----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:21:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.805995490804428 0.000000000000000 0.000000000000000 b -1.902997745402214 3.296088781725658 0.000000000000000 c 0.000000000000000 0.000000000000000 8.213184569999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.65039599535635 14.007 3 N 0.00000000000000 0.00000000000000 0.34960400464365 14.007 *4 O 0.66666666666667 0.33333333333333 0.89720273924703 15.999 5 O 0.33333333333333 0.66666666666667 0.10279726075297 15.999 *6 Sm 0.66666666666667 0.33333333333333 0.17899401932358 150.360 7 Sm 0.33333333333333 0.66666666666667 0.82100598067642 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.805995490804428 0.000000000000000 0.000000000000000 b -1.902997745402214 3.296088781725658 0.000000000000000 c 0.000000000000000 0.000000000000000 8.213184569999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.65039599535635 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.34960400464365 14.007 > 3 *4 O 0.66666666666667 0.33333333333333 0.89720273924703 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.10279726075297 15.999 > 5 *6 Sm 0.66666666666667 0.33333333333333 0.17899401932358 150.360 > 6 7 Sm 0.33333333333333 0.66666666666667 0.82100598067642 150.360 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.417986472413284 0.000000000000000 0.000000000000000 b -5.708993236206642 9.888266345176975 0.000000000000000 c 0.000000000000000 0.000000000000000 16.426369139999998 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.32519799767818 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.32519799767818 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.32519799767818 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.32519799767818 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.32519799767818 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.32519799767818 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.32519799767818 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.32519799767818 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.32519799767818 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.82519799767818 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.82519799767818 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.82519799767818 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.82519799767818 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.82519799767818 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.82519799767818 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.82519799767818 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.82519799767818 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.82519799767818 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.17480200232182 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.17480200232182 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.17480200232182 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.17480200232182 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.17480200232182 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.17480200232182 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.17480200232182 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.17480200232182 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.17480200232182 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.67480200232182 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.67480200232182 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.67480200232182 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.67480200232182 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.67480200232182 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.67480200232182 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.67480200232182 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.67480200232182 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.67480200232182 14.007 > 3 *55 O 0.22222222222222 0.11111111111111 0.44860136962351 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.44860136962351 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.44860136962351 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.44860136962351 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.44860136962351 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.44860136962351 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.44860136962351 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.44860136962351 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.44860136962351 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.94860136962351 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.94860136962351 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.94860136962351 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.94860136962351 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.94860136962351 