----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:38:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.809629660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.809629660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.419534380000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 *5 Y 0.00000000000000 0.50000000000000 0.71139322055792 88.906 6 Y 0.50000000000000 0.00000000000000 0.28860677944208 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.809629660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.809629660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.419534380000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 *3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 4 *5 Y 0.00000000000000 0.50000000000000 0.71139322055792 88.906 > 5 6 Y 0.50000000000000 0.00000000000000 0.28860677944208 88.906 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.428888980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.428888980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.839068760000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 2 *37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 3 38 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 3 39 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 3 40 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 3 41 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 3 42 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 3 43 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 3 44 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 3 45 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 3 46 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 3 47 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 3 48 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 3 49 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 3 50 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 3 51 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 3 52 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 3 53 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 3 54 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 3 55 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 4 56 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 4 57 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 4 58 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 4 59 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 4 60 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 4 61 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 4 62 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 4 63 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 4 64 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 4 65 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 4 66 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 4 67 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 4 68 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 4 69 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 4 70 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 4 71 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 4 72 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 4 *73 Y 0.00000000000000 0.16666666666667 0.35569661027896 88.906 > 5 74 Y 0.33333333333333 0.16666666666667 0.35569661027896 88.906 > 5 75 Y 0.66666666666667 0.16666666666667 0.35569661027896 88.906 > 5 76 Y 0.00000000000000 0.50000000000000 0.35569661027896 88.906 > 5 77 Y 0.33333333333333 0.50000000000000 0.35569661027896 88.906 > 5 78 Y 0.66666666666667 0.50000000000000 0.35569661027896 88.906 > 5 79 Y 0.00000000000000 0.83333333333333 0.35569661027896 88.906 > 5 80 Y 0.33333333333333 0.83333333333333 0.35569661027896 88.906 > 5 81 Y 0.66666666666667 0.83333333333333 0.35569661027896 88.906 > 5 82 Y 0.00000000000000 0.16666666666667 0.85569661027896 88.906 > 5 83 Y 0.33333333333333 0.16666666666667 0.85569661027896 88.906 > 5 84 Y 0.66666666666667 0.16666666666667 0.85569661027896 88.906 > 5 85 Y 0.00000000000000 0.50000000000000 0.85569661027896 88.906 > 5 86 Y 0.33333333333333 0.50000000000000 0.85569661027896 88.906 > 5 87 Y 0.66666666666667 0.50000000000000 0.85569661027896 88.906 > 5 88 Y 0.00000000000000 0.83333333333333 0.85569661027896 88.906 > 5 89 Y 0.33333333333333 0.83333333333333 0.85569661027896 88.906 > 5 90 Y 0.66666666666667 0.83333333333333 0.85569661027896 88.906 > 5 91 Y 0.16666666666667 0.00000000000000 0.14430338972104 88.906 > 6 92 Y 0.50000000000000 0.00000000000000 0.14430338972104 88.906 > 6 93 Y 0.83333333333333 0.00000000000000 0.14430338972104 88.906 > 6 94 Y 0.16666666666667 0.33333333333333 0.14430338972104 88.906 > 6 95 Y 0.50000000000000 0.33333333333333 0.14430338972104 88.906 > 6 96 Y 0.83333333333333 0.33333333333333 0.14430338972104 88.906 > 6 97 Y 0.16666666666667 0.66666666666667 0.14430338972104 88.906 > 6 98 Y 0.50000000000000 0.66666666666667 0.14430338972104 88.906 > 6 99 Y 0.83333333333333 0.66666666666667 0.14430338972104 88.906 > 6 100 Y 0.16666666666667 0.00000000000000 0.64430338972104 88.906 > 6 101 Y 0.50000000000000 0.00000000000000 0.64430338972104 88.906 > 6 102 Y 0.83333333333333 0.00000000000000 0.64430338972104 88.906 > 6 103 Y 0.16666666666667 0.33333333333333 0.64430338972104 88.906 > 6 104 Y 0.50000000000000 0.33333333333333 0.64430338972104 88.906 > 6 105 Y 0.83333333333333 0.33333333333333 0.64430338972104 88.906 > 6 106 Y 0.16666666666667 0.66666666666667 0.64430338972104 88.906 > 6 107 Y 0.50000000000000 0.66666666666667 0.64430338972104 88.906 > 6 108 Y 0.83333333333333 0.66666666666667 0.64430338972104 88.906 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6106966 0.0000000 0.0000000 0.0000000 3.6106966 0.0000000 0.0000000 0.0000000 3.1245681 -------------------------- Born effective charges -------------------------- 1 O -2.6499641 0.0000000 0.0000000 0.0000000 -2.6499641 0.0000000 0.0000000 0.0000000 -1.6296002 2 O -2.6499641 0.0000000 0.0000000 0.0000000 -2.6499641 0.0000000 0.0000000 0.0000000 -1.6296002 3 F -1.2544808 0.0000000 0.0000000 0.0000000 -1.2544808 0.0000000 0.0000000 0.0000000 -1.6368491 4 F -1.2544808 0.0000000 0.0000000 0.0000000 -1.2544808 0.0000000 0.0000000 0.0000000 -1.6368491 5 Y 3.9044449 0.0000000 0.0000000 0.0000000 3.9044449 0.0000000 0.0000000 0.0000000 3.2664493 6 Y 3.9044449 0.0000000 0.0000000 0.0000000 3.9044449 0.0000000 0.0000000 0.0000000 3.2664493 ---------------------------------------------------------------------------- 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: 252 Number of blocks in projector: 258 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: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (252, 246), data: False |-- (24, 24), data: True |-- (60, 57), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.181 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.188 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 252 Number of blocks in projector: 258 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: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (252, 246), data: False |-- (24, 24), data: True |-- (60, 57), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:38:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.809629660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.809629660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.419534380000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 5 Y 0.00000000000000 0.50000000000000 0.71139322055792 88.906 6 Y 0.50000000000000 0.00000000000000 0.28860677944208 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.428888980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.428888980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.839068760000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 19 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 37 38 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 37 39 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 37 40 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 37 41 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 37 42 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 37 43 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 37 44 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 37 45 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 37 46 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 37 47 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 37 48 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 37 49 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 37 50 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 37 51 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 37 52 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 37 53 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 37 54 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 37 55 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 55 56 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 55 57 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 55 58 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 55 59 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 55 60 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 55 61 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 55 62 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 55 63 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 55 64 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 55 65 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 55 66 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 55 67 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 55 68 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 55 69 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 55 70 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 55 71 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 55 72 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 55 73 Y 0.00000000000000 0.16666666666667 0.35569661027896 88.906 > 73 74 Y 0.33333333333333 0.16666666666667 0.35569661027896 88.906 > 73 75 Y 0.66666666666667 0.16666666666667 0.35569661027896 88.906 > 73 76 Y 0.00000000000000 0.50000000000000 0.35569661027896 88.906 > 73 77 Y 0.33333333333333 0.50000000000000 0.35569661027896 88.906 > 73 78 Y 0.66666666666667 0.50000000000000 0.35569661027896 88.906 > 73 79 Y 0.00000000000000 0.83333333333333 0.35569661027896 88.906 > 73 80 Y 0.33333333333333 0.83333333333333 0.35569661027896 88.906 > 73 81 Y 0.66666666666667 0.83333333333333 0.35569661027896 88.906 > 73 82 Y 0.00000000000000 0.16666666666667 0.85569661027896 88.906 > 73 83 Y 0.33333333333333 0.16666666666667 0.85569661027896 88.906 > 73 84 Y 0.66666666666667 0.16666666666667 0.85569661027896 88.906 > 73 85 Y 0.00000000000000 0.50000000000000 0.85569661027896 88.906 > 73 86 Y 0.33333333333333 0.50000000000000 0.85569661027896 88.906 > 73 87 Y 0.66666666666667 0.50000000000000 0.85569661027896 88.906 > 73 88 Y 0.00000000000000 0.83333333333333 0.85569661027896 88.906 > 73 89 Y 0.33333333333333 0.83333333333333 0.85569661027896 88.906 > 73 90 Y 0.66666666666667 0.83333333333333 0.85569661027896 88.906 > 73 91 Y 0.16666666666667 0.00000000000000 0.14430338972104 88.906 > 91 92 Y 0.50000000000000 0.00000000000000 0.14430338972104 88.906 > 91 93 Y 0.83333333333333 0.00000000000000 0.14430338972104 88.906 > 91 94 Y 0.16666666666667 0.33333333333333 0.14430338972104 88.906 > 91 95 Y 0.50000000000000 0.33333333333333 0.14430338972104 88.906 > 91 96 Y 0.83333333333333 0.33333333333333 0.14430338972104 88.906 > 91 97 Y 0.16666666666667 0.66666666666667 0.14430338972104 88.906 > 91 98 Y 0.50000000000000 0.66666666666667 0.14430338972104 88.906 > 91 99 Y 0.83333333333333 0.66666666666667 0.14430338972104 88.906 > 91 100 Y 0.16666666666667 0.00000000000000 0.64430338972104 88.906 > 91 101 Y 0.50000000000000 0.00000000000000 0.64430338972104 88.906 > 91 102 Y 0.83333333333333 0.00000000000000 0.64430338972104 88.906 > 91 103 Y 0.16666666666667 0.33333333333333 0.64430338972104 88.906 > 91 104 Y 0.50000000000000 0.33333333333333 0.64430338972104 88.906 > 91 105 Y 0.83333333333333 0.33333333333333 0.64430338972104 88.906 > 91 106 Y 0.16666666666667 0.66666666666667 0.64430338972104 88.906 > 91 107 Y 0.50000000000000 0.66666666666667 0.64430338972104 88.906 > 91 108 Y 0.83333333333333 0.66666666666667 0.64430338972104 88.906 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6106966 0.0000000 0.0000000 0.0000000 3.6106966 0.0000000 0.0000000 0.0000000 3.1245681 -------------------------- Born effective charges -------------------------- 1 O -2.6499641 0.0000000 0.0000000 0.0000000 -2.6499641 0.0000000 0.0000000 0.0000000 -1.6296002 2 O -2.6499641 0.0000000 0.0000000 0.0000000 -2.6499641 0.0000000 0.0000000 0.0000000 -1.6296002 3 F -1.2544808 0.0000000 0.0000000 0.0000000 -1.2544808 0.0000000 0.0000000 0.0000000 -1.6368491 4 F -1.2544808 0.0000000 0.0000000 0.0000000 -1.2544808 0.0000000 0.0000000 0.0000000 -1.6368491 5 Y 3.9044449 0.0000000 0.0000000 0.0000000 3.9044449 0.0000000 0.0000000 0.0000000 3.2664493 6 Y 3.9044449 0.0000000 0.0000000 0.0000000 3.9044449 0.0000000 0.0000000 0.0000000 3.2664493 ---------------------------------------------------------------------------- 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: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:38:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.809629660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.809629660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.419534380000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 5 Y 0.00000000000000 0.50000000000000 0.71139322055792 88.906 6 Y 0.50000000000000 0.00000000000000 0.28860677944208 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.428888980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.428888980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.839068760000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 19 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 37 38 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 37 39 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 37 40 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 37 41 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 37 42 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 37 43 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 37 44 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 37 45 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 37 46 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 37 47 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 37 48 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 37 49 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 37 50 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 37 51 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 37 52 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 37 53 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 37 54 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 37 55 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 55 56 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 55 57 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 55 58 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 55 59 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 55 60 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 55 61 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 55 62 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 55 63 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 55 64 