475 -1.495) 14.525 2.478 ( 13.179 4.789 1.939) 14.156 2.730 ( -3.830 -0.984 -13.415) 13.986 2.901 ( -1.926 9.253 -2.056) 9.673 3.819 ( 3.509 1.379 -4.560) 5.917 3.925 ( 3.783 0.936 -2.102) 4.427 4.088 ( -5.064 -3.263 0.898) 6.091 4.297 ( -3.613 5.163 2.142) 6.656 4.437 ( 13.011 4.999 7.829) 15.987 4.923 ( 10.493 -1.453 1.236) 10.665 5.045 ( -2.004 -1.569 5.177) 5.769 5.370 ( -1.449 -3.090 -1.719) 3.821 9.877 ( 24.078 -27.806 -0.365) 36.784 10.515 ( 7.651 -0.324 -2.153) 7.955 11.201 ( -23.212 -18.182 -0.458) 29.488 11.482 ( -23.577 -8.770 0.094) 25.156 12.620 ( 14.039 24.047 -13.424) 30.912 13.307 ( -9.069 16.483 -3.191) 19.083 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 11.609 0.834 -5.522) 12.883 2.599 ( -7.836 -0.435 -9.317) 12.182 2.702 ( 8.479 5.755 -0.123) 10.249 2.836 ( -5.082 7.227 0.044) 8.835 3.887 ( 3.905 -0.850 -3.009) 5.003 3.966 ( -3.308 -2.453 -1.165) 4.280 4.049 ( 4.722 4.093 -2.122) 6.600 4.174 ( -7.110 5.819 -1.279) 9.276 4.700 ( 12.197 1.537 10.365) 16.079 4.892 ( -7.707 -0.013 10.546) 13.062 5.175 ( 9.107 -2.769 -3.120) 10.017 5.311 ( -4.937 -3.201 -2.256) 6.301 10.339 ( 23.455 -26.747 -0.859) 35.585 10.714 ( 13.531 -1.612 -3.015) 13.956 10.770 ( -21.732 -21.179 -1.537) 30.384 11.048 ( -20.768 -6.764 -2.024) 21.935 12.882 ( 12.991 22.407 -9.982) 27.758 13.114 ( -11.087 19.883 -6.628) 23.710 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 11.698 11.698 9.920) 19.289 1.677 ( 12.996 12.996 12.104) 22.007 2.571 ( 8.827 8.827 -11.309) 16.844 3.029 ( 10.283 10.283 -9.492) 17.367 3.149 ( 14.639 14.639 11.561) 23.712 3.818 ( -0.828 -0.828 -6.169) 6.279 4.070 ( 3.960 3.960 4.642) 7.274 4.194 ( 3.055 3.055 -9.839) 10.746 4.309 ( -2.703 -2.703 1.290) 4.034 4.646 ( 3.479 3.479 -0.347) 4.933 5.196 ( -4.247 -4.247 4.318) 7.397 5.358 ( -2.254 -2.254 2.443) 4.016 8.557 ( -3.638 -3.638 1.563) 5.377 10.310 ( 0.756 0.756 0.067) 1.071 11.713 ( 30.913 30.913 -13.607) 45.786 12.008 ( -18.314 -18.314 -0.708) 25.909 12.834 ( -5.403 -5.403 0.377) 7.651 14.075 ( -21.999 -21.999 13.986) 34.110 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 13.135 10.874 5.707) 17.982 1.975 ( 17.029 8.553 8.908) 21.036 2.700 ( 4.511 2.923 -14.699) 15.651 3.147 ( 3.615 16.149 -6.902) 17.931 3.503 ( 18.135 6.060 7.634) 20.589 3.823 ( 1.530 0.412 -5.906) 6.115 4.129 ( 2.594 6.675 5.476) 9.015 4.197 ( -2.978 -3.165 0.575) 4.383 4.369 ( 9.262 1.343 -2.371) 9.655 4.681 ( 0.030 6.362 -1.564) 6.551 5.110 ( -4.039 -4.914 6.969) 9.435 5.330 ( -0.864 -2.156 -1.710) 2.884 8.624 ( 9.843 -16.905 1.051) 19.590 10.332 ( 1.706 -0.517 -0.061) 1.784 11.624 ( -21.411 -23.055 -0.622) 31.470 12.088 ( 1.108 6.905 2.003) 7.274 12.682 ( -1.638 8.341 -11.991) 14.698 13.804 ( -6.868 2.838 4.651) 8.767 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 13.234 7.890 2.271) 15.574 2.302 ( 16.409 6.761 5.546) 18.593 2.747 ( 0.380 0.185 -14.488) 14.494 3.172 ( -0.873 15.086 -4.446) 15.752 3.763 ( 7.824 1.605 2.382) 8.335 3.877 ( 3.974 2.570 -5.528) 7.277 4.113 ( -3.756 -2.390 3.491) 5.657 4.243 ( 8.671 6.540 6.762) 12.794 4.550 ( 4.453 4.802 1.883) 6.814 4.686 ( 5.082 2.931 -3.691) 6.931 5.051 ( -2.366 -3.927 7.205) 8.540 5.316 ( -0.786 -3.690 -3.127) 4.900 8.901 ( 18.173 -25.337 0.318) 31.182 10.382 ( 3.705 -1.705 -0.712) 4.140 11.188 ( -23.818 -26.821 -0.477) 35.873 11.779 ( -24.142 -10.910 4.855) 26.934 12.869 ( 14.527 27.063 -16.799) 35.009 13.729 ( -2.739 13.527 -0.191) 13.803 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 11.795 4.769 -1.026) 12.764 2.590 ( 13.050 6.334 2.934) 14.799 2.716 ( -3.160 -0.461 -12.473) 12.875 3.121 ( -4.301 12.715 -0.963) 13.457 3.839 ( 1.909 0.268 -0.639) 2.031 3.957 ( 2.688 1.916 -2.359) 4.057 4.058 ( -0.301 0.870 0.389) 1.000 4.387 ( 0.424 4.361 5.502) 7.033 4.571 ( 5.828 8.364 3.294) 10.713 4.885 ( 10.623 -2.340 0.177) 10.880 5.005 ( -2.141 -2.300 5.075) 5.970 5.291 ( -2.062 -4.870 -3.229) 6.197 9.299 ( 22.634 -29.847 -0.195) 37.460 10.483 ( 6.962 -2.657 -1.760) 7.656 10.717 ( -24.879 -29.281 -0.526) 38.427 11.319 ( -22.455 -8.899 0.115) 24.155 13.138 ( 12.952 27.517 -13.689) 33.352 13.662 ( -4.713 18.835 -3.624) 19.751 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 9.703 2.206 -4.672) 10.993 2.598 ( -7.107 0.416 -8.412) 11.021 2.834 ( 10.465 7.292 1.054) 12.798 3.008 ( -7.478 9.674 0.635) 12.243 3.878 ( 2.445 -0.212 -0.477) 2.500 3.933 ( -3.072 -0.907 0.805) 3.302 4.146 ( 7.216 5.789 -2.058) 9.478 4.290 ( -7.296 6.004 0.315) 9.455 4.749 ( 9.440 3.645 6.891) 12.243 4.899 ( -5.847 0.873 7.657) 9.674 5.102 ( 8.242 -4.719 -2.666) 9.865 5.227 ( -4.779 -5.245 -2.856) 7.649 9.756 ( 24.621 -31.595 -0.448) 