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.94860136962351 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.94860136962351 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.94860136962351 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.94860136962351 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.05139863037649 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.05139863037649 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.05139863037649 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.05139863037649 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.05139863037649 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.05139863037649 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.05139863037649 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.05139863037649 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.05139863037649 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.55139863037649 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.55139863037649 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.55139863037649 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.55139863037649 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.55139863037649 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.55139863037649 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.55139863037649 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.55139863037649 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.55139863037649 15.999 > 5 *91 Sm 0.22222222222222 0.11111111111111 0.08949700966179 150.360 > 6 92 Sm 0.55555555555556 0.11111111111111 0.08949700966179 150.360 > 6 93 Sm 0.88888888888889 0.11111111111111 0.08949700966179 150.360 > 6 94 Sm 0.22222222222222 0.44444444444444 0.08949700966179 150.360 > 6 95 Sm 0.55555555555556 0.44444444444444 0.08949700966179 150.360 > 6 96 Sm 0.88888888888889 0.44444444444444 0.08949700966179 150.360 > 6 97 Sm 0.22222222222222 0.77777777777778 0.08949700966179 150.360 > 6 98 Sm 0.55555555555556 0.77777777777778 0.08949700966179 150.360 > 6 99 Sm 0.88888888888889 0.77777777777778 0.08949700966179 150.360 > 6 100 Sm 0.22222222222222 0.11111111111111 0.58949700966179 150.360 > 6 101 Sm 0.55555555555556 0.11111111111111 0.58949700966179 150.360 > 6 102 Sm 0.88888888888889 0.11111111111111 0.58949700966179 150.360 > 6 103 Sm 0.22222222222222 0.44444444444444 0.58949700966179 150.360 > 6 104 Sm 0.55555555555556 0.44444444444444 0.58949700966179 150.360 > 6 105 Sm 0.88888888888889 0.44444444444444 0.58949700966179 150.360 > 6 106 Sm 0.22222222222222 0.77777777777778 0.58949700966179 150.360 > 6 107 Sm 0.55555555555556 0.77777777777778 0.58949700966179 150.360 > 6 108 Sm 0.88888888888889 0.77777777777778 0.58949700966179 150.360 > 6 109 Sm 0.11111111111111 0.22222222222222 0.41050299033821 150.360 > 7 110 Sm 0.44444444444444 0.22222222222222 0.41050299033821 150.360 > 7 111 Sm 0.77777777777778 0.22222222222222 0.41050299033821 150.360 > 7 112 Sm 0.11111111111111 0.55555555555556 0.41050299033821 150.360 > 7 113 Sm 0.44444444444444 0.55555555555556 0.41050299033821 150.360 > 7 114 Sm 0.77777777777778 0.55555555555556 0.41050299033821 150.360 > 7 115 Sm 0.11111111111111 0.88888888888889 0.41050299033821 150.360 > 7 116 Sm 0.44444444444444 0.88888888888889 0.41050299033821 150.360 > 7 117 Sm 0.77777777777778 0.88888888888889 0.41050299033821 150.360 > 7 118 Sm 0.11111111111111 0.22222222222222 0.91050299033821 150.360 > 7 119 Sm 0.44444444444444 0.22222222222222 0.91050299033821 150.360 > 7 120 Sm 0.77777777777778 0.22222222222222 0.91050299033821 150.360 > 7 121 Sm 0.11111111111111 0.55555555555556 0.91050299033821 150.360 > 7 122 Sm 0.44444444444444 0.55555555555556 0.91050299033821 150.360 > 7 123 Sm 0.77777777777778 0.55555555555556 0.91050299033821 150.360 > 7 124 Sm 0.11111111111111 0.88888888888889 0.91050299033821 150.360 > 7 125 Sm 0.44444444444444 0.88888888888889 0.91050299033821 150.360 > 7 126 Sm 0.77777777777778 0.88888888888889 0.91050299033821 150.360 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7823240 -0.0000000 0.0000000 0.0000000 3.7823240 0.0000000 0.0000000 0.0000000 5.1637162 -------------------------- Born effective charges -------------------------- 1 C -0.2297069 -0.0000000 0.0000000 0.0000000 -0.2297069 0.0000000 0.0000000 0.0000000 5.3340193 2 N -1.2093868 0.0000000 0.0000000 0.0000000 -1.2093868 0.0000000 0.0000000 0.0000000 -3.9721225 3 N -1.2093868 0.0000000 0.0000000 0.0000000 -1.2093868 0.0000000 0.0000000 0.0000000 -3.9721225 4 O -2.5826680 0.0000000 0.0000000 0.0000000 -2.5826680 0.0000000 0.0000000 0.0000000 -2.7175716 5 O -2.5826680 0.0000000 0.0000000 0.0000000 -2.5826680 0.0000000 0.0000000 0.0000000 -2.7175716 6 Sm 3.9069082 -0.0000000 0.0000000 0.0000000 3.9069082 0.0000000 0.0000000 0.0000000 4.0226844 7 Sm 3.9069082 -0.0000000 0.0000000 0.0000000 3.9069082 0.0000000 0.0000000 0.0000000 4.0226844 