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 55 65 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 55 66 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 55 67 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 55 68 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 55 69 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 55 70 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 55 71 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 55 72 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 55 73 Y 0.00000000000000 0.16666666666667 0.35569661027896 88.906 > 73 74 Y 0.33333333333333 0.16666666666667 0.35569661027896 88.906 > 73 75 Y 0.66666666666667 0.16666666666667 0.35569661027896 88.906 > 73 76 Y 0.00000000000000 0.50000000000000 0.35569661027896 88.906 > 73 77 Y 0.33333333333333 0.50000000000000 0.35569661027896 88.906 > 73 78 Y 0.66666666666667 0.50000000000000 0.35569661027896 88.906 > 73 79 Y 0.00000000000000 0.83333333333333 0.35569661027896 88.906 > 73 80 Y 0.33333333333333 0.83333333333333 0.35569661027896 88.906 > 73 81 Y 0.66666666666667 0.83333333333333 0.35569661027896 88.906 > 73 82 Y 0.00000000000000 0.16666666666667 0.85569661027896 88.906 > 73 83 Y 0.33333333333333 0.16666666666667 0.85569661027896 88.906 > 73 84 Y 0.66666666666667 0.16666666666667 0.85569661027896 88.906 > 73 85 Y 0.00000000000000 0.50000000000000 0.85569661027896 88.906 > 73 86 Y 0.33333333333333 0.50000000000000 0.85569661027896 88.906 > 73 87 Y 0.66666666666667 0.50000000000000 0.85569661027896 88.906 > 73 88 Y 0.00000000000000 0.83333333333333 0.85569661027896 88.906 > 73 89 Y 0.33333333333333 0.83333333333333 0.85569661027896 88.906 > 73 90 Y 0.66666666666667 0.83333333333333 0.85569661027896 88.906 > 73 91 Y 0.16666666666667 0.00000000000000 0.14430338972104 88.906 > 91 92 Y 0.50000000000000 0.00000000000000 0.14430338972104 88.906 > 91 93 Y 0.83333333333333 0.00000000000000 0.14430338972104 88.906 > 91 94 Y 0.16666666666667 0.33333333333333 0.14430338972104 88.906 > 91 95 Y 0.50000000000000 0.33333333333333 0.14430338972104 88.906 > 91 96 Y 0.83333333333333 0.33333333333333 0.14430338972104 88.906 > 91 97 Y 0.16666666666667 0.66666666666667 0.14430338972104 88.906 > 91 98 Y 0.50000000000000 0.66666666666667 0.14430338972104 88.906 > 91 99 Y 0.83333333333333 0.66666666666667 0.14430338972104 88.906 > 91 100 Y 0.16666666666667 0.00000000000000 0.64430338972104 88.906 > 91 101 Y 0.50000000000000 0.00000000000000 0.64430338972104 88.906 > 91 102 Y 0.83333333333333 0.00000000000000 0.64430338972104 88.906 > 91 103 Y 0.16666666666667 0.33333333333333 0.64430338972104 88.906 > 91 104 Y 0.50000000000000 0.33333333333333 0.64430338972104 88.906 > 91 105 Y 0.83333333333333 0.33333333333333 0.64430338972104 88.906 > 91 106 Y 0.16666666666667 0.66666666666667 0.64430338972104 88.906 > 91 107 Y 0.50000000000000 0.66666666666667 0.64430338972104 88.906 > 91 108 Y 0.83333333333333 0.66666666666667 0.64430338972104 88.906 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6106966 0.0000000 0.0000000 0.0000000 3.6106966 0.0000000 0.0000000 0.0000000 3.1245681 -------------------------- Born effective charges -------------------------- 1 O -2.6499641 0.0000000 0.0000000 0.0000000 -2.6499641 0.0000000 0.0000000 0.0000000 -1.6296002 2 O -2.6499641 0.0000000 0.0000000 0.0000000 -2.6499641 0.0000000 0.0000000 0.0000000 -1.6296002 3 F -1.2544808 0.0000000 0.0000000 0.0000000 -1.2544808 0.0000000 0.0000000 0.0000000 -1.6368491 4 F -1.2544808 0.0000000 0.0000000 0.0000000 -1.2544808 0.0000000 0.0000000 0.0000000 -1.6368491 5 Y 3.9044449 0.0000000 0.0000000 0.0000000 3.9044449 0.0000000 0.0000000 0.0000000 3.2664493 6 Y 3.9044449 0.0000000 0.0000000 0.0000000 3.9044449 0.0000000 0.0000000 0.0000000 3.2664493 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 9 ] 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: 0.97, Number of G-points: 319, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 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 3.990 ( 0.000 -0.000 0.000) 0.000 3.990 ( -0.000 0.000 0.000) 0.000 4.790 ( -0.000 0.000 -0.000) 0.000 4.790 ( 0.000 0.000 -0.000) 0.000 4.893 ( -0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 -0.000) 0.000 8.656 ( 0.000 0.000 0.000) 0.000 9.042 ( -0.000 0.000 0.000) 0.000 9.042 ( 0.000 0.000 0.000) 0.000 10.913 ( 0.000 0.000 -0.000) 0.000 10.913 ( 0.000 0.000 0.000) 0.000 12.604 ( 0.000 -0.000 0.000) 0.000 16.068 ( -0.000 0.000 0.000) 0.000 16.068 ( -0.000 0.000 0.000) 0.000 16.247 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 26.394 0.000 0.000) 26.394 0.932 ( 45.026 0.000 0.000) 45.026 1.243 ( 60.021 0.000 0.000) 60.021 4.101 ( 10.868 0.000 0.000) 10.868 4.772 ( -1.762 0.000 0.000) 1.762 4.972 ( 7.748 0.000 0.000) 7.748 4.976 ( 17.635 0.000 0.000) 17.635 5.318 ( 8.560 0.000 0.000) 8.560 7.862 ( -2.391 0.000 0.000) 2.391 8.577 ( -7.686 0.000 0.000) 7.686 8.991 ( -5.038 0.000 0.000) 5.038 9.029 ( -1.313 0.000 0.000) 1.313 11.007 ( 9.283 0.000 0.000) 9.283 12.611 ( 0.707 0.000 0.000) 0.707 15.849 ( -15.957 0.000 0.000) 15.957 16.011 ( -5.627 0.000 0.000) 5.627 16.381 ( 7.590 0.000 0.000) 7.590 17.943 ( -4.386 0.000 0.000) 4.386 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 29.301 0.000 0.000) 29.301 1.797 ( 40.139 0.000 0.000) 40.139 2.390 ( 52.701 0.000 0.000) 52.701 4.416 ( 19.887 0.000 0.000) 19.887 4.719 ( -3.470 0.000 0.000) 3.470 5.195 ( 13.876 0.000 0.000) 13.876 5.449 ( 27.634 0.000 0.000) 27.634 5.580 ( 17.533 0.000 0.000) 17.533 7.792 ( -4.468 0.000 0.000) 4.468 8.355 ( -13.976 0.000 0.000) 13.976 8.839 ( -10.011 0.000 0.000) 10.011 8.986 ( -3.064 0.000 0.000) 3.064 11.283 ( 17.832 0.000 0.000) 17.832 12.637 ( 1.987 0.000 0.000) 1.987 15.479 ( -20.358 0.000 0.000) 20.358 15.842 ( -11.146 0.000 0.000) 11.146 16.505 ( 4.654 0.000 0.000) 4.654 17.812 ( -8.399 0.000 0.000) 8.399 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 31.336 0.000 0.000) 31.336 2.538 ( 33.014 0.000 0.000) 33.014 3.334 ( 39.853 0.000 0.000) 39.853 4.632 ( -5.118 0.000 0.000) 5.118 4.887 ( 26.372 0.000 0.000) 26.372 5.507 ( 16.372 0.000 0.000) 16.372 6.029 ( 28.457 0.000 0.000) 28.457 6.033 ( 27.199 0.000 0.000) 27.199 7.684 ( -6.168 0.000 0.000) 6.168 8.033 ( -17.134 0.000 0.000) 17.134 8.587 ( -14.847 0.000 0.000) 14.847 8.902 ( -5.335 0.000 0.000) 5.335 11.717 ( 24.820 0.000 0.000) 24.820 12.698 ( 4.214 0.000 0.000) 4.214 15.037 ( -23.129 0.000 0.000) 23.129 15.563 ( -16.444 0.000 0.000) 16.444 16.573 ( 2.254 0.000 0.000) 2.254 17.609 ( -11.503 0.000 0.000) 11.503 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 32.114 0.000 0.000) 32.114 3.127 ( 25.422 0.000 0.000) 25.422 3.967 ( 22.098 0.000 0.000) 22.098 4.512 ( -6.780 0.000 0.000) 6.780 5.463 ( 30.144 0.000 0.000) 30.144 5.844 ( 17.053 0.000 0.000) 17.053 6.546 ( 21.591 0.000 0.000) 21.591 6.649 ( 32.531 0.000 0.000) 32.531 7.544 ( -7.569 0.000 0.000) 7.569 7.699 ( -14.907 0.000 0.000) 14.907 8.241 ( -19.450 0.000 0.000) 19.450 8.769 ( -7.862 0.000 0.000) 7.862 12.270 ( 29.525 0.000 0.000) 29.525 12.814 ( 7.469 0.000 0.000) 7.469 14.558 ( -24.014 0.000 0.000) 24.014 15.180 ( -21.379 0.000 0.000) 21.379 16.606 ( 1.318 0.000 0.000) 1.318 17.359 ( -13.014 0.000 0.000) 13.014 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 31.207 0.000 0.000) 31.207 3.573 ( 19.010 0.000 0.000) 19.010 4.202 ( 1.025 0.000 0.000) 1.025 4.357 ( -8.640 0.000 0.000) 8.640 6.086 ( 31.192 0.000 0.000) 31.192 6.200 ( 18.129 0.000 0.000) 18.129 6.860 ( 8.390 0.000 0.000) 8.390 7.248 ( 19.254 0.000 0.000) 19.254 7.388 ( -7.251 0.000 0.000) 7.251 7.512 ( 3.246 0.000 0.000) 3.246 7.804 ( -23.683 0.000 0.000) 23.683 8.581 ( -10.885 0.000 0.000) 10.885 12.892 ( 31.645 0.000 0.000) 31.645 13.005 ( 11.539 0.000 0.000) 11.539 14.081 ( -22.866 0.000 0.000) 22.866 14.703 ( -25.747 0.000 0.000) 25.747 16.641 ( 2.490 0.000 0.000) 2.490 17.099 ( -12.356 0.000 0.000) 12.356 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.570 ( 27.118 0.000 0.000) 27.118 3.906 ( 14.300 0.000 0.000) 14.300 4.029 ( -17.015 0.000 0.000) 17.015 4.160 ( -11.005 0.000 0.000) 11.005 6.563 ( 17.152 0.000 0.000) 17.152 6.707 ( 30.015 0.000 0.000) 30.015 6.847 ( -9.235 0.000 0.000) 9.235 7.288 ( -27.324 0.000 0.000) 27.324 7.296 ( -1.535 0.000 0.000) 1.535 7.298 ( -1.428 0.000 0.000) 1.428 7.919 ( 23.141 0.000 0.000) 23.141 8.314 ( -16.024 0.000 0.000) 16.024 13.282 ( 15.937 0.000 0.000) 15.937 13.532 ( 31.381 0.000 0.000) 31.381 13.646 ( -19.966 0.000 0.000) 19.966 14.146 ( -29.232 0.000 0.000) 29.232 16.720 ( 5.669 0.000 0.000) 5.669 16.874 ( -9.553 0.000 0.000) 9.553 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 17.691 17.691 0.000) 25.019 0.713 ( 17.236 17.236 0.000) 24.375 2.068 ( 49.574 49.574 0.000) 70.108 3.871 ( -5.301 -5.301 0.000) 7.497 4.845 ( 2.515 2.515 0.000) 3.557 5.044 ( 6.978 6.978 0.000) 9.869 5.069 ( 13.175 13.175 0.000) 18.633 5.718 ( 22.262 22.262 0.000) 31.484 7.839 ( -2.220 -2.220 0.000) 3.139 8.500 ( -7.525 -7.525 0.000) 10.641 8.847 ( -9.648 -9.648 0.000) 13.645 9.106 ( 3.007 3.007 0.000) 4.253 10.825 ( -3.742 -3.742 0.000) 5.292 12.654 ( 1.644 1.644 0.000) 2.325 15.765 ( -10.832 -10.832 0.000) 15.319 15.822 ( -12.156 -12.156 0.000) 17.191 16.511 ( 8.906 8.906 0.000) 12.594 18.013 ( 1.250 1.250 0.000) 1.768 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 25.757 8.686 0.000) 27.182 1.395 ( 40.279 -16.660 0.000) 43.588 3.044 ( 45.145 43.979 0.000) 63.025 3.971 ( 13.634 -26.722 0.000) 29.999 4.827 ( -2.985 8.829 0.000) 9.320 5.254 ( 13.747 5.221 0.000) 14.706 5.502 ( 26.921 6.442 0.000) 27.681 6.127 ( 19.884 37.680 0.000) 42.604 7.773 ( -4.239 -1.793 0.000) 4.602 8.282 ( -13.649 -7.021 0.000) 15.349 8.616 ( -13.199 -15.408 0.000) 20.289 9.134 ( -0.278 8.047 0.000) 8.051 10.956 ( 14.722 -22.837 0.000) 27.171 12.674 ( 0.933 1.584 0.000) 1.838 15.403 ( -21.228 -7.821 0.000) 22.623 15.603 ( -12.713 -19.294 0.000) 23.106 16.674 ( 6.852 12.705 0.000) 14.435 17.953 ( -6.375 9.846 0.000) 11.729 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 29.391 3.744 0.000) 29.629 2.184 ( 36.584 -20.516 0.000) 41.944 3.811 ( 29.743 28.374 0.000) 41.107 4.401 ( 28.052 -26.321 0.000) 38.467 4.746 ( -4.887 10.031 0.000) 11.158 5.589 ( 19.147 4.675 0.000) 19.709 6.074 ( 28.052 4.795 0.000) 28.458 6.557 ( 23.005 38.891 0.000) 45.185 7.668 ( -6.220 -1.517 0.000) 6.402 7.970 ( -16.544 -6.071 0.000) 17.623 8.316 ( -16.302 -19.822 0.000) 25.665 9.093 ( -3.820 12.011 0.000) 12.604 11.358 ( 24.060 -29.714 0.000) 38.234 12.709 ( 2.917 -0.282 0.000) 2.931 14.946 ( -23.671 -9.872 0.000) 25.647 15.289 ( -18.318 -21.873 0.000) 28.530 16.785 ( 4.213 16.639 0.000) 17.164 17.780 ( -10.332 14.020 0.000) 17.416 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 30.438 0.472 0.000) 30.442 2.845 ( 28.533 -18.022 0.000) 33.748 4.286 ( 18.140 14.162 0.000) 23.013 4.634 ( -6.082 10.932 0.000) 12.510 4.985 ( 27.248 -21.905 0.000) 34.962 6.020 ( 23.379 7.699 0.000) 24.614 6.575 ( 20.139 2.790 0.000) 20.331 7.051 ( 25.091 31.481 0.000) 40.257 7.518 ( -8.778 -2.898 0.000) 9.244 7.656 ( -13.044 -3.517 0.000) 13.510 7.971 ( -17.378 -19.886 0.000) 26.409 8.979 ( -7.458 14.701 0.000) 16.485 11.898 ( 28.835 -32.465 0.000) 43.422 12.803 ( 6.583 -2.150 0.000) 6.925 14.461 ( -24.045 -10.965 0.000) 26.427 14.868 ( -23.260 -25.026 0.000) 34.166 16.851 ( 2.566 19.769 0.000) 19.935 17.551 ( -11.921 16.612 0.000) 20.447 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 28.359 -3.082 0.000) 28.526 3.326 ( 18.784 -15.415 0.000) 24.299 4.506 ( -6.329 13.117 0.000) 14.564 4.512 ( 3.186 19.054 0.000) 19.318 5.500 ( 25.131 -32.208 0.000) 40.852 6.511 ( 24.330 11.693 0.000) 26.994 6.803 ( -0.619 -8.161 0.000) 8.184 7.339 ( -6.604 -3.881 0.000) 7.659 7.349 ( -2.153 1.634 0.000) 2.703 7.641 ( -15.071 -9.672 0.000) 17.908 7.676 ( 21.305 20.652 0.000) 29.672 8.792 ( -11.186 16.123 0.000) 19.624 12.501 ( 30.459 -34.179 0.000) 45.782 12.982 ( 11.345 -3.605 0.000) 11.903 13.987 ( -22.632 -11.380 0.000) 25.332 14.358 ( -26.981 -27.760 0.000) 38.711 16.901 ( 2.781 21.560 0.000) 21.738 17.314 ( -11.178 18.780 0.000) 21.855 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( 18.334 -9.469 0.000) 20.635 3.573 ( 4.024 -14.969 0.000) 15.500 4.404 ( -2.544 18.718 0.000) 18.890 4.450 ( -6.124 23.185 0.000) 23.980 6.026 ( 26.591 -34.783 0.000) 43.783 6.534 ( -22.190 -27.565 0.000) 35.387 6.971 ( 20.692 10.675 0.000) 23.283 7.294 ( -0.030 1.473 0.000) 1.473 7.299 ( -1.001 0.524 0.000) 1.130 7.338 ( -15.886 3.509 0.000) 16.269 8.141 ( 21.694 19.165 0.000) 28.947 8.521 ( -15.895 17.034 0.000) 23.298 13.098 ( 27.012 -30.900 0.000) 41.042 13.279 ( 19.354 -9.018 0.000) 21.351 13.552 ( -20.591 -13.521 0.000) 24.633 13.792 ( -28.517 -26.997 0.000) 39.269 16.977 ( 5.072 21.775 0.000) 22.358 17.114 ( -8.457 20.651 0.000) 22.316 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 18.141 18.141 0.000) 25.655 1.431 ( 18.063 18.063 0.000) 25.544 3.600 ( -7.970 -7.970 0.000) 11.272 3.953 ( 43.186 43.186 0.000) 61.074 4.964 ( 3.043 3.043 0.000) 4.304 5.416 ( 10.980 10.980 0.000) 15.528 5.769 ( 20.215 20.215 0.000) 28.589 6.819 ( 29.588 29.588 0.000) 41.844 7.720 ( -3.498 -3.498 0.000) 4.947 8.082 ( -12.359 -12.359 0.000) 17.479 8.267 ( -18.837 -18.837 0.000) 26.640 9.261 ( 4.307 4.307 0.000) 6.091 10.651 ( -4.888 -4.888 0.000) 6.913 12.677 ( -0.682 -0.682 0.000) 0.964 15.092 ( -23.908 -23.908 0.000) 33.811 15.231 ( -15.558 -15.558 0.000) 22.002 16.927 ( 11.593 11.593 0.000) 16.395 18.084 ( 2.217 2.217 0.000) 3.136 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 24.354 11.105 0.000) 26.766 1.963 ( 31.852 0.488 0.000) 31.856 3.607 ( 8.291 -25.542 0.000) 26.854 4.751 ( 33.660 38.416 0.000) 51.077 4.959 ( -2.636 9.149 0.000) 9.521 5.707 ( 18.289 7.281 0.000) 19.685 6.245 ( 24.307 12.388 0.000) 27.282 7.318 ( 19.660 32.496 0.000) 37.980 7.624 ( -6.869 -2.897 0.000) 7.455 7.816 ( -12.237 -6.887 0.000) 14.042 7.877 ( -18.462 -22.851 0.000) 29.377 9.304 ( -0.060 8.496 0.000) 8.496 10.752 ( 13.560 -26.185 0.000) 29.488 12.673 ( 0.790 -2.787 0.000) 2.897 14.559 ( -27.721 -28.430 0.000) 39.708 14.880 ( -19.837 -17.219 0.000) 26.269 17.130 ( 8.431 16.339 0.000) 18.386 18.050 ( -4.937 10.777 0.000) 11.854 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 26.613 6.107 0.000) 27.305 2.598 ( 29.474 -4.914 0.000) 29.881 3.905 ( 20.406 -35.520 0.000) 40.964 4.885 ( -4.269 12.184 0.000) 12.910 5.230 ( 12.892 29.633 0.000) 32.316 6.167 ( 26.511 7.450 0.000) 27.538 6.620 ( 7.803 -1.506 0.000) 7.947 7.399 ( -11.336 -8.255 0.000) 14.023 7.446 ( -7.011 -2.350 0.000) 7.394 7.629 ( -6.468 -10.368 0.000) 12.220 7.832 ( 15.718 29.673 0.000) 33.578 9.257 ( -4.622 12.094 0.000) 12.947 11.139 ( 23.427 -39.118 0.000) 45.596 12.727 ( 4.808 -4.862 0.000) 6.838 13.991 ( -28.321 -34.888 0.000) 44.936 14.435 ( -23.850 -16.631 0.000) 29.076 17.270 ( 5.641 20.186 0.000) 20.959 17.911 ( -8.318 16.714 0.000) 18.670 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 24.014 2.083 0.000) 24.104 3.108 ( 20.195 -5.145 0.000) 20.840 4.388 ( 25.829 -34.172 0.000) 42.836 4.804 ( -3.217 14.636 0.000) 14.986 5.310 ( -2.498 15.691 0.000) 15.889 6.419 ( -23.557 -28.978 0.000) 37.345 6.696 ( 23.838 6.429 0.000) 24.690 7.337 ( 0.461 3.426 0.000) 3.457 7.344 ( -0.955 1.539 0.000) 1.811 7.547 ( -1.599 1.202 0.000) 2.000 8.200 ( 19.086 27.546 0.000) 33.512 9.118 ( -9.106 15.119 0.000) 17.650 11.661 ( 27.691 -45.727 0.000) 53.458 12.873 ( 9.747 -6.817 0.000) 11.894 13.418 ( -28.519 -41.832 0.000) 50.629 13.941 ( -24.340 -14.325 0.000) 28.243 17.368 ( 4.322 22.710 0.000) 23.117 17.735 ( -8.598 20.611 0.000) 22.332 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 12.910 -1.774 0.000) 13.031 3.377 ( 