40.058 10.236 ( -25.098 -31.131 -0.550) 39.991 10.659 ( 11.617 -3.806 -2.602) 12.498 10.936 ( -17.232 -5.900 -2.273) 18.356 13.364 ( 10.551 25.648 -10.454) 29.638 13.541 ( -7.799 22.676 -7.039) 24.992 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 11.229 11.229 3.620) 16.288 2.180 ( 12.642 12.642 8.384) 19.747 2.743 ( 1.372 1.372 -14.799) 14.925 3.407 ( 8.694 8.694 -9.751) 15.693 3.625 ( 6.735 6.735 8.015) 12.448 3.867 ( 4.296 4.296 -5.603) 8.265 4.136 ( -2.915 -2.915 2.738) 4.949 4.252 ( 5.543 5.543 7.057) 10.547 4.436 ( 6.606 6.606 0.521) 9.356 4.782 ( 3.409 3.409 -2.063) 5.243 5.012 ( -4.573 -4.573 6.724) 9.329 5.286 ( -2.272 -2.272 -4.203) 5.291 8.438 ( -2.335 -2.335 1.120) 3.487 10.327 ( 0.234 0.234 -0.298) 0.445 11.152 ( -25.653 -25.653 -0.756) 36.286 11.916 ( -18.533 -18.533 7.373) 27.227 13.004 ( 20.030 20.030 -18.264) 33.704 13.890 ( 5.114 5.114 1.033) 7.305 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 10.128 9.030 1.683) 13.673 2.444 ( 14.285 8.131 6.220) 17.574 2.748 ( -0.908 -0.102 -13.267) 13.298 3.455 ( -2.440 13.377 -4.137) 14.213 3.751 ( 5.317 -2.815 2.142) 6.386 3.959 ( 3.801 4.259 -2.264) 6.141 4.090 ( -1.045 0.789 1.036) 1.670 4.369 ( 7.051 6.150 7.485) 11.982 4.612 ( 10.459 2.957 2.921) 11.255 4.786 ( -2.437 6.320 -2.022) 7.069 4.968 ( -0.071 -4.438 5.103) 6.763 5.244 ( -2.213 -3.665 -5.078) 6.642 8.517 ( 9.844 -13.824 0.651) 16.983 10.350 ( 2.415 -1.320 -0.711) 2.842 10.647 ( -26.637 -28.790 -0.565) 39.227 11.519 ( -21.167 -15.253 3.467) 26.319 13.358 ( 16.298 22.950 -16.419) 32.588 13.973 ( 3.049 11.364 -1.717) 11.891 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 8.883 6.250 -0.773) 10.889 2.697 ( 2.303 2.810 -4.066) 5.452 2.722 ( 7.674 2.965 -2.547) 8.612 3.352 ( -7.724 10.246 0.543) 12.843 3.823 ( 2.689 -1.902 -0.580) 3.344 3.972 ( -1.762 -0.138 3.270) 3.718 4.139 ( 5.632 6.742 -3.101) 9.316 4.470 ( 0.946 4.418 6.594) 7.994 4.739 ( 2.890 8.751 1.624) 9.358 4.835 ( 9.258 -2.843 -0.582) 9.702 4.969 ( -0.605 -1.139 3.434) 3.668 5.195 ( -2.975 -4.758 -4.347) 7.098 8.789 ( 17.753 -22.204 0.168) 28.429 10.136 ( -26.393 -30.323 -0.361) 40.203 10.427 ( 5.782 -2.787 -1.169) 6.525 11.133 ( -18.601 -10.393 0.462) 21.313 13.629 ( 11.998 22.968 -14.117) 29.509 13.997 ( -0.646 15.614 -4.719) 16.325 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 7.380 3.732 -3.783) 9.094 2.617 ( -5.615 1.661 -7.103) 9.205 2.958 ( 11.931 5.179 2.484) 13.242 3.174 ( -10.426 6.840 1.933) 12.618 3.872 ( 2.676 -0.448 0.142) 2.717 3.926 ( -2.748 -0.114 2.010) 3.407 4.268 ( 7.265 6.837 -0.572) 9.993 4.402 ( -6.223 5.677 2.702) 8.846 4.839 ( 5.886 5.442 2.688) 8.455 4.930 ( -3.343 2.362 3.389) 5.314 5.003 ( 7.480 -5.130 -1.579) 9.206 5.122 ( -4.865 -5.372 -2.970) 7.832 9.180 ( 22.433 -27.426 -0.095) 35.432 9.639 ( -25.072 -29.988 -0.222) 39.089 10.578 ( 9.979 -4.408 -1.422) 11.002 10.813 ( -14.486 -6.762 -1.046) 16.021 13.823 ( 8.262 21.535 -11.301) 25.685 13.947 ( -4.563 18.987 -8.038) 21.118 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 8.086 8.086 0.632) 11.453 2.617 ( 9.762 9.762 5.426) 14.834 2.741 ( -0.779 -0.779 -10.906) 10.962 3.649 ( -4.019 -4.019 6.150) 8.374 3.668 ( 4.909 4.909 -7.249) 10.037 3.988 ( -0.611 -0.611 4.722) 4.801 4.165 ( 5.822 5.822 -4.151) 9.221 4.485 ( 6.181 6.181 7.537) 11.542 4.687 ( 4.327 4.327 1.566) 6.316 4.891 ( -0.438 -0.438 5.494) 5.529 4.901 ( 2.855 2.855 -3.224) 5.166 5.178 ( -3.189 -3.189 -5.211) 6.891 8.377 ( -0.967 -0.967 0.590) 1.490 10.096 ( -28.191 -28.191 -0.323) 39.870 10.342 ( 0.733 0.733 -0.584) 1.190 11.217 ( -15.708 -15.708 2.026) 22.306 13.741 ( 16.877 16.877 -15.629) 28.530 14.155 ( 7.350 7.350 -3.771) 11.057 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 6.716 6.624 -0.852) 9.471 2.715 ( -1.961 0.786 -8.126) 8.397 2.815 ( 10.736 5.058 3.916) 12.497 3.473 ( -10.893 1.252 3.844) 11.619 3.784 ( 4.686 -1.071 -3.132) 5.737 3.964 ( -1.739 -0.684 4.161) 4.562 4.282 ( 6.266 7.530 -2.165) 10.032 4.566 ( 0.457 5.819 6.561) 8.782 4.774 ( 5.703 -3.496 0.521) 6.709 4.893 ( 2.238 6.728 0.317) 7.097 4.970 ( 2.396 1.231 -0.870) 2.831 5.116 ( -3.406 -3.302 -3.060) 5.645 8.465 ( 9.540 -11.342 0.369) 14.825 9.573 ( -25.949 -27.724 -0.052) 37.973 10.386 ( 3.967 -1.275 -0.288) 4.177 10.928 ( -14.122 -10.692 1.095) 17.747 14.011 ( 11.327 16.691 -14.233) 24.688 14.252 ( 2.765 10.771 -6.401) 12.831 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 5.293 4.987 -2.891) 7.826 2.662 ( -3.607 2.978 -5.375) 7.126 3.027 ( 11.349 2.087 3.086) 11.945 3.251 ( -11.813 1.009 3.272) 12.300 3.861 ( 3.477 -0.663 -0.701) 3.608 3.921 ( -2.727 -0.540 1.843) 3.335 4.403 ( 