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 322 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.020 Solver_block: 80 / 80 - Time: 0.348 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.435 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 322 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), 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 23:21:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:21:25]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.805995490804428 0.000000000000000 0.000000000000000 b -1.902997745402214 3.296088781725658 0.000000000000000 c 0.000000000000000 0.000000000000000 8.213184569999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.65039599535635 14.007 3 N 0.00000000000000 0.00000000000000 0.34960400464365 14.007 4 O 0.66666666666667 0.33333333333333 0.89720273924703 15.999 5 O 0.33333333333333 0.66666666666667 0.10279726075297 15.999 6 Sm 0.66666666666667 0.33333333333333 0.17899401932358 150.360 7 Sm 0.33333333333333 0.66666666666667 0.82100598067642 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.417986472413284 0.000000000000000 0.000000000000000 b -5.708993236206642 9.888266345176975 0.000000000000000 c 0.000000000000000 0.000000000000000 16.426369139999998 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32519799767818 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32519799767818 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32519799767818 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32519799767818 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32519799767818 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32519799767818 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32519799767818 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32519799767818 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32519799767818 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82519799767818 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82519799767818 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82519799767818 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82519799767818 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82519799767818 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82519799767818 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82519799767818 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82519799767818 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82519799767818 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17480200232182 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17480200232182 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17480200232182 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17480200232182 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17480200232182 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17480200232182 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17480200232182 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17480200232182 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17480200232182 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67480200232182 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67480200232182 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67480200232182 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67480200232182 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67480200232182 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67480200232182 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67480200232182 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67480200232182 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67480200232182 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.44860136962351 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.44860136962351 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.44860136962351 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.44860136962351 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.44860136962351 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.44860136962351 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.44860136962351 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.44860136962351 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.44860136962351 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.94860136962351 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.94860136962351 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.94860136962351 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.94860136962351 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.94860136962351 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.94860136962351 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.94860136962351 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.94860136962351 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.94860136962351 