5.451 -4.149 0.000) 6.851 4.780 ( 1.340 16.670 0.000) 16.723 4.789 ( 7.042 0.423 0.000) 7.054 5.346 ( 14.671 -22.747 0.000) 27.068 5.856 ( -29.682 -37.653 0.000) 47.945 7.077 ( 13.477 -0.845 0.000) 13.504 7.270 ( -6.575 -2.584 0.000) 7.065 7.411 ( 6.390 12.607 0.000) 14.134 7.522 ( -3.061 13.731 0.000) 14.068 8.574 ( 17.477 21.869 0.000) 27.994 8.890 ( -13.536 17.996 0.000) 22.519 12.240 ( 29.340 -48.379 0.000) 56.581 12.834 ( -29.295 -47.137 0.000) 55.498 13.122 ( 15.025 -8.830 0.000) 17.428 13.482 ( -20.547 -11.232 0.000) 23.417 17.458 ( 4.950 23.650 0.000) 24.163 17.577 ( -6.913 22.921 0.000) 23.941 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 18.469 18.469 0.000) 26.118 2.184 ( 19.197 19.197 0.000) 27.149 3.234 ( -9.686 -9.686 0.000) 13.697 5.075 ( 2.386 2.386 0.000) 3.374 5.487 ( 30.955 30.955 0.000) 43.777 5.892 ( 12.127 12.127 0.000) 17.150 6.505 ( 8.380 8.380 0.000) 11.852 7.444 ( -14.886 -14.886 0.000) 21.052 7.497 ( -8.164 -8.164 0.000) 11.546 7.568 ( -3.950 -3.950 0.000) 5.587 8.047 ( 23.738 23.738 0.000) 33.571 9.429 ( 3.784 3.784 0.000) 5.351 10.394 ( -8.222 -8.222 0.000) 11.627 12.623 ( -1.509 -1.509 0.000) 2.135 13.909 ( -34.291 -34.291 0.000) 48.495 14.519 ( -19.480 -19.480 0.000) 27.549 17.423 ( 12.534 12.534 0.000) 17.726 18.185 ( 2.715 2.715 0.000) 3.839 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 22.280 13.589 0.000) 26.097 2.637 ( 23.748 6.287 0.000) 24.566 3.248 ( 10.801 -25.274 0.000) 27.485 5.079 ( -1.219 6.684 0.000) 6.794 5.802 ( 1.196 24.680 0.000) 24.709 6.297 ( 24.570 3.730 0.000) 24.852 6.335 ( -24.121 -26.593 0.000) 35.903 7.384 ( -0.130 1.053 0.000) 1.061 7.411 ( 4.895 9.045 0.000) 10.284 7.518 ( 3.174 -0.797 0.000) 3.272 8.449 ( 15.827 28.395 0.000) 32.508 9.455 ( -1.200 7.406 0.000) 7.503 10.425 ( 10.395 -29.690 0.000) 31.457 12.629 ( 2.269 -4.382 0.000) 4.934 13.205 ( -34.951 -40.909 0.000) 53.806 14.091 ( -22.522 -18.456 0.000) 29.119 17.636 ( 8.607 15.700 0.000) 17.904 18.178 ( -2.856 9.444 0.000) 9.866 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 20.545 9.992 0.000) 22.846 3.097 ( 20.589 0.271 0.000) 20.591 3.619 ( 24.587 -34.372 0.000) 42.260 5.049 ( -1.412 9.023 0.000) 9.132 5.662 ( -13.022 14.780 0.000) 19.698 5.723 ( -33.520 -38.413 0.000) 50.982 6.723 ( 17.164 -3.245 0.000) 17.468 7.355 ( -5.782 -1.614 0.000) 6.003 7.521 ( 12.006 16.269 0.000) 20.219 7.745 ( 11.312 16.910 0.000) 20.345 8.727 ( 12.812 24.092 0.000) 27.287 9.382 ( -5.999 10.782 0.000) 12.339 10.760 ( 21.486 -41.555 0.000) 46.781 12.509 ( -33.799 -46.184 0.000) 57.230 12.721 ( 6.965 -7.917 0.000) 10.545 13.633 ( -22.184 -16.900 0.000) 27.888 17.779 ( 5.888 17.640 0.000) 18.597 18.093 ( -5.109 14.245 0.000) 15.133 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.359 ( 10.224 7.327 0.000) 12.579 3.394 ( 7.152 4.610 0.000) 8.509 4.211 ( 33.203 -41.199 0.000) 52.913 4.882 ( -27.365 -25.550 0.000) 37.439 5.209 ( -3.458 -7.351 0.000) 8.124 5.368 ( -13.746 9.343 0.000) 16.620 7.010 ( 11.822 -4.034 0.000) 12.491 7.213 ( -8.410 -2.810 0.000) 8.867 7.766 ( 10.067 21.142 0.000) 23.417 7.871 ( 0.442 20.178 0.000) 20.183 8.984 ( 12.536 18.275 0.000) 22.162 9.217 ( -10.126 14.128 0.000) 17.382 11.257 ( 27.260 -47.117 0.000) 54.435 11.850 ( -31.257 -48.620 0.000) 57.801 12.914 ( 12.317 -11.580 0.000) 16.906 13.221 ( -18.063 -14.657 0.000) 23.262 17.885 ( 4.928 18.171 0.000) 18.827 17.987 ( -5.194 17.101 0.000) 17.872 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( -5.519 -5.519 0.000) 7.804 2.918 ( 18.462 18.462 0.000) 26.110 3.141 ( 13.125 13.125 0.000) 18.562 5.162 ( 2.047 2.047 0.000) 2.895 5.671 ( -37.088 -37.088 0.000) 52.451 6.090 ( -3.401 -3.401 0.000) 4.810 6.367 ( 11.201 11.201 0.000) 15.840 7.405 ( -4.067 -4.067 0.000) 5.752 7.567 ( 15.922 15.922 0.000) 22.518 7.791 ( 19.095 19.095 0.000) 27.005 8.927 ( 17.825 17.825 0.000) 25.208 9.553 ( 2.308 2.308 0.000) 3.264 10.007 ( -9.990 -9.990 0.000) 14.128 12.379 ( -40.299 -40.299 0.000) 56.991 12.564 ( -1.790 -1.790 0.000) 2.532 13.687 ( -21.176 -21.176 0.000) 29.947 17.901 ( 10.707 10.707 0.000) 15.142 18.297 ( 2.738 2.738 0.000) 3.872 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 15.435 -30.082 0.000) 33.811 3.296 ( 17.744 15.516 0.000) 23.572 3.468 ( 15.757 11.616 0.000) 19.576 4.872 ( -40.479 -41.736 0.000) 58.142 5.197 ( 1.432 2.442 0.000) 2.831 5.829 ( -17.107 0.592 0.000) 17.117 6.670 ( 15.379 0.688 0.000) 15.394 7.308 ( -5.748 -2.821 0.000) 6.403 7.928 ( 17.691 22.068 0.000) 28.284 8.138 ( 13.706 20.268 0.000) 24.468 9.160 ( 7.149 18.579 0.000) 19.907 9.550 ( -2.624 5.798 0.000) 6.364 10.044 ( 11.927 -28.152 0.000) 30.575 11.599 ( -36.529 -43.150 0.000) 56.535 12.566 ( 2.264 -7.096 0.000) 7.448 13.261 ( -20.221 -19.433 0.000) 28.045 18.075 ( 6.772 11.758 0.000) 13.569 18.308 ( -1.255 7.243 0.000) 7.351 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( 31.184 -36.669 0.000) 48.136 3.563 ( 5.344 10.766 0.000) 12.019 3.705 ( 7.361 5.530 0.000) 9.207 4.066 ( -36.533 -42.957 0.000) 56.391 5.272 ( 6.776 3.518 0.000) 7.635 5.492 ( -14.785 2.273 0.000) 14.959 6.953 ( 12.381 -1.076 0.000) 12.427 7.165 ( -8.629 -1.854 0.000) 8.826 8.219 ( 10.013 22.647 0.000) 24.762 8.303 ( 2.082 21.619 0.000) 21.719 9.302 ( 7.642 13.040 0.000) 15.114 9.453 ( -6.634 9.193 0.000) 11.337 10.398 ( 22.002 -36.706 0.000) 42.795 10.923 ( -29.977 -42.141 0.000) 51.715 12.667 ( 8.065 -12.473 0.000) 14.853 12.900 ( -15.006 -16.704 0.000) 22.455 18.186 ( 4.431 11.654 0.000) 12.468 18.261 ( -3.103 10.213 0.000) 10.674 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -7.892 -7.892 0.000) 11.162 3.622 ( 15.574 15.574 0.000) 22.024 3.742 ( 13.058 13.058 0.000) 18.466 3.987 ( -44.356 -44.356 0.000) 62.730 5.244 ( 1.991 1.991 0.000) 2.816 5.704 ( -10.920 -10.920 0.000) 15.443 6.779 ( 8.859 8.859 0.000) 12.528 7.240 ( -4.039 -4.039 0.000) 5.712 8.350 ( 18.583 18.583 0.000) 26.281 8.506 ( 14.962 14.962 0.000) 21.159 9.454 ( 8.323 8.323 0.000) 11.771 9.617 ( 0.912 0.912 0.000) 1.290 9.676 ( -5.664 -5.664 0.000) 8.010 10.795 ( -35.784 -35.784 0.000) 50.607 12.451 ( -3.816 -3.816 0.000) 5.397 12.876 ( -17.852 -17.852 0.000) 25.246 18.261 ( 6.891 6.891 0.000) 9.745 18.399 ( 2.184 2.184 0.000) 3.088 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 23.160 -32.248 0.000) 39.703 3.116 ( -40.059 -42.448 0.000) 58.366 3.883 ( 8.484 12.420 0.000) 15.041 3.928 ( 4.139 11.852 0.000) 12.554 5.306 ( 5.063 0.369 0.000) 5.076 5.469 ( -10.824 -3.869 0.000) 11.495 6.972 ( 9.370 2.723 0.000) 9.758 7.135 ( -6.575 -1.273 0.000) 6.697 8.640 ( 9.283 18.161 0.000) 20.396 8.700 ( 3.573 16.707 0.000) 17.084 9.507 ( 3.069 7.194 0.000) 7.821 9.589 ( -3.451 4.386 0.000) 5.581 9.813 ( 13.146 -20.464 0.000) 24.323 10.182 ( -24.345 -30.650 0.000) 39.142 12.434 ( 2.712 -9.875 0.000) 10.241 12.575 ( -11.294 -14.615 0.000) 18.470 18.364 ( 3.518 6.242 0.000) 7.165 18.409 ( -0.974 4.715 0.000) 4.814 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -2.793 -2.793 0.000) 3.950 2.358 ( -29.432 -29.432 0.000) 41.624 4.089 ( 6.428 6.428 0.000) 9.091 4.107 ( 4.653 4.653 0.000) 6.580 5.315 ( 1.224 1.224 0.000) 1.730 5.374 ( -4.515 -4.515 0.000) 6.385 7.042 ( 3.617 3.617 0.000) 5.115 7.103 ( -2.215 -2.215 0.000) 3.132 8.916 ( 8.138 8.138 0.000) 11.508 8.938 ( 5.942 5.942 0.000) 8.403 9.556 ( -0.860 -0.860 0.000) 1.217 9.629 ( 1.170 1.170 0.000) 1.655 9.636 ( 0.177 0.177 0.000) 0.250 9.708 ( -15.395 -15.395 0.000) 21.772 12.300 ( -2.633 -2.633 0.000) 3.724 12.346 ( -7.233 -7.233 0.000) 10.229 18.448 ( 2.333 2.333 0.000) 3.299 18.463 ( 0.864 0.864 0.000) 1.221 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 25.562) 25.562 0.531 ( 0.000 0.000 25.562) 25.562 1.416 ( -0.000 -0.000 68.118) 68.118 3.915 ( -0.000 -0.000 -6.964) 6.964 3.915 ( 0.000 0.000 -6.964) 6.964 4.814 ( 0.000 -0.000 2.149) 2.149 4.814 ( -0.000 0.000 2.149) 2.149 5.305 ( 0.000 0.000 37.830) 37.830 8.527 ( -0.000 -0.000 -12.431) 12.431 9.006 ( 0.000 0.000 -3.297) 3.297 9.006 ( -0.000 0.000 -3.297) 3.297 10.939 ( -0.000 0.000 2.397) 2.397 10.939 ( 0.000 0.000 2.397) 2.397 12.509 ( 0.000 0.000 -9.273) 9.273 12.604 ( 0.000 0.000 1.806) 1.806 16.069 ( 0.000 0.000 0.068) 0.068 16.069 ( 0.000 0.000 0.068) 0.068 17.929 ( -0.000 0.000 -0.049) 0.049 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 38.732 0.000 12.104) 40.579 1.160 ( 31.258 0.000 24.246) 39.559 1.638 ( 30.385 0.000 47.281) 56.203 4.025 ( 10.589 0.000 -7.066) 12.730 4.491 ( 29.102 0.000 -31.519) 42.900 4.801 ( -1.226 0.000 2.517) 2.800 5.078 ( 20.771 0.000 0.675) 20.782 5.418 ( 12.172 0.000 34.835) 36.900 8.391 ( -12.876 0.000 -6.695) 14.512 8.957 ( -4.833 0.000 -3.098) 5.740 8.975 ( -11.707 0.000 10.336) 15.617 9.103 ( -42.908 0.000 46.776) 63.475 11.031 ( 9.076 0.000 2.195) 9.338 12.515 ( 0.670 0.000 -9.280) 9.304 14.977 ( 68.696 0.000 -67.711) 96.457 16.012 ( -5.621 0.000 0.074) 5.622 16.086 ( 5.613 0.000 -4.387) 7.124 17.800 ( -9.625 0.000 -4.198) 10.501 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 18.866 0.000 36.782) 41.339 1.859 ( 38.111 0.000 5.911) 38.567 2.551 ( 49.480 0.000 16.267) 52.085 4.318 ( 17.196 0.000 -8.151) 19.030 4.776 ( -0.376 0.000 4.279) 4.295 5.016 ( 25.961 0.000 -25.219) 36.193 5.429 ( 14.457 0.000 14.437) 20.431 5.817 ( 25.131 0.000 20.361) 32.344 8.117 ( -11.618 0.000 8.184) 14.211 8.452 ( -20.019 0.000 23.471) 30.848 8.810 ( -9.730 0.000 -2.633) 10.080 8.977 ( -2.486 0.000 -0.866) 2.632 11.302 ( 17.554 0.000 1.730) 17.639 12.541 ( 2.027 0.000 -9.299) 9.517 15.354 ( -9.388 0.000 -12.556) 15.677 15.843 ( -11.135 0.000 0.089) 11.136 16.358 ( 14.121 0.000 -13.537) 19.561 17.611 ( -9.006 0.000 -12.981) 15.799 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 23.817 0.000 26.777) 35.837 2.571 ( 31.964 0.000 3.165) 32.121 3.470 ( 39.796 0.000 12.028) 41.574 4.553 ( 1.393 0.000 -6.589) 6.735 4.935 ( 20.271 0.000 3.541) 20.578 5.572 ( 28.691 0.000 -22.774) 36.632 5.715 ( 14.281 0.000 17.964) 22.949 6.344 ( 25.706 0.000 13.197) 28.896 7.935 ( -6.747 0.000 11.529) 13.358 8.082 ( -17.058 0.000 14.210) 22.202 8.565 ( -14.590 0.000 -2.127) 14.744 8.908 ( -4.415 0.000 0.536) 4.447 11.730 ( 24.577 0.000 1.238) 24.608 12.605 ( 4.493 0.000 -9.004) 10.063 15.017 ( -21.137 0.000 -1.753) 21.209 15.564 ( -16.428 0.000 0.114) 16.428 16.545 ( 5.208 0.000 -4.062) 6.604 17.426 ( -9.598 0.000 -14.991) 17.800 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 27.122 0.000 17.145) 32.087 3.144 ( 24.789 0.000 1.591) 24.840 4.106 ( 22.031 0.000 11.431) 24.820 4.487 ( -5.778 0.000 -2.396) 6.255 5.463 ( 29.462 0.000 0.073) 29.462 6.005 ( 14.651 0.000 14.182) 20.391 6.137 ( 25.727 0.000 -21.574) 33.575 6.809 ( 19.394 0.000 3.285) 19.670 7.769 ( -13.231 0.000 9.796) 16.463 7.857 ( -0.660 0.000 23.206) 23.215 8.223 ( -19.245 0.000 -1.695) 19.320 8.800 ( -6.178 0.000 2.879) 6.816 12.279 ( 29.348 0.000 0.845) 29.360 12.730 ( 8.080 0.000 -8.130) 11.462 14.554 ( -24.026 0.000 -0.249) 24.027 15.182 ( -21.357 0.000 0.150) 21.357 16.606 ( 1.603 0.000 -0.641) 1.726 17.220 ( -10.671 0.000 -12.280) 16.269 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 28.173 0.000 10.102) 29.930 3.579 ( 18.605 0.000 0.615) 18.615 4.322 ( -0.802 0.000 9.139) 9.174 4.344 ( -8.237 0.000 -1.209) 8.326 6.080 ( 31.008 0.000 -0.593) 31.013 6.315 ( 16.145 0.000 10.809) 19.429 6.563 ( 15.902 0.000 -19.278) 24.990 7.099 ( 8.889 0.000 -5.307) 10.352 7.522 ( -11.565 0.000 10.127) 15.372 7.790 ( -23.524 0.000 -1.355) 23.563 7.958 ( 10.515 0.000 29.207) 31.042 8.662 ( -7.565 0.000 7.296) 10.510 12.898 ( 31.527 0.000 0.571) 31.532 12.936 ( 12.435 0.000 -6.624) 14.089 14.069 ( -23.541 0.000 -1.056) 23.565 14.705 ( -25.715 0.000 0.201) 25.716 16.634 ( 1.734 0.000 -0.835) 1.924 17.005 ( -10.306 0.000 -8.569) 13.403 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.649 ( 26.154 0.000 6.123) 26.861 3.906 ( 14.004 0.000 -0.043) 14.004 4.112 ( -18.309 0.000 5.958) 19.254 4.154 ( -10.723 0.000 -0.582) 10.739 6.632 ( 13.664 0.000 6.774) 15.251 6.698 ( 29.895 0.000 -0.859) 29.908 6.763 ( 2.617 0.000 -6.991) 7.464 7.191 ( 2.458 0.000 -4.400) 5.040 7.277 ( -27.196 0.000 -1.088) 27.218 7.304 ( -9.219 0.000 2.902) 9.665 8.227 ( 14.287 0.000 23.266) 27.303 8.483 ( -10.585 0.000 14.417) 17.886 13.233 ( 16.959 0.000 -4.696) 17.597 13.536 ( 31.305 0.000 0.391) 31.308 13.617 ( -20.916 0.000 -2.708) 21.091 14.149 ( -29.183 0.000 0.276) 29.184 16.693 ( 4.400 0.000 -2.617) 5.119 16.818 ( -7.903 0.000 -5.256) 9.492 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 15.265 15.265 18.307) 28.305 1.438 ( 10.103 10.103 46.350) 48.502 2.182 ( 43.598 43.598 13.913) 63.207 3.823 ( -4.509 -4.509 -4.789) 7.975 4.680 ( 9.160 9.160 -16.097) 20.662 4.996 ( 9.101 9.101 0.018) 12.871 5.389 ( 28.112 28.112 -13.079) 41.853 5.497 ( 8.939 8.939 35.351) 37.543 8.291 ( -9.036 -9.036 -1.294) 12.844 8.772 ( -20.255 -20.255 44.796) 53.172 8.817 ( -9.390 -9.390 -2.760) 13.563 9.096 ( 2.495 2.495 0.358) 3.547 10.853 ( -3.703 -3.703 2.605) 5.848 12.552 ( 1.446 1.446 -9.808) 10.019 15.384 ( 16.100 16.100 -37.174) 43.593 15.823 ( -12.140 -12.140 0.097) 17.169 16.295 ( 15.462 15.462 -11.398) 24.659 17.780 ( -2.087 -2.087 -11.332) 11.710 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 30.431 -6.127 16.351) 35.085 1.733 ( 22.229 0.643 36.694) 42.906 3.093 ( 43.480 39.458 5.155) 58.941 3.927 ( 13.935 -24.896 -4.191) 28.837 4.773 ( 0.223 8.053 -5.310) 9.649 5.280 ( 19.033 8.332 -2.550) 20.932 5.711 ( 14.880 17.300 20.829) 30.896 5.995 ( 28.014 23.354 -1.799) 36.516 8.090 ( -9.600 -2.847 5.644) 11.495 8.385 ( -17.942 -6.437 25.420) 31.773 8.594 ( -12.641 -15.183 -1.951) 19.853 9.124 ( 0.005 8.284 -0.906) 8.333 10.982 ( 14.435 -22.574 2.398) 26.902 12.572 ( 1.047 1.260 -9.846) 9.982 15.343 ( -15.464 -3.217 -6.106) 16.934 15.586 ( -11.704 -19.750 -1.233) 22.991 16.598 ( 12.128 16.926 -8.430) 22.464 17.712 ( -4.716 8.095 -17.571) 19.912 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 23.518 -0.447 21.746) 32.034 2.350 ( 33.542 -12.356 16.083) 39.197 3.835 ( 28.796 21.367 1.822) 35.903 4.375 ( 29.270 -23.185 -2.654) 37.434 4.736 ( -3.136 10.101 -0.868) 10.613 5.692 ( 20.630 4.074 3.587) 21.332 6.066 ( 19.543 20.136 6.505) 28.804 6.535 ( 25.161 21.944 0.975) 33.400 7.918 ( -7.717 -2.523 4.594) 9.329 8.037 ( -15.992 -3.535 20.785) 26.462 8.312 ( -14.909 -18.355 0.199) 23.648 9.092 ( -3.270 11.904 -0.159) 12.346 11.376 ( 23.641 -29.411 1.692) 37.773 12.612 ( 3.279 -0.524 -9.380) 9.951 14.938 ( -22.852 -9.109 -0.631) 24.608 15.292 ( -17.787 -21.606 0.258) 27.987 16.773 ( 5.776 17.760 -2.159) 18.800 17.588 ( -7.535 13.771 -16.323) 22.646 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 25.561 -2.035 14.375) 29.397 2.975 ( 27.545 -11.290 11.513) 31.918 4.285 ( 15.234 7.464 -1.062) 16.997 4.675 ( -1.600 11.056 4.019) 11.872 4.976 ( 27.521 -18.639 -1.818) 33.288 6.101 ( 19.936 3.316 5.902) 21.054 6.458 ( 18.115 18.044 -4.379) 25.941 6.980 ( 17.753 17.270 -3.990) 25.087 7.668 ( -17.197 -11.092 4.401) 20.932 7.874 ( 0.734 1.766 22.840) 22.920 8.019 ( -13.226 -12.750 6.052) 19.342 8.993 ( -6.414 14.028 1.296) 15.479 11.908 ( 28.492 -32.364 0.961) 43.129 12.716 ( 7.216 -2.345 -8.405) 11.323 14.456 ( -24.282 -11.067 -0.307) 26.687 14.874 ( -23.311 -24.681 0.632) 33.955 16.853 ( 2.588 19.976 -0.287) 20.145 17.415 ( -9.308 16.933 -12.224) 22.865 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 25.076 -5.263 7.519) 26.703 3.443 ( 18.232 -9.709 9.838) 22.880 4.395 ( -1.805 11.877 -5.059) 13.035 4.677 ( -1.812 18.744 8.926) 20.840 5.494 ( 25.542 -32.850 -1.806) 41.651 6.482 ( 16.110 1.967 -1.460) 16.296 6.766 ( 11.899 11.276 -0.511) 16.401 7.225 ( 6.352 9.718 -5.779) 12.969 7.285 ( -18.545 -17.005 -1.306) 25.195 7.788 ( -9.990 -0.465 10.938) 14.820 8.033 ( 13.666 8.582 25.335) 30.038 