6.202 7.002 0.861) 9.393 4.512 ( -4.858 5.822 3.737) 8.453 4.899 ( 5.928 -4.434 -0.495) 7.419 4.940 ( 1.588 3.130 -1.528) 3.828 4.995 ( 0.614 3.060 -0.630) 3.184 5.042 ( -4.147 -1.285 -0.059) 4.342 8.725 ( 17.085 -19.477 0.222) 25.909 9.107 ( -22.331 -24.901 0.122) 33.447 10.498 ( 7.722 -3.682 0.101) 8.555 10.682 ( -11.297 -6.722 0.531) 13.156 14.181 ( 6.453 15.564 -12.076) 20.729 14.261 ( -1.855 13.534 -9.324) 16.539 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 5.853 5.853 -1.194) 8.363 2.731 ( 0.607 0.607 -5.437) 5.505 2.916 ( 5.758 5.758 2.792) 8.609 3.396 ( -7.879 -7.879 4.718) 12.100 3.801 ( 2.267 2.267 -3.416) 4.685 3.943 ( -1.579 -1.579 2.886) 3.649 4.417 ( 6.448 6.448 -0.195) 9.121 4.685 ( 3.724 3.724 6.514) 8.376 4.710 ( -0.649 -0.649 0.131) 0.927 4.962 ( -0.367 -0.367 -3.148) 3.190 5.016 ( 3.262 3.262 -3.285) 5.663 5.082 ( 0.044 0.044 1.208) 1.210 8.353 ( -0.402 -0.402 0.447) 0.723 9.082 ( -23.121 -23.121 0.256) 32.699 10.386 ( 1.414 1.414 0.728) 2.128 10.730 ( -9.705 -9.705 1.705) 13.830 14.272 ( 10.579 10.579 -13.728) 20.306 14.409 ( 5.549 5.549 -8.479) 11.554 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 3.860 5.277 -1.942) 6.821 2.727 ( -1.274 3.528 -3.258) 4.968 3.047 ( 7.984 0.330 2.255) 8.303 3.220 ( -9.638 -3.784 3.197) 10.836 3.852 ( 2.762 -0.171 -1.368) 3.087 3.903 ( -2.472 -1.252 0.813) 2.887 4.531 ( 5.395 6.145 1.538) 8.320 4.624 ( -4.351 5.624 2.582) 7.564 4.817 ( 5.782 -3.827 1.413) 7.077 4.912 ( -4.012 -3.649 -1.807) 5.717 5.069 ( 2.122 4.109 -2.081) 5.071 5.091 ( -0.043 3.598 0.157) 3.602 8.440 ( 9.163 -10.008 0.480) 13.578 8.694 ( -16.962 -17.782 0.439) 24.578 10.444 ( 4.616 -1.815 1.567) 5.202 10.562 ( -7.577 -5.568 1.925) 9.598 14.421 ( 4.974 9.438 -12.489) 16.425 14.466 ( 0.318 7.768 -10.635) 13.174 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( 3.144 3.144 -1.114) 4.583 2.781 ( 1.424 1.424 -1.249) 2.370 3.061 ( 1.834 1.834 1.071) 2.807 3.130 ( -4.857 -4.857 1.773) 7.094 3.856 ( 0.689 0.689 -1.126) 1.488 3.877 ( -1.335 -1.335 -0.314) 1.913 4.637 ( 4.904 4.904 1.078) 7.019 4.703 ( 0.126 0.126 -1.473) 1.484 4.768 ( 0.860 0.860 5.052) 5.196 4.836 ( -4.173 -4.173 1.032) 5.992 5.130 ( 2.006 2.006 -2.094) 3.526 5.139 ( 1.122 1.122 -1.329) 2.070 8.342 ( -0.151 -0.151 0.636) 0.671 8.432 ( -9.309 -9.309 0.629) 13.180 10.433 ( 0.771 0.771 2.536) 2.760 10.474 ( -3.445 -3.445 2.676) 5.559 14.546 ( 3.583 3.583 -12.378) 13.375 14.560 ( 2.082 2.082 -11.723) 12.087 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 0.000 9.628) 9.628 1.363 ( 0.000 0.000 9.628) 9.628 2.280 ( 0.000 0.000 21.909) 21.909 2.365 ( -0.000 0.000 -5.644) 5.644 2.365 ( 0.000 0.000 -5.644) 5.644 3.613 ( 0.000 0.000 -17.814) 17.814 3.933 ( 0.000 0.000 0.757) 0.757 3.933 ( -0.000 0.000 0.757) 0.757 4.521 ( 0.000 0.000 0.948) 0.948 4.521 ( 0.000 0.000 0.948) 0.948 5.211 ( -0.000 0.000 -0.525) 0.525 6.153 ( -0.000 0.000 2.427) 2.427 8.783 ( -0.000 0.000 0.785) 0.785 8.783 ( 0.000 0.000 0.785) 0.785 10.227 ( 0.000 0.000 -0.605) 0.605 12.715 ( 0.000 0.000 -0.032) 0.032 12.715 ( 0.000 0.000 -0.032) 0.032 16.628 ( 0.000 0.000 0.146) 0.146 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 8.224 0.000 8.591) 11.893 1.492 ( 10.577 0.000 15.319) 18.616 2.065 ( -6.780 0.000 -2.443) 7.207 2.398 ( 3.314 0.000 -5.224) 6.186 2.731 ( 23.144 0.000 10.541) 25.432 3.655 ( 4.732 0.000 -16.666) 17.324 3.923 ( -0.967 0.000 0.514) 1.095 3.928 ( -0.534 0.000 0.699) 0.880 4.510 ( -1.245 0.000 0.870) 1.519 4.513 ( -0.933 0.000 0.717) 1.177 5.229 ( 1.749 0.000 -0.453) 1.807 5.891 ( -19.891 0.000 3.292) 20.162 8.849 ( 6.842 0.000 0.728) 6.880 9.357 ( 48.998 0.000 -2.826) 49.079 10.248 ( 2.356 0.000 -0.430) 2.395 12.669 ( -4.766 0.000 -0.022) 4.766 12.717 ( -0.074 0.000 -0.063) 0.097 16.157 ( -45.510 0.000 3.315) 45.631 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 4.863 0.000 23.363) 23.863 1.658 ( 13.137 0.000 6.274) 14.558 2.103 ( 9.455 0.000 -19.237) 21.435 2.487 ( 5.718 0.000 -4.094) 7.032 3.188 ( 23.351 0.000 12.596) 26.532 3.810 ( 11.268 0.000 -13.845) 17.850 3.904 ( -0.256 0.000 0.278) 0.378 3.913 ( -0.923 0.000 0.527) 1.063 4.473 ( -2.575 0.000 0.660) 2.658 4.482 ( -2.361 0.000 0.072) 2.362 5.273 ( 2.611 0.000 0.010) 2.611 5.569 ( -12.472 0.000 3.090) 12.849 9.043 ( 13.215 0.000 0.578) 13.228 10.192 ( 16.985 0.000 -2.875) 17.227 10.443 ( 33.727 0.000 -3.116) 33.871 12.532 ( -9.460 0.000 0.002) 9.460 12.688 ( -3.889 0.000 -0.152) 3.892 15.080 ( -60.752 0.000 6.274) 61.075 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 7.715 0.000 15.152) 17.003 1.929 ( 14.635 0.000 3.846) 15.132 2.305 ( 9.434 0.000 -18.116) 