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.05139863037649 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.05139863037649 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.05139863037649 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.05139863037649 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.05139863037649 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.05139863037649 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.05139863037649 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.05139863037649 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.05139863037649 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.55139863037649 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.55139863037649 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.55139863037649 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.55139863037649 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.55139863037649 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.55139863037649 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.55139863037649 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.55139863037649 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.55139863037649 15.999 > 73 91 Sm 0.22222222222222 0.11111111111111 0.08949700966179 150.360 > 91 92 Sm 0.55555555555556 0.11111111111111 0.08949700966179 150.360 > 91 93 Sm 0.88888888888889 0.11111111111111 0.08949700966179 150.360 > 91 94 Sm 0.22222222222222 0.44444444444444 0.08949700966179 150.360 > 91 95 Sm 0.55555555555556 0.44444444444444 0.08949700966179 150.360 > 91 96 Sm 0.88888888888889 0.44444444444444 0.08949700966179 150.360 > 91 97 Sm 0.22222222222222 0.77777777777778 0.08949700966179 150.360 > 91 98 Sm 0.55555555555556 0.77777777777778 0.08949700966179 150.360 > 91 99 Sm 0.88888888888889 0.77777777777778 0.08949700966179 150.360 > 91 100 Sm 0.22222222222222 0.11111111111111 0.58949700966179 150.360 > 91 101 Sm 0.55555555555556 0.11111111111111 0.58949700966179 150.360 > 91 102 Sm 0.88888888888889 0.11111111111111 0.58949700966179 150.360 > 91 103 Sm 0.22222222222222 0.44444444444444 0.58949700966179 150.360 > 91 104 Sm 0.55555555555556 0.44444444444444 0.58949700966179 150.360 > 91 105 Sm 0.88888888888889 0.44444444444444 0.58949700966179 150.360 > 91 106 Sm 0.22222222222222 0.77777777777778 0.58949700966179 150.360 > 91 107 Sm 0.55555555555556 0.77777777777778 0.58949700966179 150.360 > 91 108 Sm 0.88888888888889 0.77777777777778 0.58949700966179 150.360 > 91 109 Sm 0.11111111111111 0.22222222222222 0.41050299033821 150.360 > 109 110 Sm 0.44444444444444 0.22222222222222 0.41050299033821 150.360 > 109 111 Sm 0.77777777777778 0.22222222222222 0.41050299033821 150.360 > 109 112 Sm 0.11111111111111 0.55555555555556 0.41050299033821 150.360 > 109 113 Sm 0.44444444444444 0.55555555555556 0.41050299033821 150.360 > 109 114 Sm 0.77777777777778 0.55555555555556 0.41050299033821 150.360 > 109 115 Sm 0.11111111111111 0.88888888888889 0.41050299033821 150.360 > 109 116 Sm 0.44444444444444 0.88888888888889 0.41050299033821 150.360 > 109 117 Sm 0.77777777777778 0.88888888888889 0.41050299033821 150.360 > 109 118 Sm 0.11111111111111 0.22222222222222 0.91050299033821 150.360 > 109 119 Sm 0.44444444444444 0.22222222222222 0.91050299033821 150.360 > 109 120 Sm 0.77777777777778 0.22222222222222 0.91050299033821 150.360 > 109 121 Sm 0.11111111111111 0.55555555555556 0.91050299033821 150.360 > 109 122 Sm 0.44444444444444 0.55555555555556 0.91050299033821 150.360 > 109 123 Sm 0.77777777777778 0.55555555555556 0.91050299033821 150.360 > 109 124 Sm 0.11111111111111 0.88888888888889 0.91050299033821 150.360 > 109 125 Sm 0.44444444444444 0.88888888888889 0.91050299033821 150.360 > 109 126 Sm 0.77777777777778 0.88888888888889 0.91050299033821 150.360 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7823240 -0.0000000 0.0000000 0.0000000 3.7823240 0.0000000 0.0000000 0.0000000 5.1637162 -------------------------- Born effective charges -------------------------- 1 C -0.2297069 -0.0000000 0.0000000 0.0000000 -0.2297069 0.0000000 0.0000000 0.0000000 5.3340193 2 N -1.2093868 0.0000000 0.0000000 0.0000000 -1.2093868 0.0000000 0.0000000 0.0000000 -3.9721225 3 N -1.2093868 0.0000000 0.0000000 0.0000000 -1.2093868 0.0000000 0.0000000 0.0000000 -3.9721225 4 O -2.5826680 0.0000000 0.0000000 0.0000000 -2.5826680 0.0000000 0.0000000 0.0000000 -2.7175716 5 O -2.5826680 0.0000000 0.0000000 0.0000000 -2.5826680 0.0000000 0.0000000 0.0000000 -2.7175716 6 Sm 3.9069082 -0.0000000 0.0000000 0.0000000 3.9069082 0.0000000 0.0000000 0.0000000 4.0226844 7 Sm 3.9069082 -0.0000000 0.0000000 0.0000000 3.9069082 0.0000000 0.0000000 0.0000000 4.0226844 ---------------------------------------------------------------------------- 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[ 19, 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[ 55, 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 