8.837 ( -8.981 14.280 4.276) 17.403 12.506 ( 30.201 -34.195 0.413) 45.624 12.911 ( 12.252 -3.918 -6.893) 14.594 13.974 ( -23.199 -11.365 -1.188) 25.860 14.361 ( -27.246 -27.877 0.291) 38.981 16.896 ( 2.091 21.662 -0.710) 21.774 17.225 ( -9.080 19.232 -8.109) 22.761 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.469 ( 18.153 -10.312 3.901) 21.239 3.661 ( 1.214 -12.713 6.878) 14.505 4.372 ( 2.727 20.360 -1.485) 20.596 4.532 ( -10.590 22.886 5.037) 25.715 6.034 ( 27.348 -36.075 0.034) 45.270 6.528 ( -17.110 -25.025 -0.188) 30.315 6.930 ( 7.233 2.134 0.243) 7.545 7.046 ( -3.635 1.006 -10.691) 11.336 7.360 ( 8.782 12.175 4.701) 15.730 7.580 ( -11.170 9.732 11.135) 18.533 8.346 ( 15.638 11.681 17.572) 26.263 8.627 ( -12.005 13.067 9.815) 20.278 13.089 ( 25.296 -27.722 -1.085) 37.544 13.235 ( 21.741 -12.729 -3.893) 25.492 13.529 ( -20.748 -12.180 -2.279) 24.166 13.787 ( -29.110 -28.571 -0.383) 40.790 16.953 ( 3.920 22.019 -2.317) 22.485 17.062 ( -6.867 21.049 -4.784) 22.652 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 17.774 17.774 16.293) 29.955 1.872 ( 12.350 12.350 35.582) 39.637 3.575 ( -7.490 -7.490 -2.429) 10.867 3.930 ( 39.871 39.871 -2.062) 56.424 4.940 ( 6.029 6.029 -1.971) 8.751 5.488 ( 13.869 13.869 2.799) 19.812 5.993 ( 15.336 15.336 24.907) 33.027 6.591 ( 28.779 28.779 -13.745) 42.958 7.992 ( -7.163 -7.163 -1.393) 10.226 8.218 ( -9.173 -9.173 30.973) 33.580 8.248 ( -18.643 -18.643 -1.792) 26.427 9.256 ( 4.566 4.566 -0.385) 6.468 10.676 ( -5.110 -5.110 2.294) 7.581 12.574 ( -0.566 -0.566 -10.021) 10.053 15.094 ( -23.874 -23.874 0.190) 33.763 15.219 ( -13.587 -13.587 -0.993) 19.241 16.912 ( 13.396 13.396 -2.538) 19.113 17.850 ( 4.288 4.288 -19.642) 20.557 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 23.098 8.353 15.777) 29.193 2.252 ( 25.889 2.743 25.707) 36.587 3.592 ( 8.800 -24.779 -1.530) 26.340 4.622 ( 23.372 25.553 -10.122) 36.078 5.051 ( 9.080 20.229 6.353) 23.066 5.815 ( 17.612 8.440 6.881) 20.706 6.357 ( 19.350 12.955 14.305) 27.329 7.076 ( 18.483 24.111 -11.958) 32.649 7.776 ( -17.609 -12.673 -2.144) 21.801 7.874 ( -12.467 -16.346 1.060) 20.585 8.078 ( -4.416 2.823 28.451) 28.929 9.305 ( 0.189 8.725 0.035) 8.727 10.772 ( 13.214 -26.394 1.790) 29.572 12.574 ( 1.183 -2.679 -9.489) 9.931 14.560 ( -27.796 -28.195 0.119) 39.593 14.888 ( -19.627 -17.163 0.899) 26.088 17.135 ( 8.819 16.819 -0.057) 18.991 17.871 ( -1.998 12.246 -16.038) 20.277 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 22.715 5.079 12.165) 26.264 2.824 ( 27.869 -2.606 18.915) 33.783 3.901 ( 20.953 -34.803 -0.475) 40.626 4.791 ( -0.162 11.762 -7.828) 14.130 5.335 ( 11.330 29.678 6.990) 32.527 6.188 ( 18.627 5.160 2.797) 19.530 6.688 ( 10.824 4.710 7.851) 14.177 7.299 ( -1.023 2.134 -8.031) 8.372 7.357 ( -13.541 -8.756 -2.661) 16.343 7.779 ( -0.311 -6.737 9.981) 12.047 8.087 ( 6.941 17.252 20.777) 27.884 9.264 ( -4.134 12.035 0.689) 12.744 11.150 ( 22.979 -39.175 1.005) 45.428 12.638 ( 5.361 -4.861 -8.548) 11.200 13.990 ( -28.393 -34.497 -0.072) 44.679 14.438 ( -24.462 -17.262 0.385) 29.942 17.276 ( 5.406 20.304 0.295) 21.013 17.788 ( -5.754 17.721 -11.244) 21.762 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 21.606 1.866 6.939) 22.770 3.302 ( 18.023 -3.076 15.315) 23.850 4.390 ( 25.508 -31.783 0.081) 40.754 4.778 ( 1.004 9.931 -2.401) 10.267 5.380 ( -5.189 19.160 4.497) 20.353 6.361 ( -12.276 -20.375 -2.358) 23.904 6.770 ( 6.724 -3.778 6.635) 10.174 7.144 ( 1.277 6.552 -11.011) 12.876 7.417 ( 5.376 7.259 6.261) 10.991 7.777 ( -0.336 0.126 15.075) 15.079 8.340 ( 15.867 20.593 12.812) 28.982 9.140 ( -8.103 14.501 2.066) 16.740 11.664 ( 27.384 -45.798 0.263) 53.362 12.796 ( 10.362 -7.126 -7.336) 14.559 13.417 ( -28.368 -41.259 -0.080) 50.070 13.926 ( -25.411 -15.194 -1.311) 29.636 17.365 ( 3.704 22.824 -0.399) 23.126 17.658 ( -6.623 21.301 -7.105) 23.411 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.349 ( 14.571 -0.987 5.190) 15.499 3.500 ( 0.831 -2.801 9.458) 9.899 4.753 ( 9.659 11.446 -0.114) 14.977 4.887 ( 1.741 4.115 6.087) 7.551 5.354 ( 13.468 -19.828 -0.116) 23.969 5.865 ( -29.438 -37.061 0.940) 47.339 6.983 ( 10.231 3.401 -3.937) 11.478 7.137 ( -4.373 5.144 -6.706) 9.516 7.576 ( 9.681 10.361 12.464) 18.880 7.734 ( -4.882 7.394 14.205) 16.742 8.663 ( 15.307 18.151 8.359) 25.172 8.939 ( -11.834 16.243 4.664) 20.631 12.239 ( 29.228 -48.456 -0.105) 56.589 12.829 ( -28.366 -46.459 -0.598) 54.438 13.069 ( 15.040 -9.750 -5.103) 18.636 13.445 ( -21.627 -11.861 -3.518) 24.915 17.439 ( 3.971 23.904 -1.813) 24.299 17.534 ( -5.489 23.372 -3.989) 24.337 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 18.561 18.561 15.098) 30.281 2.430 ( 15.135 15.135 22.474) 31.036 3.236 ( -8.669 -8.669 0.191) 12.261 4.939 ( 6.848 6.848 -11.332) 14.907 5.560 ( 26.282 26.282 5.646) 37.595 6.025 ( 11.926 11.926 9.484) 19.349 6.602 ( 7.434 7.434 12.078) 16.013 7.333 ( 1.227 1.227 -8.110) 8.294 7.420 ( -15.382 -15.382 -2.076) 21.852 7.688 ( -2.779 -2.779 4.964) 6.332 8.265 ( 13.601 13.601 19.161) 27.150 9.435 ( 4.006 4.006 0.514) 5.689 10.408 ( -8.494 -8.494 1.237) 12.075 12.529 ( -1.247 -1.247 -9.072) 9.242 13.912 ( -34.233 -34.233 0.342) 48.414 14.522 ( -19.984 -19.984 0.408) 28.265 17.433 ( 12.539 12.539 0.636) 17.744 18.045 ( 4.863 4.863 -12.898) 14.617 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 17.977 12.114 12.104) 24.828 2.857 ( 23.477 3.997 17.526) 29.569 3.273 ( 11.978 -21.507 2.865) 24.784 4.998 ( 0.611 7.561 -7.244) 10.489 5.894 ( 3.615 23.251 6.354) 24.373 6.222 ( -4.636 -9.885 -1.083) 10.972 6.533 ( -0.667 -11.390 14.139) 18.168 7.262 ( -0.949 4.569 -6.961) 8.380 7.426 ( 9.796 8.711 1.801) 13.232 7.697 ( 3.339 -1.537 12.407) 12.940 8.540 ( 12.610 24.100 8.682) 28.552 9.464 ( -1.013 7.597 0.836) 7.709 10.433 ( 10.135 -29.825 0.805) 31.510 12.539 ( 2.435 -4.537 -8.544) 9.976 13.211 ( -34.799 -40.616 0.421) 53.487 14.080 ( -23.364 -19.195 -0.957) 30.253 17.642 ( 8.342 15.662 0.489) 17.752 18.080 ( -0.846 10.831 -9.058) 14.145 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 18.890 7.478 7.700) 21.726 3.307 ( 19.440 0.099 15.638) 24.949 3.649 ( 23.776 -30.130 3.067) 38.504 5.008 ( 1.129 9.291 -3.445) 9.973 5.699 ( -28.066 -21.059 -0.112) 35.088 5.791 ( -18.053 -1.369 8.726) 20.098 6.778 ( 14.556 1.218 5.583) 15.638 7.288 ( 0.199 5.412 -4.463) 7.018 7.623 ( 10.367 14.761 7.884) 19.686 7.840 ( 8.631 7.542 9.526) 14.904 8.782 ( 11.914 21.728 5.174) 25.315 9.397 ( -5.550 10.663 1.405) 12.103 10.762 ( 21.152 -41.565 0.195) 46.638 12.495 ( -30.010 -43.037 -1.820) 52.499 12.658 ( 3.587 -11.231 -5.595) 13.050 13.603 ( -23.163 -17.610 -2.780) 29.229 17.778 ( 5.389 17.704 -0.172) 18.507 18.031 ( -3.502 15.098 -5.680) 16.507 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( 12.647 7.209 7.010) 16.157 3.540 ( 2.394 5.955 11.331) 13.023 4.229 ( 32.996 -40.294 1.821) 52.112 4.895 ( -26.710 -25.988 1.355) 37.291 5.227 ( 0.240 -4.826 1.878) 5.184 5.453 ( -16.044 9.243 7.042) 19.810 7.036 ( 10.958 1.526 2.763) 11.403 7.217 ( -6.707 2.487 0.485) 7.170 7.842 ( 9.323 16.461 7.364) 20.301 7.941 ( 0.177 13.880 7.103) 15.593 9.025 ( 11.875 16.867 3.817) 20.978 9.244 ( -9.442 13.497 2.501) 16.661 11.254 ( 27.151 -47.192 -0.238) 54.445 11.847 ( -31.241 -48.675 -0.292) 57.839 12.850 ( 12.903 -11.986 -6.136) 18.649 13.173 ( -18.942 -15.219 -4.650) 24.740 17.871 ( 4.142 18.414 -1.326) 18.920 17.953 ( -4.028 17.595 -3.107) 18.315 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( -7.229 -7.229 4.046) 10.995 3.082 ( 16.927 16.927 14.391) 27.931 3.283 ( 15.404 15.404 13.463) 25.610 5.098 ( 3.003 3.003 -5.584) 7.016 5.675 ( -35.766 -35.766 0.756) 50.586 6.146 ( -1.660 -1.660 4.866) 5.403 6.550 ( 9.540 9.540 16.231) 21.106 7.342 ( 3.661 3.661 -3.383) 6.184 7.734 ( 7.749 7.749 13.270) 17.210 7.755 ( 18.401 18.401 -2.702) 26.163 8.965 ( 16.357 16.357 3.570) 23.406 9.567 ( 2.486 2.486 1.259) 3.734 10.014 ( -10.101 -10.101 0.563) 14.296 12.355 ( -34.122 -34.122 -3.070) 48.353 12.505 ( -7.943 -7.943 -4.921) 12.264 13.660 ( -22.004 -22.004 -2.506) 31.219 17.906 ( 10.537 10.537 0.346) 14.905 18.227 ( 4.120 4.120 -6.451) 8.693 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 15.022 -29.634 3.498) 33.408 3.432 ( 17.005 15.341 12.105) 25.905 3.618 ( 14.467 12.312 13.457) 23.280 4.895 ( -39.020 -39.435 2.352) 55.527 5.163 ( 3.138 2.008 -2.586) 4.535 5.923 ( -16.393 0.108 8.123) 18.295 6.805 ( 13.488 3.008 12.400) 18.568 7.350 ( -2.886 0.768 3.303) 4.453 7.973 ( 14.303 18.736 4.764) 24.048 8.106 ( 14.077 17.283 -2.097) 22.389 9.183 ( 6.972 17.556 2.153) 19.012 9.565 ( -2.483 5.926 1.413) 6.579 10.046 ( 11.568 -28.172 0.191) 30.455 11.594 ( -36.500 -43.221 -0.479) 56.573 12.489 ( 2.343 -7.313 -7.402) 10.666 13.218 ( -21.057 -20.119 -4.157) 29.418 18.075 ( 6.441 11.750 -0.088) 13.400 18.264 ( -0.095 8.111 -4.054) 9.068 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( 30.496 -36.717 2.424) 47.792 3.688 ( -0.210 6.082 10.149) 11.834 3.800 ( 7.158 4.934 8.481) 12.145 4.136 ( -31.500 -33.141 7.444) 46.325 5.296 ( 10.310 3.133 2.613) 11.088 5.575 ( -16.647 1.841 7.423) 18.319 7.057 ( 11.090 1.248 9.512) 14.664 7.244 ( -7.330 0.566 7.073) 10.201 8.220 ( 8.592 19.905 0.645) 21.689 8.282 ( 2.859 18.716 -1.293) 18.977 9.324 ( 7.598 12.468 2.062) 14.746 9.473 ( -6.425 9.047 1.797) 11.240 10.394 ( 21.794 -36.851 -0.436) 42.815 10.917 ( -30.019 -42.353 -0.544) 51.915 12.596 ( 8.502 -12.793 -6.862) 16.824 12.840 ( -15.712 -17.202 -5.704) 23.985 18.176 ( 3.873 11.860 -0.886) 12.508 18.238 ( -2.251 10.699 -2.177) 11.148 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -7.451 -7.451 4.894) 11.618 3.761 ( 15.934 15.934 12.410) 25.725 3.805 ( -8.078 -8.078 4.009) 12.107 4.130 ( -22.057 -22.057 15.104) 34.658 5.218 ( 2.966 2.966 -1.904) 4.606 5.794 ( -11.266 -11.266 8.060) 17.856 6.926 ( 8.291 8.291 13.488) 17.872 7.330 ( -2.570 -2.570 8.004) 8.790 8.342 ( 16.627 16.627 -0.290) 23.516 8.445 ( 14.522 14.522 -5.356) 21.224 9.465 ( 8.185 8.185 0.971) 11.616 9.636 ( 1.034 1.034 1.820) 2.335 9.675 ( -5.953 -5.953 -0.104) 8.420 10.787 ( -35.987 -35.987 -0.764) 50.898 12.372 ( -3.810 -3.810 -7.614) 9.327 12.819 ( -18.473 -18.473 -5.452) 26.688 18.259 ( 6.765 6.765 -0.189) 9.569 18.372 ( 2.926 2.926 -2.530) 4.850 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 22.180 -30.893 4.454) 38.291 3.133 ( -37.903 -40.558 1.882) 55.544 4.036 ( 10.163 14.426 13.995) 22.522 4.129 ( 1.492 12.201 17.976) 21.777 5.318 ( 7.770 -0.300 1.478) 7.915 5.535 ( -12.960 -5.134 6.181) 15.249 7.103 ( 8.471 3.238 12.033) 15.068 7.247 ( -5.634 -0.250 10.316) 11.757 8.600 ( 8.028 16.692 -3.495) 18.849 8.641 ( 4.122 15.583 -5.264) 16.957 9.521 ( 3.439 6.732 1.288) 7.668 9.609 ( -3.518 4.481 1.760) 5.962 9.806 ( 12.740 -20.391 -0.626) 24.052 10.170 ( -24.372 -30.958 -1.057) 39.415 12.358 ( 2.977 -10.025 -7.339) 12.777 12.507 ( -11.785 -14.984 -6.569) 20.164 18.358 ( 3.211 6.354 -0.570) 7.142 18.394 ( -0.442 5.110 -1.336) 5.300 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -2.611 -2.611 6.199) 7.215 2.410 ( -27.977 -27.977 4.846) 39.860 4.279 ( 8.127 8.127 17.374) 20.831 4.318 ( 4.606 4.606 19.499) 20.558 5.321 ( 1.679 1.679 0.690) 2.472 5.407 ( -6.371 -6.371 3.207) 9.564 7.175 ( 3.484 3.484 12.357) 13.303 7.229 ( -1.716 -1.716 11.768) 12.016 8.852 ( 7.280 7.280 -5.844) 11.838 8.867 ( 5.816 5.816 -6.560) 10.521 9.541 ( -1.166 -1.166 -1.447) 2.195 9.647 ( 1.543 1.543 1.738) 2.790 9.659 ( 0.196 0.196 2.099) 2.117 9.691 ( -15.545 -15.545 -1.621) 22.043 12.223 ( -2.584 -2.584 -7.439) 8.288 12.272 ( -7.454 -7.454 -7.162) 12.744 18.443 ( 2.289 2.289 -0.492) 3.274 18.455 ( 1.095 1.095 -0.743) 1.718 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 23.788) 23.788 1.040 ( -0.000 0.000 23.788) 23.788 2.773 ( 0.000 0.000 63.688) 63.688 3.723 ( 0.000 -0.000 -11.301) 11.301 3.723 ( -0.000 -0.000 -11.301) 11.301 4.865 ( 0.000 0.000 2.500) 2.500 4.865 ( 0.000 0.000 2.500) 2.500 6.299 ( -0.000 -0.000 55.288) 55.288 8.157 ( 0.000 -0.000 -23.206) 23.206 8.919 ( 0.000 0.000 -4.753) 4.753 8.919 ( -0.000 0.000 -4.753) 4.753 11.001 ( 0.000 0.000 3.375) 3.375 11.001 ( 0.000 0.000 3.375) 3.375 12.228 ( 0.000 0.000 -17.866) 17.866 12.651 ( -0.000 0.000 2.603) 2.603 16.071 ( -0.000 -0.000 0.104) 0.104 16.071 ( 0.000 0.000 0.104) 0.104 17.928 ( -0.000 -0.000 -0.076) 0.076 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 28.559 0.000 17.021) 33.246 1.535 ( 38.046 0.000 17.039) 41.688 2.780 ( 4.106 0.000 56.296) 56.445 3.834 ( 10.631 0.000 -11.029) 15.318 4.010 ( 23.204 0.000 -17.872) 29.288 4.859 ( -0.476 0.000 2.783) 2.823 5.124 ( 22.588 0.000 3.880) 22.919 6.366 ( 6.491 0.000 53.418) 53.811 8.092 ( -5.478 0.000 -20.271) 20.999 8.876 ( -4.381 0.000 -4.504) 6.283 8.933 ( 0.952 0.000 -3.725) 3.845 10.008 ( -53.970 0.000 31.355) 62.417 11.088 ( 8.619 0.000 3.122) 9.167 12.235 ( 0.603 0.000 -17.840) 17.850 13.953 ( 75.446 0.000 -32.544) 82.166 16.014 ( -5.607 0.000 0.112) 5.608 16.043 ( -2.203 0.000 -1.291) 2.553 17.769 ( -13.888 0.000 0.033) 13.888 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 33.175 0.000 9.739) 34.575 2.217 ( 24.689 0.000 22.819) 33.619 3.080 ( 27.621 0.000 33.415) 43.353 4.121 ( 16.463 0.000 -10.536) 19.546 4.539 ( 28.280 0.000 -20.521) 34.941 4.861 ( 1.583 0.000 3.680) 4.006 5.634 ( 25.471 0.000 8.235) 26.769 6.544 ( 10.331 0.000 45.620) 46.775 7.986 ( -3.922 0.000 -12.971) 13.551 8.740 ( -9.082 0.000 -3.898) 9.883 8.943 ( -0.158 0.000 -1.303) 1.312 9.160 ( -32.023 0.000 33.340) 46.228 11.347 ( 16.911 0.000 2.514) 17.097 12.261 ( 2.199 0.000 -17.759) 17.895 14.984 ( 22.578 0.000 -21.315) 31.050 15.845 ( -11.108 0.000 0.136) 11.109 16.061 ( 7.478 0.000 -12.744) 14.776 17.456 ( -15.433 0.000 -2.285) 15.601 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 15.621 0.000 26.351) 30.633 2.661 ( 29.158 0.000 5.386) 29.651 3.758 ( 34.117 0.000 14.344) 37.010 4.395 ( 7.549 0.000 -8.272) 11.199 5.005 ( 15.332 0.000 3.053) 15.633 5.128 ( 29.348 0.000 -19.638) 35.312 6.106 ( 20.977 0.000 16.413) 26.635 6.738 ( 7.924 0.000 27.197) 28.328 7.964 ( 1.923 0.000 -0.124) 1.927 8.508 ( -13.973 0.000 -3.198) 14.335 8.647 ( -19.392 0.000 29.421) 35.237 8.923 ( -1.802 0.000 1.385) 2.272 11.763 ( 23.994 0.000 1.834) 24.064 12.335 ( 5.372 0.000 -17.047) 17.874 14.980 ( -15.341 0.000 -1.315) 15.397 15.567 ( -16.387 0.000 0.175) 16.388 16.316 ( 13.057 0.000 -19.184) 23.206 17.181 ( -11.696 0.000 -5.683) 13.003 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 17.765 0.000 18.746) 25.827 3.189 ( 23.070 0.000 2.720) 23.230 4.309 ( 17.857 0.000 5.372) 18.648 4.420 ( -3.252 0.000 -3.936) 5.106 5.465 ( 27.857 0.000 0.095) 27.857 5.695 ( 26.472 0.000 -17.412) 31.685 6.470 ( 14.792 0.000 25.648) 29.608 6.877 ( 7.434 0.000 6.049) 9.584 7.987 ( -3.909 0.000 12.855) 13.436 8.177 ( -18.741 0.000 -2.573) 18.917 8.416 ( -1.143 0.000 26.643) 26.667 8.879 ( -2.124 0.000 5.003) 5.435 12.301 ( 28.914 0.000 1.269) 28.942 12.487 ( 9.927 0.000 -15.229) 18.178 14.557 ( -24.366 0.000 0.908) 24.383 15.186 ( -21.300 0.000 0.229) 21.302 16.504 ( 5.654 0.000 -12.053) 13.313 16.975 ( -9.011 0.000 -7.555) 11.759 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( 20.639 0.000 9.459) 22.703 3.597 ( 17.511 0.000 1.066) 17.543 4.310 ( -7.148 0.000 -1.997) 7.422 4.428 ( -5.522 0.000 -1.747) 5.792 6.064 ( 30.535 0.000 -0.896) 30.548 6.202 ( 23.911 0.000 -10.744) 26.214 6.716 ( 10.034 0.000 23.643) 25.684 7.053 ( 8.598 0.000 0.868) 8.642 7.753 ( -23.126 0.000 -2.067) 23.219 7.782 ( -13.938 0.000 15.102) 20.551 8.540 ( 9.431 0.000 26.040) 27.695 8.849 ( -0.929 0.000 10.306) 10.348 12.740 ( 15.140 0.000 -12.202) 19.445 12.913 ( 31.234 0.000 0.864) 31.246 14.045 ( -25.635 0.000 -1.035) 25.655 14.711 ( -25.634 0.000 0.307) 25.636 16.572 ( 1.915 0.000 -7.055) 7.310 16.810 ( -7.264 0.000 -7.581) 10.499 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.742 ( 21.844 0.000 1.649) 21.906 3.905 ( 13.209 0.000 -0.036) 13.209 4.137 ( -9.962 0.000 -0.939) 10.007 4.162 ( -18.640 0.000 -2.838) 18.854 6.634 ( 17.404 0.000 -3.234) 17.702 6.675 ( 29.591 0.000 -1.310) 29.620 6.833 ( -1.009 0.000 9.217) 9.272 7.217 ( 9.561 0.000 8.956) 13.101 7.247 ( -26.873 0.000 -1.661) 26.925 7.477 ( -15.266 0.000 13.876) 20.630 8.717 ( 7.362 0.000 22.798) 23.957 8.820 ( -2.761 0.000 16.923) 17.147 13.097 ( 20.066 0.000 -8.327) 21.725 13.542 ( -23.801 0.000 -4.346) 24.195 13.546 ( 31.115 0.000 0.594) 31.121 14.157 ( -29.061 0.000 0.420) 29.064 16.611 ( 2.477 0.000 -5.732) 6.244 16.685 ( -4.994 0.000 -6.498) 8.195 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 13.400 13.400 21.019) 28.301 2.048 ( 29.701 29.701 15.124) 44.643 2.852 ( 9.922 9.922 46.418) 48.492 3.677 ( -2.651 -2.651 -9.169) 9.906 4.313 ( 17.837 17.837 -17.171) 30.515 5.011 ( 7.759 7.759 1.083) 11.026 5.312 ( 21.891 21.891 2.884) 31.093 6.427 ( 5.989 5.989 52.196) 52.879 8.041 ( -4.481 -4.481 -18.481) 19.537 8.744 ( -8.774 -8.774 -3.985) 13.032 9.018 ( 4.034 4.034 -2.896) 6.398 9.708 ( -27.264 -27.264 35.541) 52.439 10.921 ( -3.579 -3.579 3.713) 6.278 12.258 ( 0.996 0.996 -18.589) 18.643 14.589 ( 43.937 43.937 -33.419) 70.554 15.826 ( -12.101 -12.101 0.146) 17.114 16.153 ( 5.399 5.399 -4.271) 8.748 17.666 ( -9.041 -9.041 -1.417) 12.864 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 29.741 -3.431 17.360) 34.607 2.480 ( 14.378 10.600 29.637) 34.604 3.291 ( 30.532 21.642 15.153) 40.375 3.807 ( 15.544 -20.641 -7.153) 26.811 4.616 ( 10.067 12.213 -9.135) 18.274 5.205 ( 14.832 16.946 -2.981) 22.716 5.850 ( 27.188 22.439 3.268) 35.403 6.595 ( 9.932 5.072 45.837) 47.175 7.944 ( -4.152 -3.987 -12.881) 14.108 8.535 ( -12.111 -14.780 -3.180) 19.371 9.044 ( -7.585 1.490 12.462) 14.665 9.158 ( -17.569 2.239 20.133) 26.815 11.045 ( 13.769 -21.921 3.504) 26.123 12.278 ( 1.418 0.509 -18.527) 18.588 15.154 ( 5.830 10.073 -11.664) 16.477 15.564 ( -12.421 -19.713 -0.923) 23.318 16.322 ( 12.678 18.337 -16.392) 27.671 17.465 ( -9.721 1.012 -5.101) 11.025 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 24.509 -6.149 17.078) 30.498 2.794 ( 19.291 3.533 23.677) 30.745 3.860 ( 23.743 4.599 0.101) 24.184 4.287 ( 29.121 -19.092 -6.091) 35.350 4.722 ( 2.540 14.435 -0.042) 14.657 5.614 ( 23.674 17.290 -6.471) 30.021 6.345 ( 21.348 23.492 11.135) 33.639 6.784 ( 7.791 4.651 26.651) 28.153 7.906 ( 0.155 -5.731 -0.578) 5.762 8.255 ( -14.796 -18.447 -1.473) 23.693 8.675 ( -16.339 0.886 29.961) 34.138 9.086 ( -1.789 11.656 -0.352) 11.798 11.421 ( 22.611 -28.672 2.489) 36.599 12.332 ( 4.360 -1.066 -17.569) 18.133 14.932 ( -20.756 -7.481 0.449) 22.068 15.300 ( -16.201 -20.316 0.621) 25.992 16.597 ( 11.991 21.984 -17.466) 30.531 17.294 ( -7.266 10.111 -7.856) 14.722 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 18.432 -4.516 15.981) 24.810 3.244 ( 22.875 1.271 12.851) 26.269 4.223 ( 10.209 0.293 -4.745) 11.262 4.770 ( 8.731 -5.726 3.822) 11.118 4.866 ( 21.572 -2.072 -8.846) 23.408 6.098 ( 23.284 13.561 -3.523) 27.174 6.688 ( 11.911 19.391 23.014) 32.366 6.939 ( 9.931 7.426 1.002) 12.441 7.749 ( -18.593 -20.337 3.629) 27.793 8.117 ( 1.015 -4.804 8.912) 10.175 8.459 ( -3.539 3.278 26.523) 26.958 9.030 ( -3.561 12.134 2.316) 12.856 11.933 ( 27.641 -32.152 1.401) 42.423 12.466 ( 9.101 -2.790 -15.631) 18.301 14.455 ( -25.164 -11.737 0.429) 27.770 14.894 ( -23.524 -23.462 1.295) 33.249 16.770 ( 5.432 21.885 -10.888) 25.040 17.161 ( -6.167 16.205 -8.193) 19.177 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 18.356 -5.701 9.060) 21.249 3.647 ( 15.617 -0.694 8.445) 17.768 4.282 ( -1.108 8.696 -6.134) 10.699 4.799 ( -5.843 23.032 0.791) 23.774 5.392 ( 29.025 -37.237 -6.599) 47.672 6.521 ( 17.203 5.697 4.374) 18.642 6.868 ( 6.410 10.018 9.468) 15.201 7.165 ( 7.291 8.361 2.607) 11.395 7.335 ( -16.006 -17.306 4.856) 24.068 8.036 ( -8.849 7.702 13.302) 17.736 8.558 ( 9.916 2.241 24.098) 26.154 8.956 ( -3.490 9.894 7.072) 12.653 12.516 ( 29.377 -33.869 0.491) 44.837 12.708 ( 15.165 -5.094 -12.528) 20.319 13.944 ( -25.006 -11.669 -1.483) 27.635 14.370 ( -27.971 -27.973 0.566) 39.562 16.840 ( 2.121 22.429 -6.656) 23.492 17.042 ( -5.555 19.913 -7.014) 21.831 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( 16.011 -8.441 3.341) 18.406 3.780 ( -4.287 -9.446 3.621) 10.987 4.332 ( 8.710 21.831 -2.930) 23.686 4.581 ( -13.608 24.343 -1.377) 27.922 6.001 ( 30.244 -37.056 -2.738) 47.909 6.555 ( -20.799 -26.906 1.700) 34.050 6.929 ( 6.787 2.596 0.785) 7.309 7.052 ( -3.960 -0.467 9.763) 10.546 7.488 ( 15.379 20.039 8.819) 26.755 7.799 ( -14.227 16.419 11.246) 24.464 8.753 ( 8.386 3.797 20.077) 22.087 8.882 ( -4.505 6.283 13.788) 15.808 13.020 ( 20.306 -11.681 -6.580) 24.333 13.160 ( 29.034 -29.918 -2.182) 41.747 13.461 ( -22.204 -10.281 -4.161) 24.820 13.779 ( -30.127 -31.462 -0.337) 43.561 16.879 ( 2.281 22.751 -5.267) 23.464 16.943 ( -4.087 22.008 -5.685) 23.095 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 17.510 17.510 19.713) 31.651 2.627 ( 6.777 6.777 34.227) 35.544 3.499 ( -5.898 -5.898 -4.972) 9.710 3.874 ( 29.661 29.661 -3.303) 42.076 4.911 ( 14.404 14.404 -0.093) 20.370 5.492 ( 15.250 15.250 -1.450) 21.615 6.406 ( 28.081 28.081 -3.483) 39.865 6.744 ( 9.247 9.247 44.726) 46.599 7.842 ( -5.272 -5.272 -10.850) 13.164 8.200 ( -18.183 -18.183 -2.635) 25.849 8.923 ( -10.596 -10.596 31.703) 35.067 9.254 ( 4.422 4.422 1.081) 6.346 10.736 ( -5.653 -5.653 3.299) 8.649 12.276 ( -0.157 -0.157 -18.598) 18.600 15.099 ( -23.794 -23.794 0.279) 33.651 15.206 ( -7.940 -7.940 0.199) 11.231 16.722 ( 19.408 19.408 -18.362) 33.023 17.497 ( 1.977 1.977 -9.858) 10.246 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 22.901 8.760 19.090) 31.074 2.833 ( 15.041 2.262 27.489) 31.416 3.545 ( 10.267 -22.533 -3.005) 24.943 4.384 ( 17.963 16.893 -12.479) 27.636 5.180 ( 13.342 26.238 6.053) 30.051 5.869 ( 20.964 11.323 -0.727) 23.838 6.879 ( 15.102 22.572 18.519) 32.871 6.933 ( 10.929 11.686 12.609) 20.372 7.726 ( -14.577 -13.486 -2.154) 19.975 7.873 ( -4.040 -15.977 -0.439) 16.485 8.694 ( -10.417 1.219 29.198) 31.025 9.306 ( 0.679 9.380 0.091) 9.405 10.819 ( 12.364 -26.943 2.588) 29.757 12.293 ( 2.342 -2.277 -17.517) 17.819 14.564 ( -27.996 -27.942 0.298) 39.555 14.925 ( -19.417 -16.867 2.960) 25.890 17.050 ( 12.603 20.881 -12.094) 27.223 17.531 ( 1.019 12.022 -11.653) 16.774 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 17.367 5.961 17.380) 25.282 3.237 ( 22.435 -0.306 18.790) 29.265 3.884 ( 22.371 -32.597 -1.162) 39.552 4.592 ( 4.875 10.230 -11.182) 15.920 5.414 ( 6.800 29.960 0.236) 30.723 6.277 ( 17.862 6.331 4.862) 19.565 6.974 ( 2.464 9.374 15.674) 18.429 7.191 ( -5.492 -5.390 1.255) 7.797 7.336 ( -3.723 -0.898 0.991) 3.955 8.007 ( 9.486 -5.088 12.612) 16.581 8.561 ( -1.412 7.573 23.510) 24.740 9.283 ( -2.859 11.818 1.004) 12.201 11.175 ( 21.837 -39.315 1.385) 44.994 12.385 ( 7.031 -4.743 -15.663) 17.812 13.988 ( -28.731 -33.767 -0.130) 44.337 14.456 ( -26.303 -18.879 1.484) 32.410 17.238 ( 6.456 22.300 -6.863) 24.209 17.530 ( -1.154 18.462 -9.975) 21.016 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( 16.415 3.907 11.655) 20.507 3.613 ( 12.311 -0.153 13.085) 17.966 4.388 ( 24.529 -24.351 -0.273) 34.565 4.704 ( 10.365 0.677 -5.036) 11.544 5.388 ( -8.363 25.202 -4.242) 26.890 6.422 ( -13.261 -20.280 7.187) 25.274 6.862 ( -2.542 -4.332 -1.905) 5.372 7.073 ( 5.146 5.487 8.356) 11.243 7.574 ( 13.768 16.615 9.745) 23.676 8.111 ( 0.335 0.909 17.489) 17.515 8.665 ( 10.269 9.129 17.128) 21.958 9.197 ( -5.418 12.666 3.294) 14.165 11.670 ( 26.645 -45.990 0.272) 53.152 12.582 ( 12.476 -7.607 -13.142) 19.653 13.412 ( -28.273 -40.015 -0.475) 48.998 13.894 ( -28.477 -17.709 -1.644) 33.574 17.330 ( 3.172 23.915 -4.512) 24.543 17.489 ( -2.621 22.273 -7.062) 23.513 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.484 ( 13.748 2.070 7.142) 15.630 3.685 ( -4.666 0.330 7.420) 8.771 4.754 ( 14.712 14.453 -0.441) 20.629 5.002 ( -1.490 4.446 4.306) 6.366 5.297 ( 17.559 -17.490 -5.591) 25.406 5.889 ( -31.693 -35.385 0.754) 47.509 6.996 ( 8.476 4.790 4.859) 10.881 7.113 ( -2.190 4.955 4.734) 7.195 7.843 ( 12.385 13.860 13.556) 23.006 8.043 ( -6.833 8.191 15.930) 19.171 8.887 ( 10.455 9.712 12.422) 18.920 9.068 ( -7.473 11.486 7.431) 15.588 12.236 ( 28.994 -48.663 -0.175) 56.646 12.801 ( -18.313 -39.213 -2.890) 43.375 12.930 ( 7.899 -17.541 -7.339) 20.590 13.345 ( -24.924 -13.790 -5.871) 29.083 17.383 ( 2.366 24.784 -4.016) 25.218 17.433 ( -2.730 24.304 -4.868) 24.936 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 15.784 15.784 17.090) 28.113 2.940 ( 9.527 9.527 24.311) 27.795 3.250 ( -4.278 -4.278 1.684) 6.281 4.673 ( 10.419 10.419 -13.520) 19.997 5.690 ( 22.174 22.174 6.864) 32.101 6.124 ( 13.365 13.365 -0.067) 18.901 7.065 ( -3.624 -3.624 27.509) 27.983 7.203 ( 5.743 5.743 -4.754) 9.411 7.397 ( -9.730 -9.730 3.866) 14.294 7.773 ( 6.215 6.215 3.650) 9.517 8.725 ( 1.857 1.857 23.451) 23.598 9.449 ( 4.529 4.529 0.877) 6.465 10.440 ( -9.159 -9.159 1.721) 13.067 12.261 ( -0.422 -0.422 -16.637) 16.648 13.921 ( -34.152 -34.152 0.439) 48.300 14.542 ( -21.611 -21.611 1.751) 30.612 17.405 ( 14.224 14.224 -6.233) 21.059 17.741 ( 8.282 8.282 -12.509) 17.136 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.984 ( 13.301 -0.595 11.328) 17.481 3.218 ( 16.375 -2.096 15.175) 22.424 3.413 ( 17.695 -1.453 12.262) 21.577 4.816 ( 4.885 9.615 -9.713) 14.514 5.964 ( 1.882 21.686 0.601) 21.775 6.279 ( -5.167 -12.278 5.554) 14.432 6.818 ( -6.000 -8.478 7.196) 12.636 7.171 ( -1.084 8.166 0.273) 8.242 7.553 ( 14.644 8.838 13.965) 22.081 7.970 ( 9.786 2.198 13.799) 17.059 8.782 ( 4.474 13.871 14.006) 20.214 9.486 ( -0.637 8.087 1.182) 8.198 10.454 ( 9.497 -30.144 1.129) 31.625 12.290 ( 3.419 -4.440 -15.388) 16.377 13.219 ( -34.847 -40.329 0.332) 53.300 14.058 ( -25.836 -21.377 -0.993) 33.548 17.631 ( 8.466 16.423 -3.297) 18.769 17.858 ( 3.428 13.467 -9.930) 17.080 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.293 ( 16.376 0.373 10.049) 19.217 3.613 ( 21.045 -11.415 11.825) 26.703 3.771 ( 16.451 -6.905 9.646) 20.282 4.928 ( 7.448 10.734 -4.090) 13.690 5.690 ( -26.817 -18.519 -0.212) 32.591 5.967 ( -18.133 1.076 6.403) 19.260 6.926 ( 10.241 7.113 6.612) 14.113 7.227 ( 3.845 8.695 -0.174) 9.509 7.839 ( 13.118 10.845 14.294) 22.226 8.126 ( 5.463 1.749 17.533) 18.447 8.923 ( 9.218 15.393 7.921) 19.613 9.433 ( -4.457 10.238 1.900) 11.327 10.767 ( 20.318 -41.555 0.210) 46.257 12.377 ( -1.841 -19.038 -10.911) 22.020 12.557 ( -23.287 -35.686 -2.690) 42.697 13.527 ( -26.029 -19.688 -4.422) 32.934 17.760 ( 4.647 18.286 -2.474) 19.029 17.891 ( 0.087 16.855 -6.522) 18.073 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( 13.188 6.788 8.997) 17.348 3.781 ( -3.121 8.173 10.810) 13.907 4.286 ( 32.517 -36.567 3.695) 49.073 4.938 ( -25.337 -26.096 2.737) 36.476 5.273 ( 6.481 2.034 2.000) 7.081 5.591 ( -18.744 11.976 4.923) 22.782 7.122 ( 8.366 7.410 5.028) 12.255 7.242 ( -2.902 7.489 2.187) 8.324 8.068 ( 8.959 9.782 14.758) 19.843 8.174 ( -1.236 6.081 15.651) 16.836 9.126 ( 10.149 12.998 5.513) 17.388 9.310 ( -7.718 11.666 3.507) 14.421 11.248 ( 26.927 -47.375 -0.386) 54.495 11.839 ( -31.168 -48.773 -0.408) 57.883 12.671 ( 14.708 -13.189 -11.076) 22.648 13.039 ( -21.603 -16.858 -8.040) 28.557 17.831 ( 2.654 19.161 -2.748) 19.538 17.874 ( -1.562 18.722 -4.009) 19.210 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( -7.553 -7.553 3.550) 11.256 3.420 ( 14.237 14.237 16.596) 26.092 3.640 ( 17.248 17.248 19.531) 31.248 4.965 ( 5.763 5.763 -6.781) 10.602 5.715 ( -33.647 -33.647 3.371) 47.704 6.259 ( 1.934 1.934 5.521) 6.161 6.885 ( 9.107 9.107 10.535) 16.639 7.294 ( 5.500 5.500 -1.310) 7.887 7.783 ( 14.487 14.487 10.051) 22.820 8.061 ( 6.134 6.134 17.816) 19.816 9.062 ( 11.999 11.999 5.460) 17.826 9.601 ( 2.905 2.905 1.884) 4.520 10.028 ( -10.390 -10.390 0.759) 14.713 12.194 ( -9.283 -9.283 -12.912) 18.414 12.429 ( -32.658 -32.658 -1.865) 46.223 13.592 ( -24.415 -24.415 -3.923) 34.749 17.901 ( 10.507 10.507 -1.778) 14.966 18.066 ( 7.245 7.245 -7.628) 12.774 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( 14.675 -27.752 4.325) 31.690 3.726 ( 15.746 15.632 14.927) 26.741 3.943 ( 9.062 11.396 16.146) 21.741 4.969 ( -29.901 -25.989 4.038) 39.822 5.130 ( 3.495 -4.282 0.794) 5.584 6.109 ( -14.357 1.651 8.982) 17.016 7.087 ( 10.101 8.074 10.974) 16.960 7.397 ( 3.093 7.430 0.537) 8.066 8.076 ( 13.222 13.290 6.612) 19.879 8.211 ( 8.008 6.971 14.513) 17.982 9.238 ( 6.539 14.884 2.797) 16.496 9.600 ( -2.331 6.180 1.766) 6.838 10.051 ( 10.697 -28.168 0.290) 30.132 11.581 ( -36.216 -43.203 -0.723) 56.379 12.270 ( 2.485 -8.089 -13.675) 16.081 13.100 ( -23.515 -22.139 -7.035) 33.054 18.064 ( 5.897 11.936 -1.458) 13.393 18.162 ( 2.573 10.115 -4.884) 11.523 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( 28.966 -35.699 3.286) 46.090 3.852 ( -19.595 -15.440 4.993) 25.442 4.045 ( 14.588 12.341 14.327) 23.882 4.373 ( -21.322 -8.593 14.260) 27.052 5.385 ( 17.037 3.248 6.063) 18.373 5.760 ( -18.968 2.952 9.667) 21.493 7.273 ( 7.937 6.935 8.659) 13.640 7.391 ( -3.428 6.660 5.129) 9.079 8.284 ( 6.728 12.042 6.958) 15.449 8.329 ( 2.397 9.645 8.605) 13.146 9.377 ( 7.448 11.191 2.742) 13.720 9.517 ( -5.825 8.619 2.214) 10.636 10.382 ( 21.278 -37.186 -0.666) 42.849 10.903 ( -30.168 -42.886 -0.762) 52.440 12.394 ( 9.912 -13.754 -12.501) 21.064 12.675 ( -17.867 -18.687 -10.066) 27.745 18.150 ( 2.778 12.447 -1.797) 12.879 18.182 ( -0.402 11.865 -2.857) 12.211 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -6.158 -6.158 6.782) 11.038 3.874 ( -26.391 -26.391 2.916) 37.436 4.064 ( 17.025 17.025 15.594) 28.685 4.572 ( -0.706 -0.706 25.933) 25.952 5.184 ( 5.020 5.020 -1.300) 7.217 6.003 ( -11.029 -11.029 11.703) 19.499 7.246 ( 7.816 7.816 13.946) 17.796 7.500 ( 2.371 2.371 6.006) 6.878 8.348 ( 12.364 12.364 -1.198) 17.526 8.393 ( 9.887 9.887 7.291) 15.770 9.488 ( 8.062 8.062 1.010) 11.446 9.670 ( -6.709 -6.709 -0.328) 9.494 9.684 ( 1.322 1.322 2.666) 3.256 10.767 ( -36.501 -36.501 -1.018) 51.630 12.146 ( -3.756 -3.756 -14.137) 15.102 12.662 ( -20.341 -20.341 -9.550) 30.311 18.249 ( 6.613 6.613 -1.082) 9.414 18.308 ( 4.644 4.644 -3.061) 7.247 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 20.208 -27.663 6.549) 34.878 3.193 ( -34.430 -37.106 3.732) 50.756 4.383 ( 13.747 18.132 17.858) 28.925 4.579 ( -4.465 16.726 23.530) 29.213 5.382 ( 14.652 -2.832 5.328) 15.846 5.713 ( -16.559 -6.898 11.110) 21.100 7.395 ( 6.523 5.264 13.261) 15.688 7.493 ( -2.839 3.282 10.715) 11.561 8.535 ( 5.375 11.686 -2.241) 13.056 8.547 ( 4.112 10.896 0.167) 11.647 9.555 ( 4.265 5.299 1.898) 7.062 9.650 ( -2.845 4.146 1.755) 5.326 9.793 ( 11.076 -19.078 -0.390) 22.064 10.142 ( -24.480 -31.732 -1.551) 40.108 12.141 ( 3.843 -10.500 -13.483) 17.516 12.314 ( -13.312 -16.138 -11.820) 24.028 18.341 ( 2.632 6.691 -1.144) 7.281 18.360 ( 0.706 6.048 -1.751) 6.336 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -2.130 -2.130 8.955) 9.448 2.540 ( -24.836 -24.836 7.353) 35.885 4.719 ( 13.741 13.741 22.940) 30.065 4.840 ( 4.844 4.844 29.678) 30.459 5.343 ( 2.320 2.320 1.294) 3.528 5.515 ( -11.540 -11.540 8.058) 18.201 7.485 ( 3.464 3.464 14.977) 15.758 7.524 ( -0.208 -0.208 14.176) 14.179 8.713 ( 5.056 5.056 -6.323) 9.545 8.717 ( 4.702 4.702 -5.299) 8.503 9.501 ( -1.885 -1.885 -2.323) 3.536 9.647 ( -15.972 -15.972 -2.476) 22.723 9.695 ( 2.373 2.373 2.719) 4.319 9.715 ( 0.312 0.312 3.165) 3.196 12.003 ( -2.434 -2.434 -13.718) 14.143 12.061 ( -8.169 -8.169 -13.107) 17.472 18.429 ( 2.245 2.245 -0.848) 3.287 18.436 ( 1.608 1.608 -1.032) 2.497 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -0.000 -0.000 19.374) 19.374 1.489 ( 0.000 0.000 19.374) 19.374 3.476 ( 0.000 -0.000 -12.077) 12.077 3.476 ( 0.000 0.000 -12.077) 12.077 3.996 ( 0.000 0.000 54.442) 54.442 4.909 ( -0.000 0.000 1.737) 1.737 4.909 ( -0.000 -0.000 1.737) 1.737 7.428 ( 0.000 0.000 51.514) 51.514 7.602 ( 0.000 0.000 -29.868) 29.868 8.827 ( 0.000 0.000 -3.940) 3.940 8.827 ( 0.000 0.000 -3.940) 3.940 11.066 ( 0.000 0.000 2.729) 2.729 11.066 ( 0.000 0.000 2.729) 2.729 11.800 ( 0.000 0.000 -22.757) 22.757 12.702 ( -0.000 0.000 2.149) 2.149 16.073 ( -0.000 -0.000 0.092) 0.092 16.073 ( 0.000 -0.000 0.092) 0.092 17.926 ( 0.000 0.000 -0.067) 0.067 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 21.000 0.000 15.704) 26.222 1.875 ( 32.789 0.000 15.472) 36.256 3.596 ( 11.543 0.000 -11.399) 16.223 3.652 ( 14.840 0.000 -5.656) 15.881 3.855 ( -6.195 0.000 34.021) 34.580 4.907 ( -0.044 0.000 1.879) 1.879 5.264 ( 28.309 0.000 11.127) 30.417 7.446 ( -0.479 0.000 40.205) 40.208 7.608 ( 3.146 0.000 -17.668) 17.946 8.788 ( -3.956 0.000 -3.762) 5.459 8.857 ( 2.561 0.000 -3.280) 4.161 10.462 ( -40.585 0.000 14.655) 43.150 11.149 ( 8.188 0.000 2.547) 8.575 11.807 ( 0.654 0.000 -22.772) 22.782 13.516 ( 58.322 0.000 -12.718) 59.693 16.016 ( -5.591 0.000 0.099) 5.592 16.019 ( -5.429 0.000 -1.003) 5.521 17.780 ( -13.291 0.000 0.718) 13.310 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 27.531 0.000 9.886) 29.252 2.582 ( 32.454 0.000 14.252) 35.445 3.740 ( 3.811 0.000 27.036) 27.303 3.907 ( 17.820 0.000 -9.796) 20.335 4.172 ( 27.992 0.000 -15.304) 31.902 4.922 ( 2.218 0.000 2.243) 3.155 5.871 ( 29.699 0.000 16.241) 33.850 7.362 ( -6.531 0.000 12.227) 13.862 7.788 ( 13.516 0.000 12.431) 18.363 8.663 ( -8.437 0.000 -3.310) 9.063 8.906 ( 1.725 0.000 -1.771) 2.473 9.722 ( -31.525 0.000 20.582) 37.649 11.396 ( 16.271 0.000 2.092) 16.405 11.837 ( 2.735 0.000 -22.357) 22.524 14.588 ( 42.364 0.000 -15.535) 45.122 15.848 ( -11.077 0.000 0.119) 11.078 15.861 ( -8.906 0.000 -7.108) 11.395 17.462 ( -16.347 0.000 1.748) 16.440 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 25.549 0.000 5.545) 26.144 3.058 ( 14.737 0.000 19.711) 24.611 3.976 ( 17.248 0.000 4.851) 17.917 4.231 ( 11.727 0.000 -7.266) 13.795 4.791 ( 32.316 0.000 -12.255) 34.562 5.055 ( 13.004 0.000 1.857) 13.136 6.425 ( 24.877 0.000 16.587) 29.899 7.224 ( -6.356 0.000 10.810) 12.541 8.103 ( 16.122 0.000 18.211) 24.322 8.444 ( -13.325 0.000 -2.756) 13.607 8.900 ( -3.570 0.000 0.311) 3.583 9.214 ( -17.382 0.000 20.439) 26.831 11.799 ( 23.384 0.000 1.555) 23.436 11.932 ( 7.022 0.000 -20.976) 22.120 14.989 ( -6.121 0.000 2.816) 6.738 15.570 ( -16.341 0.000 0.153) 16.342 15.848 ( 11.879 0.000 -23.586) 26.409 17.164 ( -12.971 0.000 1.902) 13.110 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( 20.847 0.000 2.778) 21.031 3.276 ( 9.141 0.000 16.352) 18.734 4.257 ( 7.339 0.000 -10.127) 12.507 4.337 ( -0.297 0.000 -3.834) 3.845 5.451 ( 32.602 0.000 -6.467) 33.238 5.467 ( 26.214 0.000 0.069) 26.215 6.870 ( 18.565 0.000 11.569) 21.874 7.140 ( -0.931 0.000 17.381) 17.406 8.125 ( -18.191 0.000 -2.240) 18.328 8.316 ( -0.043 0.000 19.124) 19.124 8.802 ( 0.885 0.000 8.852) 8.896 9.056 ( -1.189 0.000 12.973) 13.027 12.133 ( 13.008 0.000 -18.195) 22.367 12.327 ( 28.444 0.000 1.091) 28.465 14.602 ( -26.152 0.000 3.461) 26.380 15.190 ( -21.237 0.000 0.201) 21.238 16.144 ( 13.123 0.000 -19.459) 23.470 16.931 ( -10.352 0.000 0.994) 10.399 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.474 ( 10.894 0.000 7.290) 13.108 3.620 ( 16.122 0.000 1.100) 16.159 4.242 ( -7.786 0.000 -14.370) 16.343 4.268 ( -5.761 0.000 -1.940) 6.079 6.046 ( 29.987 0.000 -0.774) 29.997 6.085 ( 29.459 0.000 -2.016) 29.528 7.049 ( -0.403 0.000 4.086) 4.105 7.285 ( 13.544 0.000 22.847) 26.560 7.712 ( -22.683 0.000 -1.808) 22.755 8.122 ( -14.455 0.000 16.842) 22.195 8.962 ( 9.984 0.000 13.788) 17.023 9.080 ( 2.803 0.000 12.349) 12.663 12.461 ( 19.480 0.000 -14.001) 23.990 12.930 ( 30.910 0.000 0.749) 30.919 14.035 ( -29.014 0.000 0.088) 29.014 14.717 ( -25.543 0.000 0.268) 25.544 16.344 ( 7.232 0.000 -12.450) 14.398 16.739 ( -8.686 0.000 -0.934) 8.736 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.722 ( 13.592 0.000 -2.466) 13.814 3.905 ( 12.210 0.000 0.007) 12.210 4.007 ( -13.969 0.000 -10.521) 17.488 4.118 ( -9.002 0.000 -0.884) 9.045 6.612 ( 21.997 0.000 0.267) 21.998 6.649 ( 29.241 0.000 -1.145) 29.264 6.944 ( -10.561 0.000 2.647) 10.888 7.214 ( -26.507 0.000 -1.455) 26.547 7.550 ( 12.779 0.000 19.543) 23.350 7.822 ( -14.417 0.000 17.675) 22.809 9.113 ( 4.338 0.000 14.699) 15.326 9.136 ( 1.668 0.000 13.393) 13.496 12.912 ( 24.937 0.000 -8.927) 26.487 13.453 ( -28.197 0.000 -3.989) 28.478 13.558 ( 30.903 0.000 0.518) 30.908 14.165 ( -28.924 0.000 0.367) 28.926 16.465 ( 5.387 0.000 -7.307) 9.078 16.583 ( -6.683 0.000 -3.667) 7.623 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 12.263 12.263 18.093) 25.062 2.295 ( 29.648 29.648 10.309) 43.177 3.465 ( -0.948 -0.948 -10.863) 10.945 3.732 ( -6.863 -6.863 33.694) 35.064 4.010 ( 21.912 21.912 -10.810) 32.819 5.033 ( 6.549 6.549 0.972) 9.313 5.479 ( 22.175 22.175 13.956) 34.326 7.503 ( 3.496 3.496 49.378) 49.625 7.575 ( -0.930 -0.930 -26.236) 26.269 8.667 ( -8.128 -8.128 -3.309) 11.962 8.954 ( 5.455 5.455 -2.890) 8.239 10.256 ( -22.663 -22.663 18.686) 37.100 10.992 ( -3.430 -3.430 3.008) 5.707 11.817 ( 0.635 0.635 -23.200) 23.218 14.082 ( 44.538 44.538 -16.698) 65.162 15.829 ( -12.059 -12.059 0.127) 17.054 16.084 ( -0.150 -0.150 -2.680) 2.688 17.670 ( -9.842 -9.842 1.009) 13.956 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 26.147 1.578 15.343) 30.357 2.879 ( 24.528 20.668 11.685) 34.137 3.561 ( 8.857 -12.178 -1.470) 15.130 3.735 ( 10.705 -8.680 8.102) 15.987 4.461 ( 20.270 22.858 -4.294) 30.851 5.168 ( 9.689 16.366 -0.892) 19.039 6.025 ( 28.485 15.792 14.390) 35.607 7.424 ( -7.112 6.067 8.377) 12.553 7.744 ( 13.673 -4.069 16.756) 22.006 8.472 ( -11.349 -14.139 -2.736) 18.336 9.045 ( 3.297 8.808 -1.578) 9.537 9.697 ( -28.013 -3.229 21.215) 35.288 11.114 ( 13.099 -21.250 2.914) 25.132 11.841 ( 2.140 -0.079 -22.828) 22.929 14.915 ( 30.106 25.080 -10.360) 40.530 15.545 ( -14.794 -18.607 -0.978) 23.791 16.028 ( -3.352 6.444 -10.994) 13.177 17.445 ( -10.955 -1.192 1.408) 11.109 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 25.342 -1.037 12.964) 28.484 3.215 ( 11.039 8.856 17.006) 22.124 3.835 ( 17.108 -8.877 -2.283) 19.409 4.117 ( 23.394 -18.111 -10.411) 31.364 4.742 ( 7.758 20.453 1.701) 21.941 5.513 ( 24.070 22.604 -3.183) 33.173 6.561 ( 23.913 13.471 12.481) 30.151 7.277 ( -6.540 5.594 10.203) 13.348 8.044 ( 10.692 -6.642 17.909) 21.890 8.220 ( -9.523 -16.258 -0.163) 18.842 9.075 ( -1.740 12.303 -0.323) 12.429 9.214 ( -17.629 0.100 20.675) 27.171 11.470 ( 21.475 -27.952 2.063) 35.309 11.921 ( 6.187 -1.421 -21.298) 22.224 14.971 ( -19.409 -7.743 3.594) 21.203 15.322 ( -12.662 -15.817 1.764) 20.337 16.129 ( 14.356 21.989 -24.631) 36.004 17.255 ( -7.910 8.265 1.463) 11.533 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 15.129 -1.882 13.990) 20.691 3.459 ( 14.757 7.226 8.172) 18.351 4.103 ( 6.958 -1.155 -6.803) 9.800 4.609 ( 22.322 -15.931 -13.105) 30.394 4.848 ( 6.457 5.552 2.180) 8.790 6.059 ( 28.205 22.561 -0.409) 36.120 6.960 ( 13.001 7.130 4.418) 15.472 7.211 ( 2.708 8.951 19.861) 21.952 7.807 ( -19.348 -22.584 1.757) 29.791 8.388 ( 8.468 0.284 18.091) 19.976 8.892 ( -6.471 6.240 12.399) 15.315 9.110 ( -0.232 6.301 7.185) 9.559 11.961 ( 26.717 -32.152 1.125) 41.819 12.104 ( 12.149 -3.033 -18.477) 22.321 14.479 ( -26.991 -13.918 1.783) 30.421 14.928 ( -24.358 -21.068 2.070) 32.272 16.427 ( 12.642 24.044 -18.624) 32.937 17.112 ( -6.666 15.448 0.794) 16.844 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 10.956 -2.689 9.215) 14.567 3.757 ( 11.671 3.998 2.161) 12.524 4.144 ( -0.061 7.893 -7.170) 10.664 4.688 ( -7.007 25.615 -9.385) 28.165 5.312 ( 31.483 -39.426 -1.116) 50.467 6.598 ( 24.103 17.645 2.811) 30.003 6.969 ( -10.529 -10.283 0.767) 14.737 7.438 ( -3.404 -2.729 13.875) 14.545 7.441 ( 4.201 2.554 10.255) 11.372 8.337 ( -10.777 12.243 15.468) 22.478 8.957 ( 8.853 -0.247 13.454) 16.107 9.123 ( 1.492 4.602 9.320) 10.501 12.415 ( 18.637 -4.541 -14.059) 23.782 12.533 ( 29.554 -35.447 0.146) 46.152 13.920 ( -27.858 -12.732 -0.753) 30.639 14.383 ( -29.043 -27.727 0.697) 40.159 16.624 ( 7.276 23.909 -11.650) 27.573 16.979 ( -6.421 20.248 -0.737) 21.254 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( 11.057 -3.975 2.188) 11.951 3.799 ( -6.748 -5.432 -1.406) 8.776 4.251 ( 10.784 22.134 -4.409) 25.013 4.489 ( -11.602 24.887 -6.168) 28.143 5.958 ( 31.556 -37.169 -1.233) 48.773 6.557 ( -26.740 -29.959 -0.853) 40.166 7.012 ( 15.566 9.999 4.634) 19.072 7.244 ( -8.282 1.033 7.162) 10.998 7.748 ( 15.538 17.818 15.431) 28.232 8.063 ( -15.253 17.614 13.951) 27.157 9.109 ( 5.045 -0.165 13.531) 14.442 9.152 ( 0.414 1.773 11.835) 11.974 12.847 ( 23.829 -6.687 -9.022) 26.343 13.141 ( 29.535 -36.094 -0.198) 46.638 13.370 ( -25.482 -9.926 -4.353) 27.691 13.774 ( -30.863 -33.527 -0.171) 45.570 16.746 ( 5.346 23.875 -6.602) 25.342 16.856 ( -5.757 22.944 -3.130) 23.861 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 17.216 17.216 17.206) 29.813 3.189 ( 7.873 7.873 19.968) 22.862 3.373 ( -3.491 -3.491 -7.206) 8.736 3.797 ( 14.428 14.428 -4.218) 20.836 4.952 ( 23.160 23.160 3.734) 32.965 5.454 ( 13.900 13.900 -1.902) 19.749 6.460 ( 24.236 24.236 8.791) 35.385 7.558 ( 0.809 0.809 -16.739) 16.778 7.688 ( 5.324 5.324 44.064) 44.703 8.149 ( -17.628 -17.628 -2.145) 25.022 9.195 ( 5.477 5.477 0.264) 7.751 9.546 ( -12.208 -12.208 21.059) 27.232 10.798 ( -6.304 -6.304 2.500) 9.259 11.842 ( 0.683 0.683 -22.421) 22.442 15.104 ( -23.714 -23.714 0.236) 33.538 15.251 ( 0.916 0.916 4.755) 4.928 16.237 ( 17.152 17.152 -25.317) 35.062 17.436 ( 0.445 0.445 0.983) 1.167 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 22.873 9.109 16.556) 29.669 3.302 ( 6.547 1.289 17.710) 18.925 3.468 ( 12.680 -19.233 -4.536) 23.479 4.134 ( 15.161 13.389 -11.318) 23.178 5.286 ( 9.428 29.724 3.803) 31.414 5.846 ( 24.957 11.740 -0.688) 27.589 6.899 ( 17.223 16.492 2.834) 24.013 7.476 ( -3.267 14.805 8.448) 17.356 7.733 ( -19.691 -22.437 1.890) 29.912 7.993 ( 16.270 -6.565 21.948) 28.099 9.200 ( -10.132 -0.853 17.271) 20.042 9.319 ( -2.892 10.056 2.879) 10.853 10.868 ( 11.435 -27.663 1.921) 29.995 11.887 ( 4.210 -1.498 -20.804) 21.278 14.572 ( -28.199 -28.360 0.419) 39.995 15.017 ( -20.770 -16.897 6.010) 27.441 16.641 ( 19.476 26.269 -23.010) 39.985 17.454 ( 0.910 10.395 0.759) 10.463 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( 13.525 6.043 16.370) 22.078 3.536 ( 16.261 2.083 9.864) 19.132 3.852 ( 24.442 -29.764 -1.993) 38.565 4.359 ( 7.916 11.319 -10.661) 17.448 5.372 ( -0.594 30.418 -3.373) 30.611 6.371 ( 24.953 9.651 4.181) 27.079 7.031 ( -9.121 -3.271 -2.049) 9.904 7.330 ( -12.329 -19.124 2.250) 22.865 7.561 ( 10.901 21.748 18.022) 30.275 8.336 ( 14.926 -4.049 20.290) 25.512 8.984 ( -7.274 3.523 16.393) 18.278 9.303 ( -1.127 11.042 0.963) 11.141 11.200 ( 20.528 -39.448 0.860) 44.478 12.026 ( 9.752 -4.465 -18.185) 21.112 13.986 ( -29.380 -33.514 -0.038) 44.569 14.500 ( -29.326 -20.881 2.669) 36.100 16.965 ( 12.515 26.691 -15.701) 33.400 17.458 ( -0.642 17.321 0.301) 17.335 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.412 ( 10.328 5.289 11.024) 16.005 3.804 ( 6.775 4.011 5.595) 9.658 4.379 ( 22.504 -11.539 -0.523) 25.295 4.575 ( 20.000 -8.704 -6.996) 22.907 5.267 ( -9.325 28.886 -6.031) 30.947 6.525 ( -27.185 -27.684 1.340) 38.823 6.855 ( 15.475 6.850 2.944) 17.178 7.273 ( 0.883 -2.298 7.459) 7.855 7.842 ( 15.052 21.325 15.236) 30.224 8.496 ( -0.265 3.471 19.745) 20.049 8.973 ( 6.015 2.480 11.407) 13.132 9.268 ( -2.020 9.300 3.594) 10.172 11.673 ( 25.959 -46.183 -0.010) 52.979 12.286 ( 15.989 -8.062 -14.714) 23.176 13.399 ( -28.584 -38.746 -0.707) 48.154 13.866 ( -32.637 -21.118 -0.941) 38.885 17.159 ( 7.215 26.630 -9.647) 29.228 17.426 ( -2.529 22.014 -0.703) 22.170 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.620 ( 10.041 5.299 5.827) 12.762 3.793 ( -6.111 4.676 3.391) 8.409 4.722 ( 15.527 20.926 -2.442) 26.172 5.023 ( -13.562 24.387 -3.188) 28.086 5.187 ( 34.018 -34.599 -2.855) 48.605 5.883 ( -33.980 -34.611 -0.978) 48.513 7.130 ( 10.132 3.745 6.721) 12.722 7.262 ( -3.071 1.068 7.419) 8.100 8.139 ( 13.923 18.261 14.725) 27.279 8.382 ( -9.587 12.448 16.387) 22.703 9.124 ( 6.797 2.296 9.535) 11.933 9.221 ( -3.082 5.447 6.960) 9.360 12.233 ( 28.891 -48.937 -0.093) 56.829 12.663 ( 17.990 -15.343 -9.297) 25.406 12.838 ( -23.705 -41.673 -1.965) 47.984 13.221 ( -30.061 -16.984 -5.695) 34.993 17.276 ( 4.759 26.285 -5.335) 27.240 17.361 ( -3.742 24.918 -2.481) 25.319 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 4.271 4.271 7.354) 9.516 3.337 ( 9.642 9.642 7.114) 15.380 3.353 ( 5.098 5.098 15.191) 16.816 4.418 ( 12.631 12.631 -10.638) 20.790 5.833 ( 19.345 19.345 6.692) 28.164 6.075 ( 14.987 14.987 -3.566) 21.493 7.131 ( 6.239 6.239 -2.339) 9.128 7.233 ( -25.930 -25.930 -1.647) 36.707 7.839 ( 14.987 14.987 2.635) 21.358 7.940 ( 6.370 6.370 36.300) 37.401 9.151 ( -3.997 -3.997 16.597) 17.533 9.473 ( 4.667 4.667 1.630) 6.799 10.471 ( -9.838 -9.838 1.113) 13.958 11.877 ( 0.879 0.879 -19.650) 19.690 13.929 ( -34.138 -34.138 0.326) 48.280 14.597 ( -24.522 -24.522 3.358) 34.842 17.118 ( 20.153 20.153 -17.432) 33.408 17.646 ( 8.185 8.185 0.261) 11.579 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( 12.635 -19.314 2.813) 23.251 3.497 ( 10.597 6.444 11.838) 17.146 3.699 ( 19.547 11.463 12.938) 26.094 4.628 ( 9.023 12.458 -8.000) 17.338 5.957 ( -3.656 24.584 -0.843) 24.868 6.403 ( 1.056 -12.886 6.075) 14.285 6.773 ( -7.666 -7.175 -6.766) 12.491 7.213 ( 2.951 1.805 1.257) 3.681 7.993 ( 8.866 17.955 21.582) 29.442 8.282 ( 16.999 0.594 18.660) 25.249 9.063 ( -3.351 4.547 12.041) 13.300 9.509 ( -0.595 8.795 0.921) 8.863 10.475 ( 8.851 -30.418 0.786) 31.689 11.937 ( 5.299 -4.026 -17.926) 19.121 13.224 ( -35.209 -40.283 0.122) 53.501 14.046 ( -29.441 -24.559 -0.176) 38.340 17.447 ( 12.629 20.401 -11.786) 26.733 17.774 ( 4.429 13.480 -0.124) 14.189 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( 17.526 -15.539 4.810) 23.911 3.806 ( 20.892 -6.987 8.058) 23.457 3.987 ( 7.203 10.219 9.353) 15.614 4.847 ( 13.864 13.832 -3.552) 19.904 5.704 ( -22.287 -4.594 1.814) 22.828 6.017 ( -22.333 -3.248 -1.435) 22.613 6.988 ( 13.967 6.477 0.681) 15.411 7.280 ( 3.150 2.658 3.393) 5.338 8.210 ( 11.669 13.733 19.577) 26.609 8.525 ( 6.367 1.155 20.697) 21.685 9.075 ( 5.074 7.781 5.985) 11.050 9.466 ( -3.461 9.445 1.067) 10.116 10.770 ( 19.433 -41.441 0.078) 45.771 12.096 ( 10.028 -10.981 -14.821) 20.996 12.527 ( -32.899 -44.429 -0.838) 55.291 13.436 ( -30.137 -22.681 -4.049) 37.935 17.643 ( 7.248 20.705 -7.252) 23.105 17.826 ( 0.848 17.161 -0.718) 17.197 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.756 ( 12.901 2.960 5.755) 14.433 3.959 ( -6.379 9.925 6.497) 13.469 4.375 ( 31.675 -29.323 4.687) 43.418 4.999 ( -20.832 -22.752 2.888) 30.984 5.297 ( 5.982 9.916 0.655) 11.600 5.623 ( -18.297 18.944 -1.660) 26.390 7.208 ( 7.785 4.559 3.017) 9.513 7.303 ( -1.573 3.449 3.189) 4.953 8.428 ( 9.139 9.976 18.851) 23.203 8.553 ( -2.850 5.215 19.933) 20.800 9.225 ( 8.235 7.892 3.447) 11.915 9.371 ( -5.954 8.883 2.061) 10.890 11.240 ( 26.817 -47.575 -0.296) 54.613 11.833 ( -31.056 -48.788 -0.115) 57.834 12.420 ( 17.750 -15.030 -12.451) 26.382 12.864 ( -25.718 -19.253 -8.336) 33.190 17.755 ( 4.092 20.561 -4.005) 21.343 17.815 ( -1.846 19.471 -1.905) 19.651 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -6.107 -6.107 2.246) 8.924 3.710 ( 12.755 12.755 11.098) 21.179 4.018 ( 16.884 16.884 16.033) 28.761 4.837 ( 