20.425 2.607 ( 6.489 0.000 -2.598) 6.990 3.560 ( 12.125 0.000 6.933) 13.967 3.895 ( -0.875 0.000 0.257) 0.912 3.943 ( 9.246 0.000 4.343) 10.215 4.107 ( 16.756 0.000 -9.393) 19.209 4.410 ( -3.982 0.000 0.375) 3.999 4.425 ( -3.084 0.000 -1.115) 3.279 5.317 ( 1.253 0.000 2.275) 2.597 5.405 ( -4.822 0.000 1.003) 4.925 9.351 ( 18.623 0.000 0.391) 18.627 10.307 ( 3.362 0.000 -0.607) 3.417 11.170 ( 33.314 0.000 -5.078) 33.698 12.306 ( -13.970 0.000 0.029) 13.970 12.505 ( -17.285 0.000 -0.339) 17.288 14.016 ( -45.635 0.000 4.235) 45.831 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 11.152 0.000 7.915) 13.675 2.206 ( 13.865 0.000 1.922) 13.997 2.438 ( 4.342 0.000 -14.039) 14.695 2.722 ( 5.059 0.000 -1.192) 5.197 3.651 ( 1.255 0.000 -1.529) 1.978 3.886 ( 0.112 0.000 -0.055) 0.124 4.249 ( 14.421 0.000 7.057) 16.055 4.276 ( 1.202 0.000 3.010) 3.241 4.320 ( -5.311 0.000 0.093) 5.311 4.524 ( 16.686 0.000 -8.044) 18.524 5.285 ( -3.592 0.000 5.266) 6.375 5.381 ( 0.473 0.000 -1.747) 1.810 9.750 ( 22.602 0.000 0.225) 22.603 10.369 ( 3.449 0.000 -0.753) 3.530 11.693 ( 19.392 0.000 -0.747) 19.406 11.997 ( -18.108 0.000 0.049) 18.108 12.014 ( -28.578 0.000 -4.513) 28.933 13.393 ( -21.234 0.000 0.595) 21.242 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 10.318 0.000 3.043) 10.758 2.453 ( 11.643 0.000 0.733) 11.666 2.476 ( -0.280 0.000 -9.669) 9.673 2.787 ( 1.274 0.000 -0.277) 1.304 3.694 ( 4.016 0.000 -3.061) 5.050 3.908 ( 2.325 0.000 -0.287) 2.343 4.145 ( -7.986 0.000 -0.300) 7.992 4.208 ( -6.232 0.000 -0.127) 6.233 4.609 ( 16.622 0.000 8.838) 18.826 4.857 ( 16.290 0.000 -5.760) 17.278 5.202 ( -5.182 0.000 5.167) 7.318 5.372 ( -1.854 0.000 -1.524) 2.400 10.209 ( 24.850 0.000 0.115) 24.850 10.452 ( 5.587 0.000 -1.349) 5.748 11.359 ( -28.821 0.000 0.317) 28.823 11.614 ( -21.605 0.000 0.054) 21.605 12.131 ( 18.470 0.000 -6.404) 19.548 13.071 ( -14.673 0.000 -1.492) 14.748 ======================= Grid point 513 (91/112) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 7.263 0.000 -1.187) 7.360 2.433 ( -4.017 0.000 -5.386) 6.719 2.646 ( 8.254 0.000 0.227) 8.257 2.763 ( -3.735 0.000 0.066) 3.735 3.811 ( 7.843 0.000 -2.506) 8.233 3.977 ( 4.850 0.000 -0.342) 4.862 3.978 ( -9.061 0.000 -1.248) 9.147 4.086 ( -6.243 0.000 -0.270) 6.249 4.885 ( 12.025 0.000 6.764) 13.797 5.075 ( -7.510 0.000 4.798) 8.912 5.129 ( 10.989 0.000 -2.678) 11.310 5.298 ( -6.173 0.000 -2.058) 6.507 10.605 ( 10.871 0.000 -1.881) 11.033 10.694 ( 25.304 0.000 0.064) 25.304 10.892 ( -19.421 0.000 -1.646) 19.491 11.172 ( -24.122 0.000 0.053) 24.122 12.472 ( 16.993 0.000 -4.464) 17.569 12.785 ( -15.469 0.000 -3.002) 15.758 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 7.327 7.327 8.391) 13.333 1.583 ( 6.447 6.447 20.052) 22.027 2.020 ( 0.195 0.195 -11.763) 11.767 2.515 ( 7.270 7.270 -5.366) 11.598 2.866 ( 14.490 14.490 12.465) 23.985 3.699 ( 4.748 4.748 -15.113) 16.537 3.860 ( -3.148 -3.148 -0.340) 4.466 3.987 ( 2.767 2.767 1.011) 4.042 4.457 ( -2.953 -2.953 0.731) 4.239 4.554 ( 1.641 1.641 0.626) 2.404 5.237 ( 0.805 0.805 -0.428) 1.217 5.750 ( -12.105 -12.105 3.317) 17.438 8.720 ( -3.023 -3.023 0.759) 4.342 9.932 ( 44.401 44.401 -4.433) 62.949 10.261 ( 1.476 1.476 -0.302) 2.109 12.534 ( -9.375 -9.375 -0.136) 13.260 12.800 ( 3.725 3.725 0.033) 5.268 15.752 ( -39.226 -39.226 5.061) 55.705 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 4.536 3.092 19.941) 20.683 1.716 ( 12.562 5.688 6.996) 15.463 2.138 ( 10.083 4.463 -18.135) 21.224 2.632 ( 5.565 12.484 -4.580) 14.416 3.231 ( 21.102 4.905 11.901) 24.718 3.804 ( -1.181 -4.261 -0.780) 4.490 3.855 ( 10.144 4.553 -11.878) 16.270 4.031 ( 2.046 6.212 1.149) 6.641 4.398 ( -3.260 -3.746 0.535) 4.994 4.567 ( -0.492 4.525 0.168) 4.555 5.259 ( 1.382 -1.397 -0.061) 1.966 5.523 ( -10.049 -4.434 2.822) 11.340 8.791 ( 9.503 -16.938 0.569) 19.430 10.288 ( 2.091 2.380 -0.247) 3.178 10.805 ( 42.133 34.969 -5.566) 55.037 12.322 ( -12.797 -15.243 -0.206) 19.904 12.818 ( -2.917 6.459 0.050) 7.087 14.823 ( -52.097 -24.751 6.148) 58.004 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 8.179 3.833 13.078) 15.894 1.984 ( 14.628 5.469 4.116) 16.150 2.326 ( 8.361 2.422 -15.756) 18.001 2.739 ( 5.523 12.271 -3.532) 13.912 3.583 ( 12.050 2.407 6.134) 13.734 3.803 ( 2.884 -4.676 0.199) 5.497 4.054 ( 7.598 6.881 2.287) 10.503 4.148 ( 12.733 3.934 -5.884) 14.568 4.338 ( -1.982 -2.951 -0.459) 3.584 4.531 ( -3.151 6.445 -0.569) 7.197 5.282 ( 0.640 -3.460 2.018) 4.056 5.382 ( -4.679 -2.456 0.799) 5.344 9.053 ( 17.089 -23.757 0.263) 29.266 10.332 ( 2.526 0.892 -0.157) 2.683 11.504 ( 30.351 29.213 -4.652) 42.382 12.038 ( -16.858 -19.872 -0.352) 26.062 12.616 ( -20.126 2.732 -0.200) 20.312 13.945 ( -34.950 -5.799 3.473) 35.598 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 10.736 3.709 7.219) 13.458 2.262 ( 13.902 5.425 2.161) 15.078 2.444 ( 3.901 0.809 -12.572) 13.189 2.835 ( 4.037 10.800 -1.876) 11.681 3.679 ( 1.934 2.971 -1.644) 3.908 3.869 ( 2.050 -1.528 0.502) 2.606 4.204 ( -4.163 -3.193 0.264) 5.253 4.299 ( 16.173 3.831 9.090) 18.944 4.426 ( -3.164 7.455 -0.111) 8.099 4.540 ( 14.785 1.583 -7.180) 16.512 5.258 ( -3.018 -2.909 5.435) 6.863 5.343 ( -0.243 -3.724 -2.423) 4.450 9.430 ( 21.656 -26.819 -0.004) 34.471 10.388 ( 3.537 0.272 -0.448) 3.575 11.657 ( -21.853 -21.278 0.659) 30.508 11.954 ( 2.318 13.249 3.910) 14.007 12.128 ( -12.522 8.515 -9.810) 18.043 13.498 ( -14.872 9.929 0.335) 17.885 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 9.621 2.479 2.866) 10.340 2.477 ( 0.011 0.431 -8.510) 8.520 2.512 ( 11.493 5.437 0.449) 12.722 2.880 ( 0.298 9.110 -0.480) 9.128 3.731 ( 3.866 3.626 -2.688) 5.943 3.911 ( 3.248 0.416 -0.086) 3.276 4.095 ( -6.440 -2.461 0.073) 6.895 4.304 ( -7.402 7.034 -0.190) 10.213 4.621 ( 15.499 1.229 7.785) 17.388 4.852 ( 15.282 -0.536 -5.115) 16.125 5.183 ( -4.841 -1.991 5.319) 7.463 5.329 ( -1.770 -4.319 -2.132) 5.131 9.870 ( 23.733 -27.965 -0.214) 36.679 10.480 ( 6.573 0.048 -1.006) 6.650 11.194 ( -24.948 -18.578 -0.170) 31.106 11.486 ( -26.398 -8.814 0.243) 27.832 12.403 ( 17.579 24.189 -6.207) 30.540 13.256 ( -11.968 16.440 -1.441) 20.385 ======================= Grid point 526 (97/112) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 6.755 1.280 -1.119) 6.966 2.438 ( -3.739 0.527 -5.064) 6.317 2.709 ( 8.702 6.140 0.323) 10.655 2.839 ( -4.556 7.394 0.102) 8.685 3.830 ( 6.267 1.752 -1.789) 6.749 3.958 ( -6.086 -0.854 0.099) 6.147 4.012 ( 5.561 3.278 -1.218) 6.569 4.153 ( -8.003 5.828 -0.616) 9.920 4.881 ( 11.439 -0.369 6.250) 13.040 5.060 ( -6.361 -1.533 3.947) 7.641 5.108 ( 9.367 -2.099 -1.819) 9.770 5.261 ( -5.630 -3.701 -2.308) 7.122 10.323 ( 22.762 -26.034 -0.508) 34.585 10.667 ( 13.659 -2.032 -1.301) 13.871 10.743 ( -21.801 -18.986 -0.847) 28.921 11.018 ( -22.128 -8.794 -0.786) 23.824 12.724 ( 15.797 22.312 -4.416) 27.693 13.010 ( -13.832 19.875 -2.924) 24.390 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 5.894 5.894 14.030) 16.319 1.881 ( 11.206 11.206 6.276) 17.045 2.263 ( 7.449 7.449 -15.297) 18.573 2.867 ( 10.221 10.221 -5.061) 15.315 3.398 ( 12.486 12.486 9.461) 20.032 3.744 ( -1.719 -1.719 -1.478) 2.845 3.995 ( 9.758 9.758 -7.767) 15.836 4.138 ( 4.959 4.959 1.812) 7.243 4.333 ( -2.988 -2.988 0.723) 4.288 4.640 ( 2.650 2.650 -0.188) 3.753 5.225 ( -1.863 -1.863 0.078) 2.636 5.417 ( -6.035 -6.035 1.966) 8.759 8.581 ( -3.754 -3.754 0.685) 5.352 10.311 ( 0.838 0.838 0.038) 1.186 11.514 ( 35.254 35.254 -5.195) 50.126 11.997 ( -18.435 -18.435 -0.315) 26.073 12.838 ( -6.672 -6.672 0.035) 9.435 14.266 ( -28.497 -28.497 4.626) 40.565 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 8.756 7.436 9.230) 14.736 2.127 ( 13.785 9.050 4.648) 17.133 2.392 ( 5.597 4.042 -12.766) 14.514 3.014 ( 5.584 14.619 -4.282) 16.224 3.654 ( 11.242 4.993 4.672) 13.158 3.745 ( 2.480 -1.007 -1.436) 3.038 4.179 ( 5.809 3.994 -0.670) 7.081 4.231 ( 3.920 5.292 3.022) 7.246 4.325 ( 7.009 2.701 -1.882) 7.744 4.655 ( -1.256 6.038 -0.763) 6.214 5.193 ( -1.396 -5.406 1.488) 5.778 5.314 ( -4.246 -4.388 0.065) 6.106 8.641 ( 9.238 -16.559 0.465) 18.967 10.331 ( 1.379 -0.585 -0.032) 1.498 11.614 ( -21.300 -23.510 -0.283) 31.725 12.096 ( 23.091 27.667 -0.603) 36.042 12.514 ( -23.889 -11.828 -3.984) 26.953 13.872 ( -11.934 -0.600 1.767) 12.079 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 9.389 6.610 5.725) 12.830 2.394 ( 13.656 7.774 2.655) 15.936 2.471 ( 2.550 1.929 -10.371) 10.852 3.093 ( 2.620 14.873 -2.462) 15.302 3.766 ( 3.509 5.980 -1.591) 7.114 3.838 ( 4.113 -1.497 0.870) 4.463 4.156 ( -4.103 -1.835 0.956) 4.596 4.392 ( 11.716 5.469 6.674) 14.550 4.570 ( 12.197 5.159 -1.158) 13.294 4.596 ( -2.162 6.318 -3.407) 7.497 5.168 ( -1.447 -6.285 4.161) 7.675 5.255 ( -2.063 -4.924 -2.693) 5.980 8.906 ( 17.620 -24.940 0.132) 30.536 10.371 ( 2.942 -1.682 -0.339) 3.406 11.180 ( -23.772 -27.162 -0.236) 36.096 11.871 ( -30.406 -12.810 3.215) 33.150 12.587 ( 18.775 28.322 -8.644) 35.062 13.725 ( -5.664 12.495 -0.126) 13.719 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 7.818 4.595 2.456) 9.395 2.491 ( -0.449 1.106 -7.723) 7.815 2.643 ( 12.117 7.533 1.394) 14.336 3.104 ( -1.851 13.176 -0.559) 13.317 3.813 ( 1.721 3.609 -1.249) 4.189 3.934 ( 6.765 2.914 -0.049) 7.367 4.067 ( -4.861 -0.631 0.212) 4.906 4.448 ( -7.226 