23:21:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:21:36]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.805995490804428 0.000000000000000 0.000000000000000 b -1.902997745402214 3.296088781725658 0.000000000000000 c 0.000000000000000 0.000000000000000 8.213184569999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.65039599535635 14.007 3 N 0.00000000000000 0.00000000000000 0.34960400464365 14.007 4 O 0.66666666666667 0.33333333333333 0.89720273924703 15.999 5 O 0.33333333333333 0.66666666666667 0.10279726075297 15.999 6 Sm 0.66666666666667 0.33333333333333 0.17899401932358 150.360 7 Sm 0.33333333333333 0.66666666666667 0.82100598067642 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.417986472413284 0.000000000000000 0.000000000000000 b -5.708993236206642 9.888266345176975 0.000000000000000 c 0.000000000000000 0.000000000000000 16.426369139999998 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32519799767818 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32519799767818 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32519799767818 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32519799767818 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32519799767818 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32519799767818 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32519799767818 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32519799767818 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32519799767818 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82519799767818 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82519799767818 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82519799767818 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82519799767818 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82519799767818 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82519799767818 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82519799767818 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82519799767818 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82519799767818 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17480200232182 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17480200232182 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17480200232182 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17480200232182 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17480200232182 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17480200232182 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17480200232182 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17480200232182 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17480200232182 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67480200232182 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67480200232182 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67480200232182 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67480200232182 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67480200232182 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67480200232182 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67480200232182 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67480200232182 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67480200232182 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.44860136962351 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.44860136962351 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.44860136962351 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.44860136962351 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.44860136962351 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.44860136962351 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.44860136962351 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.44860136962351 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.44860136962351 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.94860136962351 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.94860136962351 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.94860136962351 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.94860136962351 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.94860136962351 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.94860136962351 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.94860136962351 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.94860136962351 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.94860136962351 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.05139863037649 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.05139863037649 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.05139863037649 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.05139863037649 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.05139863037649 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.05139863037649 