8.939 8.939 -5.445) 13.764 5.816 ( -30.801 -30.801 6.362) 44.022 6.357 ( 4.788 4.788 3.885) 7.806 6.866 ( 11.780 11.780 -9.235) 19.048 7.281 ( 4.677 4.677 -0.131) 6.615 8.218 ( 7.399 7.399 27.552) 29.472 8.424 ( 10.458 10.458 16.419) 22.097 9.165 ( 5.262 5.262 3.990) 8.444 9.639 ( 3.312 3.312 1.788) 5.013 10.042 ( -10.688 -10.688 0.531) 15.125 11.874 ( -2.205 -2.205 -16.798) 17.085 12.407 ( -39.398 -39.398 -0.657) 55.721 13.512 ( -27.850 -27.850 -3.510) 39.541 17.784 ( 13.120 13.120 -8.019) 20.213 17.994 ( 8.256 8.256 -0.352) 11.681 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 14.786 -25.125 3.283) 29.337 3.998 ( 15.426 15.998 10.976) 24.786 4.216 ( -1.192 5.674 9.798) 11.386 4.997 ( -2.403 -0.703 -0.884) 2.655 5.264 ( -10.405 -15.235 11.230) 21.598 6.260 ( -12.074 8.543 5.099) 15.645 7.133 ( 12.250 8.499 -5.134) 15.769 7.379 ( 4.049 6.700 -1.636) 7.998 8.392 ( 9.489 6.032 21.794) 24.523 8.587 ( 5.212 4.563 20.246) 21.398 9.275 ( 6.141 11.273 0.118) 12.838 9.629 ( -2.848 6.477 0.985) 7.144 10.058 ( 9.795 -27.948 0.311) 29.617 11.567 ( -34.630 -42.101 -0.485) 54.515 11.954 ( 1.900 -10.168 -16.131) 19.163 12.949 ( -27.118 -25.104 -7.065) 37.623 17.989 ( 7.513 13.594 -4.962) 16.305 18.110 ( 3.432 10.982 -0.617) 11.522 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.358 ( 27.491 -33.411 2.673) 43.349 3.923 ( -25.184 -23.492 2.395) 34.523 4.319 ( 15.889 15.695 11.361) 25.057 4.648 ( -17.670 4.883 11.150) 21.457 5.535 ( 20.615 7.675 8.091) 23.438 5.940 ( -18.646 9.353 7.241) 22.082 7.328 ( 6.979 7.368 -2.728) 10.509 7.412 ( -1.232 7.106 -2.396) 7.600 8.564 ( 6.578 4.625 18.853) 20.496 8.635 ( -0.465 3.677 19.149) 19.505 9.418 ( 7.443 10.178 0.647) 12.626 9.550 ( -5.243 8.126 0.636) 9.692 10.369 ( 20.733 -37.490 -0.510) 42.844 10.890 ( -30.505 -43.473 -0.390) 53.110 12.109 ( 12.476 -15.306 -14.288) 24.373 12.452 ( -21.306 -20.986 -10.809) 31.799 18.099 ( 3.635 13.565 -2.735) 14.308 18.140 ( -0.384 12.732 -1.321) 12.806 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( -4.566 -4.566 5.488) 8.474 3.928 ( -30.003 -30.003 2.336) 42.496 4.351 ( 18.194 18.194 11.679) 28.257 5.118 ( 6.779 6.779 25.647) 27.380 5.162 ( 6.975 6.975 -0.957) 9.911 6.250 ( -8.287 -8.287 11.744) 16.592 7.326 ( 9.643 9.643 -6.548) 15.128 7.510 ( 5.187 5.187 -4.276) 8.491 8.521 ( 7.098 7.098 17.236) 19.946 8.673 ( 3.395 3.395 18.383) 19.000 9.488 ( 8.556 8.556 -1.488) 12.191 9.662 ( -7.592 -7.592 -0.414) 10.745 9.738 ( 1.640 1.640 2.375) 3.320 10.751 ( -37.116 -37.116 -0.380) 52.491 11.817 ( -3.544 -3.544 -16.922) 17.649 12.452 ( -23.237 -23.237 -10.123) 34.386 18.201 ( 7.701 7.701 -3.065) 11.313 18.274 ( 5.348 5.348 -0.558) 7.583 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 18.547 -24.274 5.538) 31.047 3.272 ( -31.629 -33.856 3.594) 46.471 4.705 ( 16.146 20.514 12.519) 28.953 4.982 ( -10.906 21.482 13.372) 27.554 5.576 ( 21.994 -3.187 14.297) 26.426 5.981 ( -17.392 -4.688 14.333) 23.019 7.490 ( 6.115 7.894 -5.180) 11.249 7.560 ( -0.571 6.615 -4.753) 8.165 8.654 ( 5.207 4.663 14.136) 15.770 8.709 ( -0.176 3.449 14.982) 15.375 9.590 ( 5.164 3.063 1.245) 6.131 9.661 ( 1.058 0.890 -0.830) 1.613 9.799 ( 6.460 -13.128 0.884) 14.658 10.113 ( -24.814 -32.642 -1.087) 41.017 11.831 ( 5.471 -11.366 -15.728) 20.162 12.048 ( -15.901 -18.103 -13.175) 27.461 18.309 ( 3.206 7.478 -1.673) 8.307 18.334 ( 0.781 6.695 -0.847) 6.793 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -1.570 -1.570 7.458) 7.782 2.687 ( -21.891 -21.891 6.347) 31.603 5.102 ( 17.964 17.964 12.441) 28.287 5.369 ( 2.820 2.820 1.133) 4.147 5.467 ( 5.642 5.642 29.833) 30.881 5.783 ( -14.197 -14.197 18.271) 27.146 7.619 ( 4.340 4.340 -4.574) 7.654 7.648 ( 1.624 1.624 -4.445) 5.003 8.738 ( 3.046 3.046 10.368) 11.228 8.759 ( 1.035 1.035 10.798) 10.897 9.453 ( -2.642 -2.642 -2.131) 4.302 9.598 ( -16.642 -16.642 -2.042) 23.623 9.747 ( 3.576 3.576 2.047) 5.456 9.779 ( 0.463 0.463 2.779) 2.856 11.686 ( -2.189 -2.189 -16.162) 16.455 11.760 ( -9.504 -9.504 -15.162) 20.262 18.409 ( 2.603 2.603 -0.957) 3.803 18.418 ( 1.777 1.777 -0.682) 2.604 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 0.000 0.000 8.569) 8.569 1.791 ( 0.000 0.000 8.569) 8.569 3.273 ( 0.000 0.000 -6.157) 6.157 3.273 ( 0.000 0.000 -6.157) 6.157 4.902 ( -0.000 0.000 28.804) 28.804 4.933 ( -0.000 0.000 0.604) 0.604 4.933 ( 0.000 0.000 0.604) 0.604 7.032 ( 0.000 0.000 -20.560) 20.560 8.251 ( 0.000 -0.000 23.975) 23.975 8.769 ( 0.000 0.000 -1.504) 1.504 8.769 ( 0.000 0.000 -1.504) 1.504 11.106 ( 0.000 0.000 1.026) 1.026 11.106 ( 0.000 0.000 1.026) 1.026 11.390 ( -0.000 -0.000 -13.411) 13.411 12.733 ( -0.000 0.000 0.817) 0.817 16.074 ( 0.000 0.000 0.036) 0.036 16.074 ( 0.000 0.000 0.036) 0.036 17.925 ( 0.000 0.000 -0.026) 0.026 ======================= Grid point 677 (114/140) ======================= q-point: ( 0.08 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 16.649 0.000 7.157) 18.122 2.124 ( 29.387 0.000 7.304) 30.281 3.408 ( 12.849 0.000 -5.626) 14.027 3.456 ( 17.534 0.000 -6.386) 18.661 4.401 ( -20.253 0.000 12.610) 23.857 4.933 ( 0.134 0.000 0.645) 0.659 5.596 ( 35.365 0.000 16.914) 39.201 7.034 ( 0.283 0.000 -20.901) 20.903 8.276 ( 2.614 0.000 23.463) 23.609 8.732 ( -3.719 0.000 -1.442) 3.988 8.809 ( 3.434 0.000 -1.271) 3.662 10.651 ( -33.299 0.000 4.317) 33.578 11.186 ( 7.946 0.000 0.962) 8.004 11.398 ( 0.883 0.000 -13.335) 13.364 13.361 ( 48.881 0.000 -3.297) 48.992 16.004 ( -7.274 0.000 -0.416) 7.286 16.018 ( -5.581 0.000 0.039) 5.581 17.792 ( -12.196 0.000 0.354) 12.201 ======================= Grid point 678 (115/140) ======================= q-point: ( 0.15 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 23.382 0.000 4.579) 23.826 2.805 ( 34.422 0.000 6.541) 35.038 3.751 ( 19.653 0.000 -4.445) 20.150 3.926 ( 23.457 0.000 -6.887) 24.447 4.115 ( -3.975 0.000 8.690) 9.556 4.952 ( 2.408 0.000 0.743) 2.520 6.285 ( 31.276 0.000 20.721) 37.517 7.054 ( 2.062 0.000 -20.879) 20.981 8.369 ( 6.974 0.000 21.190) 22.308 8.615 ( -8.060 0.000 -1.280) 8.161 8.879 ( 2.788 0.000 -0.758) 2.889 9.998 ( -29.606 0.000 6.480) 30.307 11.427 ( 15.896 0.000 0.799) 15.916 11.440 ( 3.706 0.000 -12.807) 13.332 14.376 ( 47.539 0.000 -5.150) 47.817 15.763 ( -16.759 0.000 -2.414) 16.932 15.850 ( -11.057 0.000 0.047) 11.057 17.496 ( -15.547 0.000 1.030) 15.581 ======================= Grid point 679 (116/140) ======================= q-point: ( 0.23 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( 22.748 0.000 2.519) 22.887 3.392 ( 21.024 0.000 11.474) 23.951 3.938 ( -2.167 0.000 -5.718) 6.114 4.120 ( 14.374 0.000 -3.082) 14.701 4.649 ( 35.903 0.000 -2.358) 35.980 5.081 ( 12.037 0.000 0.614) 12.052 6.797 ( 18.079 0.000 18.766) 26.058 7.150 ( 8.688 0.000 -13.063) 15.688 8.403 ( -12.929 0.000 -1.075) 12.974 8.562 ( 11.678 0.000 17.379) 20.938 8.893 ( -2.110 0.000 -0.676) 2.216 9.494 ( -19.225 0.000 6.536) 20.306 11.565 ( 9.143 0.000 -11.579) 14.753 11.822 ( 23.012 0.000 0.601) 23.020 15.114 ( 9.401 0.000 9.444) 13.326 15.419 ( -1.236 0.000 -17.320) 17.364 15.573 ( -16.312 0.000 0.060) 16.312 17.204 ( -13.155 0.000 1.290) 13.218 ======================= Grid point 680 (117/140) ======================= q-point: ( 0.31 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 19.165 0.000 1.236) 19.205 3.611 ( 3.042 0.000 16.689) 16.964 3.961 ( 1.903 0.000 -16.941) 17.048 4.277 ( 1.769 0.000 -1.650) 2.419 5.386 ( 36.007 0.000 -1.041) 36.022 5.468 ( 25.232 0.000 0.024) 25.232 7.030 ( 6.934 0.000 4.234) 8.124 7.393 ( 13.313 0.000 6.043) 14.620 8.092 ( -17.844 0.000 -0.879) 17.865 8.673 ( -9.334 0.000 11.153) 14.543 8.898 ( 10.821 0.000 2.951) 11.216 9.266 ( -3.732 0.000 5.213) 6.411 11.821 ( 16.366 0.000 -9.571) 18.959 12.343 ( 28.150 0.000 0.425) 28.153 14.679 ( -30.280 0.000 3.001) 30.428 15.193 ( -21.195 0.000 0.079) 21.195 15.824 ( 20.488 0.000 -9.430) 22.554 16.957 ( -11.548 0.000 0.887) 11.582 ======================= Grid point 681 (118/140) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.637 ( 15.104 0.000 0.489) 15.111 3.639 ( 1.338 0.000 9.051) 9.149 3.931 ( -4.749 0.000 -13.783) 14.578 4.238 ( -4.742 0.000 -0.827) 4.814 6.035 ( 29.624 0.000 -0.302) 29.625 6.071 ( 31.154 0.000 -0.051) 31.154 7.099 ( -0.661 0.000 1.247) 1.411 7.644 ( 11.480 0.000 9.671) 15.010 7.685 ( -22.397 0.000 -0.712) 22.409 8.395 ( -15.032 0.000 7.779) 16.925 9.148 ( 11.142 0.000 5.132) 12.267 9.275 ( 3.046 0.000 4.986) 5.843 12.228 ( 23.767 0.000 -6.951) 24.762 12.941 ( 30.704 0.000 0.293) 30.705 14.043 ( -32.176 0.000 0.446) 32.179 14.721 ( -25.484 0.000 0.106) 25.484 16.147 ( 12.234 0.000 -5.487) 13.408 16.732 ( -10.642 0.000 -0.042) 10.642 ======================= Grid point 682 (119/140) ======================= q-point: ( 0.46 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.693 ( 4.230 0.000 0.472) 4.256 3.806 ( -6.632 0.000 -7.403) 9.940 3.905 ( 11.489 0.000 0.016) 11.489 4.104 ( -8.305 0.000 -0.367) 8.314 6.621 ( 22.899 0.000 0.364) 22.902 6.632 ( 29.011 0.000 -0.451) 29.014 6.976 ( -11.890 0.000 0.712) 11.911 7.192 ( -26.269 0.000 -0.573) 26.275 7.867 ( 11.042 0.000 8.921) 14.195 8.108 ( -13.092 0.000 8.130) 15.411 9.310 ( 4.622 0.000 4.949) 6.771 9.335 ( 1.724 0.000 5.062) 5.348 12.769 ( 29.373 0.000 -4.119) 29.660 13.393 ( -31.956 0.000 -1.605) 31.997 13.566 ( 30.767 0.000 0.203) 30.768 14.170 ( -28.835 0.000 0.144) 28.835 16.352 ( 8.870 0.000 -3.060) 9.382 16.531 ( -9.259 0.000 -1.346) 9.357 ======================= Grid point 690 (120/140) ======================= q-point: ( 0.08 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 11.878 11.878 8.394) 18.778 2.459 ( 26.173 26.173 4.750) 37.318 3.276 ( -0.219 -0.219 -5.987) 5.995 3.788 ( 16.951 16.951 -5.333) 24.559 4.239 ( -6.694 -6.694 10.904) 14.441 5.048 ( 5.911 5.911 0.376) 8.368 5.860 ( 24.063 24.063 18.564) 38.764 7.040 ( 0.694 0.694 -21.460) 21.483 8.294 ( 2.029 2.029 23.150) 23.328 8.618 ( -7.737 -7.737 -1.274) 11.015 8.911 ( 6.156 6.156 -1.144) 8.781 10.502 ( -18.994 -18.994 5.803) 27.481 11.035 ( -3.425 -3.425 1.024) 4.950 11.404 ( 0.667 0.667 -13.364) 13.397 13.868 ( 41.799 41.799 -4.859) 59.313 15.831 ( -12.032 -12.032 0.050) 17.016 16.045 ( -2.807 -2.807 -1.020) 4.099 17.689 ( -9.229 -9.229 0.607) 13.066 ======================= Grid point 691 (121/140) ======================= q-point: ( 0.15 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 23.148 5.668 7.151) 24.882 3.040 ( 28.822 19.572 4.360) 35.111 3.432 ( 15.341 -16.466 -5.309) 23.123 3.857 ( -5.007 -9.908 1.328) 11.180 4.455 ( 21.436 26.955 1.734) 34.483 5.159 ( 7.462 14.810 -0.176) 16.585 6.417 ( 27.538 12.933 20.939) 36.933 7.073 ( 3.112 2.159 -21.807) 22.134 8.371 ( 5.596 0.111 21.097) 21.827 8.432 ( -10.606 -13.413 -0.834) 17.120 9.020 ( 4.255 9.370 -0.688) 10.314 9.985 ( -27.284 -2.143 6.870) 28.217 11.155 ( 12.684 -21.120 0.958) 24.655 11.438 ( 3.213 -0.027 -12.804) 13.201 14.765 ( 42.560 33.000 -3.795) 53.988 15.526 ( -17.950 -17.305 -0.644) 24.942 15.882 ( -13.182 -2.893 -3.386) 13.914 17.477 ( -10.485 -1.312 1.055) 10.620 ======================= Grid point 692 (122/140) ======================= q-point: ( 0.23 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 24.081 5.198 5.276) 25.194 3.512 ( 14.191 9.041 12.058) 20.701 3.776 ( 7.637 -9.423 -3.971) 12.762 3.894 ( 21.236 -22.013 -8.969) 31.874 4.771 ( 7.561 21.476 0.808) 22.782 5.476 ( 24.935 23.834 -0.717) 34.501 6.860 ( 14.538 5.802 15.201) 21.819 7.207 ( 11.340 6.495 -11.071) 17.127 8.164 ( -15.387 -18.835 -0.611) 24.328 8.549 ( 11.353 -1.378 17.183) 20.641 9.065 ( -0.531 12.322 -0.426) 12.340 9.498 ( -19.470 0.306 6.653) 20.577 11.495 ( 19.740 -27.043 -0.540) 33.485 11.555 ( 9.378 -2.009 -10.362) 14.120 15.059 ( -23.477 -16.031 3.533) 28.647 15.402 ( -5.497 -2.963 7.322) 9.623 15.676 ( 14.015 18.831 -18.305) 29.768 17.290 ( -8.142 7.817 1.162) 11.347 ======================= Grid point 693 (123/140) ======================= q-point: ( 0.31 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 18.484 5.846 5.922) 20.271 3.614 ( 1.865 -1.043 7.362) 7.665 3.943 ( 6.382 5.181 -8.007) 11.476 4.395 ( 20.820 -11.111 -6.008) 24.352 4.875 ( 8.464 -1.713 0.596) 8.656 6.060 ( 30.272 25.964 0.170) 39.882 7.035 ( 4.083 0.299 2.265) 4.678 7.483 ( 13.907 9.366 6.550) 18.001 7.820 ( -17.857 -21.310 -0.174) 27.803 8.779 ( 5.921 2.111 16.122) 17.304 8.968 ( -4.387 9.930 -2.158) 11.068 9.273 ( -2.868 0.816 4.874) 5.714 11.787 ( 15.558 -3.921 -9.696) 18.746 11.978 ( 26.012 -31.441 0.431) 40.809 14.515 ( -29.003 -17.136 1.222) 33.709 14.971 ( -26.557 -18.602 1.570) 32.462 16.125 ( 19.799 25.988 -8.740) 33.819 17.133 ( -7.663 15.118 0.768) 16.967 ======================= Grid point 694 (124/140) ======================= q-point: ( 0.38 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( 3.950 -1.205 8.694) 9.624 3.735 ( 7.439 3.441 -4.263) 9.239 4.015 ( 3.659 13.094 -4.070) 14.192 4.528 ( -3.716 22.244 -4.492) 22.996 5.308 ( 30.266 -37.281 0.128) 48.020 6.636 ( 25.782 21.930 0.873) 33.859 6.972 ( -12.863 -14.235 -0.032) 19.186 7.505 ( -10.706 -11.012 1.613) 15.443 7.753 ( 12.531 11.240 8.638) 18.921 8.600 ( -14.419 15.030 7.822) 22.248 9.126 ( 10.905 -1.972 4.215) 11.856 9.285 ( 2.509 1.130 4.530) 5.300 12.176 ( 22.925 -5.102 -7.128) 24.544 12.538 ( 29.117 -35.635 0.185) 46.018 13.913 ( -30.309 -13.996 -0.090) 33.385 14.395 ( -30.067 -27.334 0.364) 40.637 16.441 ( 12.142 25.220 -5.040) 28.441 16.974 ( -8.066 20.315 -0.020) 21.858 ======================= Grid point 695 (125/140) ======================= q-point: ( 0.46 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.647 ( 4.549 -0.670 2.041) 5.031 3.745 ( -4.295 -0.190 -2.907) 5.190 4.180 ( 10.785 21.065 -1.992) 23.749 4.387 ( -9.157 23.184 -2.840) 25.088 5.944 ( 31.377 -37.068 -0.238) 48.566 6.542 ( -27.029 -30.575 -0.378) 40.811 7.074 ( 17.247 14.129 1.408) 22.340 7.334 ( -9.065 4.436 1.939) 10.277 8.013 ( 13.457 14.256 7.830) 21.111 8.300 ( -14.835 16.316 7.056) 23.153 9.293 ( 5.093 -1.649 4.565) 7.036 9.330 ( 0.974 -0.378 4.671) 4.787 12.699 ( 28.354 -6.816 -4.273) 29.473 13.143 ( 30.142 -37.156 0.215) 47.845 13.299 ( -29.832 -10.033 -2.056) 31.541 13.772 ( -31.269 -34.492 -0.050) 46.556 16.645 ( 8.673 24.792 -2.726) 26.406 16.811 ( -8.082 23.467 -1.150) 24.846 ======================= Grid point 704 (126/140) ======================= q-point: ( 0.15 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 17.547 17.547 9.171) 26.455 3.227 ( -2.255 -2.255 -5.664) 6.500 3.463 ( 17.754 17.754 7.333) 26.157 3.710 ( -1.413 -1.413 -3.576) 4.097 5.024 ( 26.553 26.553 2.260) 37.619 5.424 ( 12.554 12.554 -0.809) 17.772 6.752 ( 17.001 17.001 18.661) 30.435 7.169 ( 8.758 8.758 -20.670) 24.097 8.114 ( -17.509 -17.509 -0.753) 24.773 8.403 ( 3.135 3.135 20.794) 21.261 9.189 ( 6.875 6.875 -0.275) 9.726 9.845 ( -13.077 -13.077 7.493) 19.954 10.829 ( -6.880 -6.880 0.437) 9.739 11.452 ( 1.818 1.818 -12.219) 12.487 15.108 ( -23.667 -23.667 0.091) 33.470 15.415 ( 16.225 16.225 11.033) 25.460 15.771 ( 3.495 3.495 -18.860) 19.497 17.465 ( 0.332 0.332 1.069) 1.168 ======================= Grid point 705 (127/140) ======================= q-point: ( 0.23 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 23.002 10.585 9.940) 27.202 3.360 ( 14.956 -18.504 -5.384) 24.394 3.560 ( -0.084 -2.184 7.286) 7.607 3.945 ( 15.751 15.645 -6.186) 23.046 5.329 ( 3.807 31.081 0.714) 31.321 5.846 ( 28.826 12.137 0.356) 31.279 6.989 ( 6.833 6.001 4.178) 10.008 7.455 ( 17.305 18.060 -3.406) 25.243 7.726 ( -20.399 -23.940 -0.799) 31.462 8.521 ( 8.848 -0.910 17.992) 20.070 9.291 ( 3.170 8.659 0.196) 9.223 9.506 ( -17.876 0.560 6.544) 19.044 10.890 ( 10.891 -28.233 0.269) 30.262 11.530 ( 6.305 -0.758 -11.020) 12.719 14.579 ( -28.269 -29.008 0.201) 40.505 15.145 ( -25.747 -19.642 4.864) 32.747 16.255 ( 27.234 31.561 -11.736) 43.307 17.479 ( 0.569 9.965 0.927) 10.024 ======================= Grid point 706 (128/140) ======================= q-point: ( 0.31 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.480 ( 9.866 2.433 11.478) 15.330 3.631 ( 13.005 6.285 -1.079) 14.484 3.808 ( 26.830 -29.136 -1.684) 39.643 4.193 ( 9.318 15.400 -4.570) 18.571 5.310 ( -4.348 30.466 -1.936) 30.836 6.436 ( 27.646 11.360 1.799) 29.943 7.000 ( -11.594 -7.150 -0.762) 13.643 7.362 ( -8.477 -18.852 0.875) 20.688 7.797 ( 15.265 20.152 5.156) 25.802 8.747 ( 12.386 -3.133 14.657) 19.444 9.186 ( -12.814 6.984 3.142) 14.928 9.328 ( 0.661 6.727 1.462) 6.916 11.207 ( 19.706 -39.195 -0.104) 43.870 11.720 ( 12.677 -4.613 -9.199) 16.328 13.986 ( -29.929 -33.730 0.024) 45.094 14.549 ( -32.447 -22.607 1.614) 39.579 16.715 ( 18.282 29.657 -7.013) 35.537 17.473 ( -1.368 16.970 0.567) 17.035 ======================= Grid point 707 (129/140) ======================= q-point: ( 0.38 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.591 ( 5.062 3.202 5.405) 8.068 3.861 ( 4.588 9.688 0.650) 10.739 4.374 ( 16.917 9.696 0.249) 19.500 4.451 ( 29.196 -23.942 -4.117) 37.981 5.175 ( -8.659 28.286 -2.461) 29.684 6.521 ( -30.056 -28.221 -0.562) 41.232 6.922 ( 19.766 7.482 2.168) 21.246 7.364 ( 2.530 -3.669 1.934) 4.858 8.092 ( 14.359 20.802 7.033) 26.237 8.862 ( -6.597 8.602 13.337) 17.187 9.089 ( 7.177 -0.534 0.016) 7.197 9.336 ( 0.245 4.445 2.276) 5.000 11.669 ( 25.836 -45.874 -0.280) 52.650 12.043 ( 19.348 -8.941 -7.080) 22.459 13.387 ( -29.106 -38.053 -0.342) 47.910 13.855 ( -35.789 -23.620 -0.205) 42.881 17.008 ( 11.344 28.369 -4.137) 30.832 17.421 ( -3.730 22.000 -0.022) 22.314 ======================= Grid point 708 (130/140) ======================= q-point: ( 0.46 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.710 ( 6.464 6.565 2.512) 9.549 3.834 ( -5.118 8.552 0.848) 10.002 4.674 ( 14.567 26.150 -1.592) 29.976 4.934 ( -8.518 28.465 -3.158) 29.880 5.171 ( 31.766 -37.347 0.049) 49.029 5.865 ( -34.158 -35.092 -0.517) 48.975 7.230 ( 10.768 3.018 2.552) 11.470 7.366 ( -2.998 -0.244 2.538) 3.935 8.382 ( 14.167 20.027 7.060) 25.527 8.652 ( -12.325 16.534 7.947) 22.100 9.253 ( 6.418 -1.893 3.029) 7.345 9.329 ( -1.458 0.701 2.992) 3.401 12.232 ( 29.055 -49.173 0.021) 57.116 12.504 ( 26.540 -12.947 -4.713) 29.903 12.813 ( -27.902 -43.589 -0.676) 51.759 13.134 ( -34.579 -20.273 -2.362) 40.153 17.195 ( 7.565 27.267 -2.194) 28.382 17.326 ( -5.593 25.356 -0.895) 25.981 ======================= Grid point 718 (131/140) ======================= q-point: ( 0.23 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -3.875 -3.875 1.019) 5.574 3.478 ( 19.650 19.650 4.521) 28.155 3.557 ( 2.497 2.497 4.848) 5.998 4.262 ( 14.235 14.235 -4.077) 20.540 5.938 ( 17.590 17.590 2.946) 25.050 6.012 ( 15.594 15.594 -1.945) 22.139 7.102 ( 5.012 5.012 -0.674) 7.121 7.200 ( -27.291 -27.291 -0.989) 38.607 7.876 ( 21.195 21.195 0.958) 29.989 8.540 ( 3.585 3.585 17.771) 18.480 9.359 ( -2.579 -2.579 3.848) 5.302 9.524 ( 0.947 0.947 2.716) 3.029 10.481 ( -10.097 -10.097 0.018) 14.280 11.539 ( 2.104 2.104 -10.469) 10.884 13.934 ( -34.158 -34.158 0.117) 48.307 14.660 ( -27.700 -27.700 2.099) 39.229 16.837 ( 25.137 25.137 -7.946) 36.426 17.663 ( 7.794 7.794 0.685) 11.044 ======================= Grid point 719 (132/140) ======================= q-point: ( 0.31 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( 13.380 -22.858 0.535) 26.491 3.665 ( 8.587 6.590 4.149) 11.593 3.893 ( 18.660 17.263 5.226) 25.952 4.510 ( 11.377 14.351 -3.090) 18.572 5.940 ( -5.136 29.938 -0.607) 30.381 6.519 ( 4.512 -11.413 5.266) 13.354 6.636 ( -10.337 -14.681 -5.995) 18.930 7.222 ( 5.905 1.064 0.027) 6.000 8.249 ( 15.192 23.022 5.202) 28.069 8.691 ( 11.185 -1.855 14.451) 18.367 9.235 ( -7.587 -0.025 4.234) 8.688 9.521 ( -1.339 9.718 0.264) 9.814 10.484 ( 8.632 -30.439 0.140) 31.639 11.631 ( 7.295 -3.824 -9.404) 12.502 13.225 ( -35.530 -40.303 0.020) 53.728 14.048 ( -32.438 -27.189 0.184) 42.326 17.259 ( 16.787 23.495 -5.227) 29.345 17.783 ( 3.924 13.211 0.395) 13.787 ======================= Grid point 720 (133/140) ======================= q-point: ( 0.38 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.505 ( 19.210 -23.445 1.220) 30.335 3.930 ( 18.939 -0.076 3.350) 19.233 4.119 ( 2.704 14.591 3.281) 15.198 4.795 ( 17.195 16.461 -1.366) 23.843 5.761 ( -14.220 18.875 3.106) 23.836 5.944 ( -29.946 -18.546 -4.111) 35.463 6.997 ( 16.716 1.066 0.319) 16.753 7.325 ( 3.708 -0.354 1.001) 3.857 8.517 ( 12.168 19.430 8.315) 24.387 8.919 ( 7.763 -0.216 15.078) 16.960 9.129 ( -0.603 3.135 -1.478) 3.518 9.473 ( -3.331 8.535 -0.147) 9.163 10.770 ( 18.972 -41.237 -0.010) 45.392 11.844 ( 14.043 -10.510 -7.628) 19.127 12.515 ( -34.424 -45.679 -0.288) 57.199 13.375 ( -33.455 -25.119 -1.637) 41.867 17.529 ( 10.373 22.525 -3.149) 24.998 17.822 ( 0.025 17.181 -0.022) 17.181 ======================= Grid point 721 (134/140) ======================= q-point: ( 0.46 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.833 ( 13.170 -1.217 1.802) 13.348 4.048 ( -7.892 10.151 2.190) 13.043 4.455 ( 31.184 -23.389 2.381) 39.053 5.040 ( -11.460 -15.542 0.858) 19.329 5.319 ( -4.961 9.594 1.442) 10.897 5.558 ( -14.806 26.988 -3.170) 30.945 7.249 ( 8.477 -0.287 0.987) 8.539 7.350 ( -1.683 -0.908 1.168) 2.241 8.746 ( 10.168 14.355 9.592) 20.036 8.910 ( -5.686 8.073 12.049) 15.578 9.247 ( 8.206 2.501 -1.133) 8.653 9.386 ( -5.452 5.581 -0.301) 7.808 11.236 ( 26.906 -47.694 -0.067) 54.760 11.836 ( -31.692 -48.967 0.327) 58.330 12.212 ( 21.577 -16.472 -6.299) 27.867 12.732 ( -29.420 -21.299 -3.750) 36.514 17.693 ( 6.243 21.547 -1.662) 22.494 17.788 ( -3.216 19.899 -0.665) 20.168 ======================= Grid point 732 (135/140) ======================= q-point: ( 0.31 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( -4.947 -4.947 0.766) 7.039 3.865 ( 12.652 12.652 3.883) 18.308 4.253 ( 15.419 15.419 6.148) 22.656 4.754 ( 10.777 10.777 -2.279) 15.410 5.952 ( -29.092 -29.092 5.388) 41.494 6.412 ( 5.952 5.952 1.388) 8.531 6.657 ( 13.226 13.226 -7.902) 20.305 7.282 ( 3.865 3.865 0.085) 5.466 8.681 ( 17.385 17.385 7.296) 25.646 8.694 ( 4.061 4.061 14.399) 15.502 9.211 ( -1.947 -1.947 0.708) 2.842 9.668 ( 3.473 3.473 0.859) 4.986 10.048 ( -10.782 -10.782 0.121) 15.248 11.584 ( -0.306 -0.306 -9.032) 9.042 12.398 ( -40.814 -40.814 -0.204) 57.720 13.460 ( -30.615 -30.615 -1.393) 43.319 17.655 ( 15.862 15.862 -3.567) 22.715 17.997 ( 7.981 7.981 0.223) 11.289 ======================= Grid point 733 (136/140) ======================= q-point: ( 0.38 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 14.994 -23.342 1.208) 27.769 4.157 ( 15.806 16.474 4.159) 23.207 4.342 ( -8.757 0.060 2.827) 9.202 4.973 ( 5.262 3.137 -0.880) 6.189 5.487 ( -9.325 -6.807 7.694) 13.874 6.309 ( -10.620 17.872 0.186) 20.790 7.009 ( 15.689 1.694 -4.301) 16.355 7.349 ( 2.130 2.469 -0.970) 3.402 8.783 ( 6.256 5.676 12.194) 14.834 8.972 ( 7.334 5.862 15.789) 18.369 9.212 ( 4.775 6.685 -6.808) 10.670 9.640 ( -4.099 7.113 0.112) 8.211 10.063 ( 9.266 -27.611 0.152) 29.124 11.570 ( -26.884 -35.899 1.276) 44.868 11.670 ( -4.432 -17.216 -9.800) 20.299 12.838 ( -30.148 -27.603 -3.089) 40.992 17.909 ( 9.660 15.255 -2.180) 18.188 18.106 ( 2.944 10.995 -0.025) 11.383 ======================= Grid point 734 (137/140) ======================= q-point: ( 0.46 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.397 ( 26.674 -31.676 1.023) 41.424 3.956 ( -26.348 -24.876 0.815) 36.245 4.485 ( 16.200 16.654 4.353) 23.638 4.801 ( -14.851 8.123 3.649) 17.316 5.682 ( 18.348 15.424 4.819) 24.449 6.038 ( -15.914 18.083 2.194) 24.189 7.248 ( 8.170 0.946 -3.057) 8.774 7.350 ( -2.267 1.391 -2.271) 3.497 8.915 ( 5.917 3.212 11.510) 13.334 8.999 ( -2.167 2.024 13.002) 13.336 9.385 ( 9.303 10.378 -3.389) 14.343 9.541 ( -6.029 8.440 -1.060) 10.426 10.362 ( 20.488 -37.646 -0.145) 42.860 10.888 ( -31.116 -43.819 0.120) 53.743 11.869 ( 15.541 -16.877 -7.226) 24.053 12.277 ( -24.580 -23.112 -5.040) 34.114 18.057 ( 5.137 14.471 -1.144) 15.398 18.122 ( -1.303 13.119 -0.448) 13.191 ======================= Grid point 746 (138/140) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( -3.502 -3.502 2.073) 5.368 3.963 ( -30.439 -30.439 0.932) 43.057 4.521 ( 18.682 18.682 4.441) 26.792 5.145 ( 8.266 8.266 -0.592) 11.705 5.541 ( 10.530 10.530 12.847) 19.667 6.445 ( -3.876 -3.876 5.886) 8.044 7.129 ( 9.495 9.495 -8.083) 15.673 7.402 ( 2.012 2.012 -4.158) 5.039 8.862 ( 4.061 4.061 11.174) 12.563 9.035 ( 0.408 0.408 13.782) 13.794 9.413 ( 11.156 11.156 -5.332) 16.654 9.656 ( -8.178 -8.178 -0.190) 11.568 9.774 ( 1.813 1.813 1.004) 2.753 10.754 ( -37.769 -37.769 0.466) 53.415 11.522 ( -2.959 -2.959 -9.289) 10.188 12.289 ( -25.890 -25.890 -4.658) 36.909 18.152 ( 9.034 9.034 -1.337) 12.846 18.268 ( 5.190 5.190 -0.088) 7.341 ======================= Grid point 747 (139/140) ======================= q-point: ( 0.46 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 17.692 -22.194 2.139) 28.463 3.327 ( -30.083 -31.887 1.462) 43.862 4.878 ( 15.868 20.299 4.276) 26.118 5.130 ( -8.146 18.496 2.687) 20.388 5.882 ( 19.645 5.124 11.054) 23.117 6.240 ( -14.841 1.932 8.546) 17.234 7.309 ( 7.167 4.977 -7.809) 11.710 7.404 ( -2.178 3.322 -6.692) 7.782 8.953 ( 4.386 1.705 10.217) 11.248 9.019 ( -1.944 0.400 10.884) 11.063 9.599 ( 6.660 7.467 -0.524) 10.019 9.629 ( 3.933 -5.313 -1.351) 6.747 9.814 ( 3.223 -8.768 0.324) 9.347 10.102 ( -25.453 -33.275 -0.107) 41.894 11.563 ( 7.512 -12.430 -8.192) 16.675 11.830 ( -18.630 -20.186 -6.424) 28.210 18.283 ( 4.125 8.182 -0.698) 9.190 18.322 ( 0.286 6.918 -0.291) 6.930 ======================= Grid point 760 (140/140) ======================= q-point: ( 0.46 0.46 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -1.201 -1.201 2.859) 3.325 2.781 ( -20.215 -20.215 2.475) 28.695 5.245 ( 14.590 14.590 2.881) 20.834 5.385 ( 3.206 3.206 0.408) 4.553 5.974 ( 6.833 6.833 16.118) 18.793 6.156 ( -8.681 -8.681 13.431) 18.197 7.412 ( 4.143 4.143 -9.873) 11.481 7.450 ( 0.513 0.513 -9.437) 9.465 8.994 ( 2.122 2.122 9.306) 9.778 9.022 ( -0.355 -0.355 9.656) 9.669 9.421 ( -3.115 -3.115 -0.864) 4.489 9.571 ( -17.426 -17.426 -0.531) 24.649 9.771 ( 5.276 5.276 0.336) 7.469 9.820 ( 0.531 0.531 1.106) 1.337 11.409 ( -1.929 -1.929 -8.563) 8.987 11.504 ( -11.151 -11.151 -7.794) 17.591 18.395 ( 3.005 3.005 -0.389) 4.267 18.408 ( 1.714 1.714 -0.255) 2.437 =================== 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 3/27378 10.0 4353.764 4353.764 1224.399 0.000 0.000 0.000 3/27378 20.0 689.939 689.939 403.313 0.000 0.000 0.000 3/27378 30.0 181.835 181.835 147.424 0.000 0.000 0.000 3/27378 40.0 84.332 84.332 72.280 0.000 0.000 0.000 3/27378 50.0 50.641 50.641 42.833 0.000 0.000 0.000 3/27378 60.0 35.137 35.137 28.852 0.000 0.000 0.000 3/27378 70.0 26.697 26.697 21.241 0.000 0.000 0.000 3/27378 80.0 21.568 21.568 16.653 0.000 0.000 0.000 3/27378 90.0 18.201 18.201 13.665 0.000 0.000 0.000 3/27378 100.0 15.859 15.859 11.594 0.000 0.000 0.000 3/27378 110.0 14.154 14.154 10.088 0.000 0.000 0.000 3/27378 120.0 12.862 12.862 8.948 0.000 0.000 0.000 3/27378 130.0 11.850 11.850 8.056 0.000 0.000 0.000 3/27378 140.0 11.034 11.034 7.339 0.000 0.000 0.000 3/27378 150.0 10.358 10.358 6.749 0.000 0.000 0.000 3/27378 160.0 9.786 9.786 6.256 0.000 0.000 0.000 3/27378 170.0 9.292 9.292 5.836 0.000 0.000 0.000 3/27378 180.0 8.859 8.859 5.473 0.000 0.000 0.000 3/27378 190.0 8.473 8.473 5.157 0.000 0.000 0.000 3/27378 200.0 8.126 8.126 4.878 0.000 0.000 0.000 3/27378 210.0 7.811 7.811 4.630 0.000 0.000 0.000 3/27378 220.0 7.522 7.522 4.407 0.000 0.000 0.000 3/27378 230.0 7.256 7.256 4.206 0.000 0.000 0.000 3/27378 240.0 7.010 7.010 4.024 0.000 0.000 0.000 3/27378 250.0 6.780 6.780 3.858 0.000 0.000 0.000 3/27378 260.0 6.566 6.566 3.705 0.000 0.000 0.000 3/27378 270.0 6.365 6.365 3.565 0.000 0.000 0.000 3/27378 280.0 6.176 6.176 3.435 0.000 0.000 0.000 3/27378 290.0 5.997 5.997 3.315 0.000 0.000 0.000 3/27378 300.0 5.829 5.829 3.203 0.000 0.000 0.000 3/27378 310.0 5.670 5.670 3.099 0.000 0.000 0.000 3/27378 320.0 5.519 5.519 3.002 0.000 0.000 0.000 3/27378 330.0 5.375 5.375 2.910 0.000 0.000 0.000 3/27378 340.0 5.239 5.239 2.824 0.000 0.000 0.000 3/27378 350.0 5.109 5.109 2.743 0.000 0.000 0.000 3/27378 360.0 4.985 4.985 2.667 0.000 0.000 0.000 3/27378 370.0 4.867 4.867 2.595 0.000 0.000 0.000 3/27378 380.0 4.754 4.754 2.526 0.000 0.000 0.000 3/27378 390.0 4.646 4.646 2.462 0.000 0.000 0.000 3/27378 400.0 4.543 4.543 2.400 0.000 0.000 0.000 3/27378 410.0 4.444 4.444 2.342 0.000 0.000 0.000 3/27378 420.0 4.349 4.349 2.286 0.000 0.000 0.000 3/27378 430.0 4.258 4.258 2.233 0.000 0.000 0.000 3/27378 440.0 4.170 4.170 2.183 0.000 0.000 0.000 3/27378 450.0 4.086 4.086 2.134 0.000 0.000 0.000 3/27378 460.0 4.005 4.005 2.088 0.000 0.000 0.000 3/27378 470.0 3.928 3.928 2.044 0.000 0.000 0.000 3/27378 480.0 3.853 3.853 2.001 0.000 0.000 0.000 3/27378 490.0 3.780 3.780 1.961 0.000 0.000 0.000 3/27378 500.0 3.711 3.711 1.922 0.000 0.000 0.000 3/27378 510.0 3.643 3.643 1.884 0.000 0.000 0.000 3/27378 520.0 3.578 3.578 1.848 0.000 0.000 0.000 3/27378 530.0 3.516 3.516 1.813 0.000 0.000 0.000 3/27378 540.0 3.455 3.455 1.780 0.000 0.000 0.000 3/27378 550.0 3.396 3.396 1.748 0.000 0.000 0.000 3/27378 560.0 3.340 3.340 1.716 0.000 0.000 0.000 3/27378 570.0 3.285 3.285 1.686 0.000 0.000 0.000 3/27378 580.0 3.231 3.231 1.658 0.000 0.000 0.000 3/27378 590.0 3.180 3.180 1.630 0.000 0.000 0.000 3/27378 600.0 3.130 3.130 1.602 0.000 0.000 0.000 3/27378 610.0 3.081 3.081 1.576 0.000 0.000 0.000 3/27378 620.0 3.034 3.034 1.551 0.000 0.000 0.000 3/27378 630.0 2.989 2.989 1.526 0.000 0.000 0.000 3/27378 640.0 2.944 2.944 1.503 0.000 0.000 0.000 3/27378 650.0 2.901 2.901 1.480 0.000 0.000 0.000 3/27378 660.0 2.860 2.860 1.457 0.000 0.000 0.000 3/27378 670.0 2.819 2.819 1.436 0.000 0.000 0.000 3/27378 680.0 2.779 2.779 1.415 0.000 0.000 0.000 3/27378 690.0 2.741 2.741 1.394 0.000 0.000 0.000 3/27378 700.0 2.703 2.703 1.374 0.000 0.000 0.000 3/27378 710.0 2.667 2.667 1.355 0.000 0.000 0.000 3/27378 720.0 2.631 2.631 1.336 0.000 0.000 0.000 3/27378 730.0 2.597 2.597 1.318 0.000 0.000 0.000 3/27378 740.0 2.563 2.563 1.300 0.000 0.000 0.000 3/27378 750.0 2.530 2.530 1.283 0.000 0.000 0.000 3/27378 760.0 2.498 2.498 1.266 0.000 0.000 0.000 3/27378 770.0 2.467 2.467 1.250 0.000 0.000 0.000 3/27378 780.0 2.436 2.436 1.234 0.000 0.000 0.000 3/27378 790.0 2.407 2.407 1.218 0.000 0.000 0.000 3/27378 800.0 2.378 2.378 1.203 0.000 0.000 0.000 3/27378 810.0 2.349 2.349 1.188 0.000 0.000 0.000 3/27378 820.0 2.321 2.321 1.174 0.000 0.000 0.000 3/27378 830.0 2.294 2.294 1.160 0.000 0.000 0.000 3/27378 840.0 2.268 2.268 1.146 0.000 0.000 0.000 3/27378 850.0 2.242 2.242 1.133 0.000 0.000 0.000 3/27378 860.0 2.217 2.217 1.119 0.000 0.000 0.000 3/27378 870.0 2.192 2.192 1.107 0.000 0.000 0.000 3/27378 880.0 2.168 2.168 1.094 0.000 0.000 0.000 3/27378 890.0 2.144 2.144 1.082 0.000 0.000 0.000 3/27378 900.0 2.121 2.121 1.070 0.000 0.000 0.000 3/27378 910.0 2.098 2.098 1.058 0.000 0.000 0.000 3/27378 920.0 2.076 2.076 1.047 0.000 0.000 0.000 3/27378 930.0 2.054 2.054 1.035 0.000 0.000 0.000 3/27378 940.0 2.033 2.033 1.024 0.000 0.000 0.000 3/27378 950.0 2.012 2.012 1.014 0.000 0.000 0.000 3/27378 960.0 1.992 1.992 1.003 0.000 0.000 0.000 3/27378 970.0 1.972 1.972 0.993 0.000 0.000 0.000 3/27378 980.0 1.952 1.952 0.983 0.000 0.000 0.000 3/27378 990.0 1.933 1.933 0.973 0.000 0.000 0.000 3/27378 1000.0 1.914 1.914 0.963 0.000 0.000 0.000 3/27378 Thermal conductivity related properties were written into "kappa-m13139.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:39:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|