7.515 0.919) 10.466 4.660 ( 12.219 2.953 4.320) 13.292 4.841 ( 12.427 -0.489 -3.038) 12.802 5.125 ( -3.271 -4.034 5.432) 7.516 5.222 ( -1.890 -6.179 -3.642) 7.418 9.295 ( 22.319 -29.514 -0.111) 37.004 10.454 ( 6.060 -2.271 -0.818) 6.523 10.709 ( -24.955 -29.221 -0.254) 38.428 11.322 ( -25.606 -8.879 0.105) 27.102 12.919 ( 15.774 27.203 -6.195) 32.050 13.604 ( -7.457 18.229 -1.594) 19.760 ======================= Grid point 539 (102/112) ======================= q-point: ( 0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 5.425 2.744 -0.967) 6.156 2.456 ( -3.042 1.512 -4.451) 5.600 2.856 ( 9.934 8.321 0.717) 12.979 3.019 ( -6.727 10.444 0.358) 12.428 3.864 ( 3.858 1.402 -0.543) 4.140 3.954 ( -5.008 0.311 0.872) 5.093 4.106 ( 9.002 6.440 -1.347) 11.150 4.286 ( -9.190 7.605 -0.356) 11.934 4.876 ( 9.687 0.037 4.601) 10.724 5.016 ( -1.030 -3.093 0.427) 3.288 5.061 ( 3.065 -2.417 1.784) 4.292 5.166 ( -4.229 -5.680 -2.919) 7.660 9.748 ( 24.486 -31.268 -0.231) 39.716 10.227 ( -25.068 -30.788 -0.274) 39.703 10.617 ( 11.268 -3.077 -1.195) 11.742 10.899 ( -18.275 -5.246 -1.036) 19.041 13.199 ( 13.339 25.013 -4.638) 28.725 13.430 ( -10.643 22.050 -3.101) 24.680 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 8.608 8.608 6.170) 13.648 2.324 ( 11.213 11.213 4.450) 16.470 2.465 ( 3.244 3.244 -10.496) 11.455 3.250 ( 9.261 9.261 -4.595) 13.880 3.745 ( 3.444 3.444 2.470) 5.461 3.791 ( 5.960 5.960 -1.040) 8.493 4.178 ( -1.979 -1.979 1.140) 3.023 4.359 ( 6.370 6.370 2.946) 9.478 4.449 ( 9.561 9.561 0.441) 13.528 4.744 ( 2.607 2.607 -1.251) 3.894 5.094 ( -4.417 -4.417 1.347) 6.390 5.226 ( -4.252 -4.252 -1.193) 6.130 8.456 ( -2.565 -2.565 0.496) 3.661 10.322 ( -0.052 -0.052 -0.131) 0.151 11.140 ( -25.562 -25.562 -0.337) 36.151 12.053 ( -23.468 -23.468 4.915) 33.551 12.690 ( 23.262 23.262 -9.999) 34.384 13.905 ( 2.870 2.870 0.418) 4.080 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 7.667 7.446 4.068) 11.435 2.510 ( 1.736 2.407 -8.348) 8.860 2.550 ( 11.752 7.915 2.964) 14.476 3.365 ( 2.783 12.618 -3.007) 13.266 3.805 ( 1.959 -1.918 1.876) 3.322 3.908 ( 6.319 8.181 -1.612) 10.462 4.127 ( -3.152 -1.344 1.400) 3.701 4.499 ( 8.476 5.559 4.641) 11.148 4.644 ( 9.273 3.828 -0.439) 10.042 4.743 ( -1.871 6.940 -1.085) 7.269 5.039 ( -1.305 -6.404 1.373) 6.678 5.164 ( -2.266 -4.305 -1.973) 5.250 8.528 ( 9.386 -13.714 0.288) 16.621 10.339 ( 2.024 -1.276 -0.322) 2.414 10.638 ( -26.457 -28.659 -0.255) 39.005 11.576 ( -24.525 -16.846 1.662) 29.800 13.093 ( 18.393 23.674 -7.597) 30.927 13.946 ( 0.771 9.960 -0.739) 10.017 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 5.850 5.766 1.880) 8.427 2.522 ( -0.309 2.189 -6.442) 6.811 2.779 ( 11.754 6.217 1.941) 13.437 3.350 ( -4.565 11.666 -0.311) 12.531 3.822 ( 1.161 -2.258 0.181) 2.545 4.032 ( 0.927 3.290 2.635) 4.316 4.083 ( 3.972 5.084 -2.416) 6.889 4.578 ( -4.720 5.795 3.371) 8.199 4.732 ( 7.661 4.131 -1.286) 8.799 4.837 ( 7.812 0.250 0.335) 7.823 5.027 ( -0.413 -5.652 1.618) 5.894 5.126 ( -2.159 -3.276 -1.900) 4.359 8.792 ( 17.437 -21.953 0.066) 28.035 10.130 ( -26.255 -30.104 -0.168) 39.945 10.408 ( 5.431 -2.158 -0.539) 5.869 11.139 ( -20.465 -9.995 0.180) 22.776 13.404 ( 14.173 22.697 -6.356) 27.503 13.923 ( -3.284 14.461 -2.063) 14.972 ======================= Grid point 552 (106/112) ======================= q-point: ( 0.46 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 3.883 4.233 -0.810) 5.801 2.499 ( -2.052 3.000 -3.744) 5.218 3.000 ( 11.223 6.059 1.244) 12.815 3.205 ( -9.727 8.060 0.895) 12.664 3.874 ( 3.957 -0.511 -0.008) 3.990 3.960 ( -4.725 0.081 1.081) 4.848 4.251 ( 9.745 8.308 -0.664) 12.823 4.433 ( -8.906 7.446 0.553) 11.622 4.887 ( 6.812 1.196 1.802) 7.147 4.950 ( 2.369 -3.399 -1.350) 4.358 5.016 ( 0.266 -2.760 2.347) 3.633 5.071 ( -3.516 -3.016 -1.847) 4.987 9.178 ( 22.294 -27.136 -0.055) 35.119 9.635 ( -24.981 -29.708 -0.110) 38.815 10.555 ( 9.953 -3.233 -0.663) 10.486 10.796 ( -15.192 -5.528 -0.503) 16.175 13.644 ( 10.846 20.799 -5.035) 23.991 13.820 ( -7.357 17.999 -3.551) 19.766 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 6.468 6.468 2.545) 9.495 2.550 ( 1.793 1.793 -6.692) 7.156 2.707 ( 8.420 8.420 2.716) 12.213 3.557 ( 6.526 6.526 -3.132) 9.746 3.746 ( -4.040 -4.040 2.782) 6.355 4.059 ( 5.024 5.024 1.696) 7.305 4.107 ( 1.363 1.363 -1.176) 2.259 4.614 ( 6.630 6.630 4.360) 10.341 4.713 ( 2.794 2.794 0.850) 4.042 4.832 ( 2.005 2.005 -2.864) 4.030 4.949 ( -2.387 -2.387 0.202) 3.382 5.107 ( -1.278 -1.278 -1.131) 2.132 8.387 ( -1.132 -1.132 0.262) 1.622 10.091 ( -27.953 -27.953 -0.144) 39.531 10.333 ( 0.914 0.914 -0.260) 1.318 11.249 ( -16.726 -16.726 0.871) 