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.05139863037649 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.05139863037649 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.05139863037649 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.55139863037649 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.55139863037649 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.55139863037649 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.55139863037649 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.55139863037649 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.55139863037649 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.55139863037649 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.55139863037649 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.55139863037649 15.999 > 73 91 Sm 0.22222222222222 0.11111111111111 0.08949700966179 150.360 > 91 92 Sm 0.55555555555556 0.11111111111111 0.08949700966179 150.360 > 91 93 Sm 0.88888888888889 0.11111111111111 0.08949700966179 150.360 > 91 94 Sm 0.22222222222222 0.44444444444444 0.08949700966179 150.360 > 91 95 Sm 0.55555555555556 0.44444444444444 0.08949700966179 150.360 > 91 96 Sm 0.88888888888889 0.44444444444444 0.08949700966179 150.360 > 91 97 Sm 0.22222222222222 0.77777777777778 0.08949700966179 150.360 > 91 98 Sm 0.55555555555556 0.77777777777778 0.08949700966179 150.360 > 91 99 Sm 0.88888888888889 0.77777777777778 0.08949700966179 150.360 > 91 100 Sm 0.22222222222222 0.11111111111111 0.58949700966179 150.360 > 91 101 Sm 0.55555555555556 0.11111111111111 0.58949700966179 150.360 > 91 102 Sm 0.88888888888889 0.11111111111111 0.58949700966179 150.360 > 91 103 Sm 0.22222222222222 0.44444444444444 0.58949700966179 150.360 > 91 104 Sm 0.55555555555556 0.44444444444444 0.58949700966179 150.360 > 91 105 Sm 0.88888888888889 0.44444444444444 0.58949700966179 150.360 > 91 106 Sm 0.22222222222222 0.77777777777778 0.58949700966179 150.360 > 91 107 Sm 0.55555555555556 0.77777777777778 0.58949700966179 150.360 > 91 108 Sm 0.88888888888889 0.77777777777778 0.58949700966179 150.360 > 91 109 Sm 0.11111111111111 0.22222222222222 0.41050299033821 150.360 > 109 110 Sm 0.44444444444444 0.22222222222222 0.41050299033821 150.360 > 109 111 Sm 0.77777777777778 0.22222222222222 0.41050299033821 150.360 > 109 112 Sm 0.11111111111111 0.55555555555556 0.41050299033821 150.360 > 109 113 Sm 0.44444444444444 0.55555555555556 0.41050299033821 150.360 > 109 114 Sm 0.77777777777778 0.55555555555556 0.41050299033821 150.360 > 109 115 Sm 0.11111111111111 0.88888888888889 0.41050299033821 150.360 > 109 116 Sm 0.44444444444444 0.88888888888889 0.41050299033821 150.360 > 109 117 Sm 0.77777777777778 0.88888888888889 0.41050299033821 150.360 > 109 118 Sm 0.11111111111111 0.22222222222222 0.91050299033821 150.360 > 109 119 Sm 0.44444444444444 0.22222222222222 0.91050299033821 150.360 > 109 120 Sm 0.77777777777778 0.22222222222222 0.91050299033821 150.360 > 109 121 Sm 0.11111111111111 0.55555555555556 0.91050299033821 150.360 > 109 122 Sm 0.44444444444444 0.55555555555556 0.91050299033821 150.360 > 109 123 Sm 0.77777777777778 0.55555555555556 0.91050299033821 150.360 > 109 124 Sm 0.11111111111111 0.88888888888889 0.91050299033821 150.360 > 109 125 Sm 0.44444444444444 0.88888888888889 0.91050299033821 150.360 > 109 126 Sm 0.77777777777778 0.88888888888889 0.91050299033821 150.360 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7823240 -0.0000000 0.0000000 0.0000000 3.7823240 0.0000000 0.0000000 0.0000000 5.1637162 -------------------------- Born effective charges -------------------------- 1 C -0.2297069 -0.0000000 0.0000000 0.0000000 -0.2297069 0.0000000 0.0000000 0.0000000 5.3340193 2 N -1.2093868 0.0000000 0.0000000 0.0000000 -1.2093868 0.0000000 0.0000000 0.0000000 -3.9721225 3 N -1.2093868 0.0000000 0.0000000 0.0000000 -1.2093868 0.0000000 0.0000000 0.0000000 -3.9721225 4 O -2.5826680 0.0000000 0.0000000 0.0000000 -2.5826680 0.0000000 0.0000000 0.0000000 -2.7175716 5 O -2.5826680 0.0000000 0.0000000 0.0000000 -2.5826680 0.0000000 0.0000000 0.0000000 -2.7175716 6 Sm 3.9069082 -0.0000000 0.0000000 0.0000000 3.9069082 0.0000000 0.0000000 0.0000000 4.0226844 7 Sm 3.9069082 -0.0000000 0.0000000 0.0000000 3.9069082 0.0000000 0.0000000 0.0000000 4.0226844 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 ... [ 15 15 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.89, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 12.119 ( 0.000 0.000 0.000) 0.000 12.119 ( 0.000 0.000 0.000) 0.000 13.286 ( 0.000 0.000 0.000) 0.000 13.511 ( 0.000 0.000 0.000) 0.000 13.826 ( 0.000 0.000 0.000) 0.000 13.826 ( 0.000 0.000 0.000) 0.000 18.870 ( 0.000 0.000 0.000) 0.000 18.870 ( 0.000 0.000 0.000) 0.000 39.047 ( 0.000 0.000 0.000) 0.000 63.579 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 19.032 10.988 3.764) 22.296 0.518 ( 22.186 12.809 4.424) 25.998 1.093 ( 46.439 