23.670 13.491 ( 17.808 17.808 -7.081) 26.160 14.096 ( 5.405 5.405 -1.635) 7.817 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 4.760 5.884 1.040) 7.640 2.575 ( 0.679 3.289 -4.812) 5.868 2.879 ( 9.513 4.308 1.834) 10.603 3.522 ( -9.464 4.994 0.940) 10.742 3.751 ( 4.685 -4.039 -0.402) 6.198 4.032 ( -3.535 -1.402 2.046) 4.319 4.245 ( 8.656 9.142 -1.148) 12.642 4.674 ( -3.473 4.168 3.229) 6.314 4.786 ( 7.197 1.060 0.803) 7.318 4.863 ( 2.258 2.685 -1.823) 3.954 4.939 ( 0.563 -3.095 -1.989) 3.722 5.098 ( -0.606 0.191 0.506) 0.813 8.470 ( 9.373 -11.240 0.162) 14.636 9.573 ( -25.760 -27.446 -0.024) 37.641 10.381 ( 4.254 -0.448 -0.132) 4.280 10.944 ( -14.695 -10.126 0.444) 17.852 13.784 ( 12.831 16.825 -6.401) 22.106 14.151 ( 0.406 9.178 -2.813) 9.608 ======================= Grid point 565 (109/112) ======================= q-point: ( 0.46 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 2.882 5.437 -0.771) 6.201 2.573 ( -0.975 4.659 -2.818) 5.531 3.077 ( 11.123 1.861 1.402) 11.365 3.303 ( -12.152 1.704 1.478) 12.360 3.851 ( 5.344 -1.424 -0.226) 5.535 3.950 ( -4.830 -1.192 0.838) 5.045 4.411 ( 8.420 7.926 0.072) 11.564 4.562 ( -7.149 5.791 1.125) 9.268 4.894 ( 2.427 -2.341 -0.038) 3.372 4.907 ( 1.244 -0.201 -1.152) 1.708 4.976 ( 4.319 0.436 -0.628) 4.386 5.061 ( -3.398 1.214 0.908) 3.721 8.728 ( 16.999 -19.232 0.094) 25.668 9.109 ( -22.234 -24.610 0.050) 33.166 10.499 ( 8.045 -2.378 0.030) 8.390 10.690 ( -11.668 -5.417 0.206) 12.866 13.989 ( 8.557 15.029 -5.399) 18.117 14.113 ( -4.289 12.412 -4.138) 13.769 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 4.939 4.939 -0.048) 6.985 2.640 ( 3.038 3.038 -2.911) 5.190 2.960 ( 4.688 4.688 1.179) 6.734 3.473 ( -8.925 -8.925 2.185) 12.810 3.752 ( 3.669 3.669 -1.285) 5.346 3.988 ( -3.106 -3.106 1.266) 4.572 4.410 ( 7.880 7.880 -0.285) 11.147 4.709 ( -1.195 -1.195 -0.107) 1.694 4.814 ( 2.610 2.610 5.758) 6.840 4.901 ( -0.750 -0.750 -1.919) 2.192 4.934 ( 4.184 4.184 -4.522) 7.447 5.111 ( 0.444 0.444 1.027) 1.204 8.360 ( -0.360 -0.360 0.197) 0.546 9.086 ( -22.908 -22.908 0.114) 32.397 10.397 ( 2.226 2.226 0.326) 3.165 10.756 ( -9.306 -9.306 0.724) 13.181 14.054 ( 11.312 11.312 -6.166) 17.145 14.275 ( 3.733 3.733 -3.755) 6.478 ======================= Grid point 578 (111/112) ======================= q-point: ( 0.46 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 2.912 5.679 -0.913) 6.447 2.674 ( 0.149 5.528 -1.572) 5.749 3.081 ( 8.240 -0.906 0.904) 8.338 3.270 ( -10.917 -4.669 1.404) 11.956 3.834 ( 4.435 -0.205 -0.410) 4.458 3.917 ( -4.141 -2.116 0.414) 4.668 4.547 ( 6.313 6.041 0.222) 8.740 4.650 ( -4.409 3.235 0.320) 5.478 4.861 ( 1.907 -1.025 2.026) 2.965 4.887 ( -0.874 -1.129 -0.604) 1.550 5.025 ( 4.681 3.539 -1.713) 6.113 5.095 ( -2.283 1.816 0.181) 2.922 8.448 ( 9.170 -9.828 0.212) 13.443 8.701 ( -16.876 -17.559 0.194) 24.355 10.468 ( 5.131 -0.748 0.693) 5.232 10.592 ( -7.612 -4.620 0.838) 8.944 14.223 ( 6.303 9.295 -5.594) 12.546 14.297 ( -1.411 6.729 -4.741) 8.351 ======================= Grid point 591 (112/112) ======================= q-point: ( 0.46 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 3.730 3.730 -0.767) 5.331 2.760 ( 2.318 2.318 -0.652) 3.343 3.075 ( 1.424 1.424 0.291) 2.035 3.155 ( -6.204 -6.204 0.663) 8.799 3.844 ( 1.175 1.175 -0.221) 1.676 3.875 ( -2.033 -2.033 0.062) 2.875 4.640 ( 3.622 3.622 -0.255) 5.128 4.680 ( -0.306 -0.306 -0.660) 0.789 4.854 ( 0.285 0.285 2.764) 2.793 4.868 ( -0.922 -0.922 1.302) 1.842 5.088 ( 2.573 2.573 -1.578) 3.966 5.115 ( -0.095 -0.095 -0.840) 0.850 8.352 ( -0.082 -0.082 0.282) 0.305 8.442 ( -9.225 -9.225 0.280) 13.050 10.473 ( 1.257 1.257 1.127) 2.105 10.516 ( -3.171 -3.171 1.184) 4.639 14.349 ( 3.910 3.910 -5.545) 7.831 14.374 ( 1.327 1.327 -5.243) 5.569 =================== 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 3/21294 10.0 3589.670 3589.670 3639.974 -0.000 -0.000 0.000 3/21294 20.0 959.588 959.588 673.913 -0.000 -0.000 0.000 3/21294 30.0 285.331 285.331 183.041 -0.000 -0.000 0.000 3/21294 40.0 137.930 137.930 85.132 -0.000 -0.000 0.000 3/21294 50.0 88.199 88.199 53.111 -0.000 -0.000 0.000 3/21294 60.0 64.943 64.943 38.558 -0.000 -0.000 0.000 3/21294 70.0 51.608 51.608 30.418 -0.000 -0.000 0.000 3/21294 80.0 42.912 42.912 25.204 -0.000 -0.000 0.000 3/21294 90.0 36.754 36.754 21.553 -0.000 -0.000 0.000 3/21294 100.0 32.150 32.150 18.839 -0.000 -0.000 0.000 3/21294 110.0 28.578 28.578 16.736 -0.000 -0.000 0.000 3/21294 120.0 25.729 25.729 15.058 -0.000 -0.000 0.000 3/21294 130.0 23.406 23.406 13.688 -0.000 -0.000 0.000 3/21294 140.0 21.479 21.479 12.549 -0.000 -0.000 0.000 3/21294 150.0 19.855 19.855 11.588 -0.000 -0.000 0.000 3/21294 160.0 18.469 18.469 10.767 -0.000 -0.000 0.000 3/21294 170.0 17.271 17.271 10.057 -0.000 -0.000 0.000 3/21294 180.0 16.227 16.227 9.438 -0.000 -0.000 0.000 3/21294 190.0 15.307 15.307 8.892 -0.000 -0.000 0.000 3/21294 200.0 14.491 14.491 8.409 -0.000 -0.000 0.000 3/21294 210.0 13.761 13.761 7.977 -0.000 -0.000 0.000 3/21294 220.0 13.105 13.105 7.588 -0.000 -0.000 0.000 3/21294 230.0 12.511 12.511 7.238 -0.000 -0.000 0.000 3/21294 240.0 11.971 11.971 6.919 -0.000 -0.000 0.000 3/21294 250.0 11.478 11.478 6.628 -0.000 -0.000 0.000 3/21294 260.0 11.025 11.025 6.361 -0.000 -0.000 0.000 3/21294 270.0 10.608 10.608 6.116 -0.000 -0.000 0.000 3/21294 280.0 10.223 10.223 5.890 -0.000 -0.000 0.000 3/21294 290.0 9.865 9.865 5.680 -0.000 -0.000 0.000 3/21294 300.0 9.532 9.532 5.485 -0.000 -0.000 0.000 3/21294 310.0 9.222 9.222 5.304 -0.000 -0.000 0.000 3/21294 320.0 8.932 8.932 5.134 -0.000 -0.000 0.000 3/21294 330.0 8.660 8.660 4.975 -0.000 -0.000 0.000 3/21294 340.0 8.405 8.405 4.826 -0.000 -0.000 0.000 3/21294 350.0 8.164 8.164 4.686 -0.000 -0.000 0.000 3/21294 360.0 7.938 7.938 4.554 -0.000 -0.000 0.000 3/21294 370.0 7.724 7.724 4.430 -0.000 -0.000 0.000 3/21294 380.0 7.521 7.521 4.312 -0.000 -0.000 0.000 3/21294 390.0 7.329 7.329 4.201 -0.000 -0.000 0.000 3/21294 400.0 7.147 7.147 4.095 -0.000 -0.000 0.000 3/21294 410.0 6.973 6.973 3.994 -0.000 -0.000 0.000 3/21294 420.0 6.808 6.808 3.899 -0.000 -0.000 0.000 3/21294 430.0 6.651 6.651 3.808 -0.000 -0.000 0.000 3/21294 440.0 6.501 6.501 3.721 -0.000 -0.000 0.000 3/21294 450.0 6.358 6.358 3.638 -0.000 -0.000 0.000 3/21294 460.0 6.221 6.221 3.559 -0.000 -0.000 0.000 3/21294 470.0 6.090 6.090 3.483 -0.000 -0.000 0.000 3/21294 480.0 5.964 5.964 3.411 -0.000 -0.000 0.000 3/21294 490.0 5.844 5.844 3.341 -0.000 -0.000 0.000 3/21294 500.0 5.728 5.728 3.275 -0.000 -0.000 0.000 3/21294 510.0 5.617 5.617 3.210 -0.000 -0.000 0.000 3/21294 520.0 5.510 5.510 3.149 -0.000 -0.000 0.000 3/21294 530.0 5.407 5.407 3.090 -0.000 -0.000 0.000 3/21294 540.0 5.308 5.308 3.033 -0.000 -0.000 0.000 3/21294 550.0 5.213 5.213 2.978 -0.000 -0.000 0.000 3/21294 560.0 5.121 5.121 2.925 -0.000 -0.000 0.000 3/21294 570.0 5.032 5.032 2.874 -0.000 -0.000 0.000 3/21294 580.0 4.947 4.947 2.825 -0.000 -0.000 0.000 3/21294 590.0 4.864 4.864 2.777 -0.000 -0.000 0.000 3/21294 600.0 4.784 4.784 2.731 -0.000 -0.000 0.000 3/21294 610.0 4.706 4.706 2.687 -0.000 -0.000 0.000 3/21294 620.0 4.631 4.631 2.643 -0.000 -0.000 0.000 3/21294 630.0 4.559 4.559 2.602 -0.000 -0.000 0.000 3/21294 640.0 4.488 4.488 2.561 -0.000 -0.000 0.000 3/21294 650.0 4.420 4.420 2.522 -0.000 -0.000 0.000 3/21294 660.0 4.354 4.354 2.484 -0.000 -0.000 0.000 3/21294 670.0 4.290 4.290 2.448 -0.000 -0.000 0.000 3/21294 680.0 4.228 4.228 2.412 -0.000 -0.000 0.000 3/21294 690.0 4.167 4.167 2.377 -0.000 -0.000 0.000 3/21294 700.0 4.109 4.109 2.344 -0.000 -0.000 0.000 3/21294 710.0 4.051 4.051 2.311 -0.000 -0.000 0.000 3/21294 720.0 3.996 3.996 2.279 -0.000 -0.000 0.000 3/21294 730.0 3.942 3.942 2.248 -0.000 -0.000 0.000 3/21294 740.0 3.889 3.889 2.218 -0.000 -0.000 0.000 3/21294 750.0 3.838 3.838 2.189 -0.000 -0.000 0.000 3/21294 760.0 3.788 3.788 2.160 -0.000 -0.000 0.000 3/21294 770.0 3.740 3.740 2.132 -0.000 -0.000 0.000 3/21294 780.0 3.692 3.692 2.105 -0.000 -0.000 0.000 3/21294 790.0 3.646 3.646 2.079 -0.000 -0.000 0.000 3/21294 800.0 3.601 3.601 2.053 -0.000 -0.000 0.000 3/21294 810.0 3.557 3.557 2.028 -0.000 -0.000 0.000 3/21294 820.0 3.515 3.515 2.003 -0.000 -0.000 0.000 3/21294 830.0 3.473 3.473 1.979 -0.000 -0.000 0.000 3/21294 840.0 3.432 3.432 1.956 -0.000 -0.000 0.000 3/21294 850.0 3.392 3.392 1.933 -0.000 -0.000 0.000 3/21294 860.0 3.353 3.353 1.911 -0.000 -0.000 0.000 3/21294 870.0 3.315 3.315 1.889 -0.000 -0.000 0.000 3/21294 880.0 3.278 3.278 1.868 -0.000 -0.000 0.000 3/21294 890.0 3.242 3.242 1.847 -0.000 -0.000 0.000 3/21294 900.0 3.206 3.206 1.827 -0.000 -0.000 0.000 3/21294 910.0 3.171 3.171 1.807 -0.000 -0.000 0.000 3/21294 920.0 3.137 3.137 1.788 -0.000 -0.000 0.000 3/21294 930.0 3.104 3.104 1.769 -0.000 -0.000 0.000 3/21294 940.0 3.071 3.071 1.750 -0.000 -0.000 0.000 3/21294 950.0 3.039 3.039 1.732 -0.000 -0.000 0.000 3/21294 960.0 3.008 3.008 1.714 -0.000 -0.000 0.000 3/21294 970.0 2.978 2.978 1.696 -0.000 -0.000 0.000 3/21294 980.0 2.948 2.948 1.679 -0.000 -0.000 0.000 3/21294 990.0 2.918 2.918 1.662 -0.000 -0.000 0.000 3/21294 1000.0 2.889 2.889 1.646 -0.000 -0.000 0.000 3/21294 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:39:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|