26.812 -3.079) 53.711 2.871 ( 3.879 2.240 -0.761) 4.544 3.026 ( 16.186 9.345 0.300) 18.693 5.848 ( 0.443 0.256 -0.896) 1.032 5.944 ( -4.631 -2.674 -0.112) 5.349 6.482 ( 1.499 0.866 1.122) 2.063 6.492 ( 2.393 1.382 -0.207) 2.771 7.352 ( -2.316 -1.337 -1.768) 3.206 7.457 ( -0.707 -0.408 0.939) 1.244 12.090 ( -2.579 -1.489 -0.930) 3.120 12.915 ( -22.507 -12.995 3.049) 26.167 13.421 ( -7.467 -4.311 -3.207) 9.199 13.810 ( -1.241 -0.717 0.694) 1.592 14.166 ( 19.918 11.500 -8.929) 24.672 16.065 ( 2.698 1.558 8.389) 8.949 18.874 ( 0.289 0.167 -0.025) 0.334 19.170 ( -0.042 -0.024 0.308) 0.311 39.041 ( -0.501 -0.289 -0.001) 0.579 63.475 ( -8.652 -4.995 -0.025) 9.990 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 22.787 13.156 3.731) 26.575 1.035 ( 22.096 12.757 3.454) 25.747 2.158 ( 44.411 25.641 -1.366) 51.299 3.004 ( 7.340 4.238 -1.184) 8.558 3.521 ( 24.947 14.403 0.315) 28.808 5.790 ( -8.339 -4.815 -0.989) 9.680 5.864 ( 0.997 0.576 -1.472) 1.869 6.531 ( 2.606 1.504 1.904) 3.561 6.570 ( 4.159 2.401 -1.229) 4.958 7.270 ( -4.719 -2.724 1.455) 5.640 7.425 ( -2.151 -1.242 -2.394) 3.449 11.992 ( -5.893 -3.402 -1.442) 6.955 12.383 ( -22.169 -12.799 0.862) 25.614 13.182 ( -12.519 -7.228 -4.773) 15.224 13.777 ( -1.426 -0.823 1.034) 1.944 14.617 ( 17.973 10.377 -10.884) 23.434 16.141 ( 3.416 1.972 13.692) 14.249 18.883 ( 0.527 0.304 -0.041) 0.610 19.170 ( 0.070 0.041 0.546) 0.552 39.027 ( -0.685 -0.395 -0.005) 0.791 63.191 ( -15.163 -8.754 -0.007) 17.508 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 24.102 13.915 3.596) 28.062 1.544 ( 21.304 12.300 2.474) 24.724 3.144 ( 39.356 22.722 2.203) 45.497 3.206 ( 9.733 5.619 -1.291) 11.313 4.140 ( 27.231 15.722 -0.383) 31.446 5.571 ( -9.983 -5.763 -3.510) 12.049 5.894 ( 1.550 0.895 -1.532) 2.356 6.599 ( 3.147 1.817 2.140) 4.217 6.680 ( 5.009 2.892 -3.242) 6.631 7.130 ( -7.322 -4.228 1.558) 8.597 7.357 ( -3.425 -1.977 -1.257) 4.149 11.809 ( -9.898 -5.715 -1.327) 11.506 11.902 ( -18.686 -10.789 -1.556) 21.633 12.856 ( -15.042 -8.685 -3.323) 17.684 13.755 ( -0.167 -0.096 0.852) 0.874 14.989 ( 13.725 7.924 -11.528) 19.598 16.215 ( 2.897 1.673 15.243) 15.606 18.898 ( 0.677 0.391 -0.044) 0.782 19.175 ( 0.379 0.219 0.658) 0.790 39.012 ( -0.502 -0.290 -0.017) 0.579 62.794 ( -18.268 -10.547 0.059) 21.094 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 23.323 13.465 3.357) 27.139 2.020 ( 19.193 11.081 1.787) 22.234 3.445 ( 10.444 6.030 -1.254) 12.124 3.940 ( 26.815 15.481 8.043) 31.990 4.764 ( 25.778 14.883 -2.217) 29.849 5.362 ( -6.445 -3.721 -7.934) 10.878 5.935 ( 1.898 1.096 -1.147) 2.473 6.673 ( 3.133 1.809 1.850) 4.063 6.795 ( 4.602 2.657 -4.837) 7.186 6.931 ( -9.453 -5.458 -4.746) 11.903 7.283 ( -2.457 -1.418 6.865) 7.428 11.516 ( -14.417 -8.324 -3.727) 17.060 11.536 ( -13.184 -7.612 -0.793) 15.244 12.494 ( -15.710 -9.070 -0.434) 18.145 13.773 ( 1.681 0.971 0.362) 1.975 15.250 ( 8.557 4.940 -10.208) 14.206 16.280 ( 2.860 1.651 13.217) 13.624 18.914 ( 0.713 0.412 -0.035) 0.824 19.188 ( 0.734 0.424 0.625) 1.053 39.004 ( -0.159 -0.092 -0.035) 0.187 62.366 ( -17.845 -10.303 0.139) 20.606 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 15.385 8.883 1.318) 17.814 2.525 ( 21.215 12.249 3.104) 24.693 3.679 ( 9.284 5.360 -1.081) 10.774 4.287 ( 2.104 1.215 9.014) 9.336 5.326 ( 18.847 10.881 0.894) 21.781 5.356 ( 9.398 5.426 -12.977) 16.916 5.980 ( 1.905 1.100 -0.629) 2.288 6.695 ( -9.451 -5.457 -5.529) 12.234 6.741 ( 2.635 1.521 1.267) 3.296 6.901 ( 3.752 2.166 -8.423) 9.472 7.258 ( 0.351 0.203 12.574) 12.581 11.214 ( -13.799 -7.967 -0.267) 15.936 11.227 ( -10.378 -5.992 -5.284) 13.097 12.137 ( -14.513 -8.379 2.273) 16.912 13.828 ( 2.782 1.606 -0.045) 3.213 15.392 ( 3.825 2.209 -6.905) 8.197 16.353 ( 3.315 1.914 8.662) 9.470 18.930 ( 0.628 0.363 -0.021) 0.726 19.207 ( 0.894 0.516 0.481) 1.139 39.004 ( 0.102 0.059 -0.049) 0.128 61.983 ( -14.570 -8.412 0.181) 16.825 ======================= Grid point 6 (7/146) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 9.951 5.745 0.854) 11.523 2.988 ( 18.256 10.540 2.839) 21.271 3.866 ( 6.447 3.722 -0.723) 7.480 4.152 ( -10.576 -6.106 2.613) 12.488 5.514 ( 6.016 3.473 -3.176) 7.639 5.790 ( 15.765 9.102 -3.434) 18.525 6.021 ( 1.473 0.850 -0.254) 1.720 6.513 ( -5.657 -3.266 -4.731) 8.065 6.793 ( 1.751 1.011 0.669) 2.130 6.979 ( 2.943 1.699 -4.790) 5.873 7.289 ( 1.875 1.082 9.907) 10.141 10.921 ( -10.625 -6.134 0.006) 12.268 11.030 ( -6.408 -3.699 -5.169) 9.025 11.836 ( -10.750 -6.207 3.277) 12.839 13.892 ( 2.482 1.433 -0.177) 2.871 15.445 ( 1.101 0.636 -3.501) 3.724 16.427 ( 2.809 1.622 4.214) 5.317 18.943 ( 0.432 0.249 -0.009) 0.498 19.227 ( 0.726 0.419 0.290) 0.887 39.008 ( 0.170 0.098 -0.045) 0.202 61.700 ( -9.406 -5.430 0.151) 10.862 ======================= Grid point 7 (8/146) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 3.435 1.983 0.299) 3.977 3.358 ( 12.042 6.952 1.916) 14.036 3.887 ( -10.055 -5.805 -0.541) 11.623 3.970 ( 2.324 1.342 -0.248) 2.695 5.594 ( 1.241 0.716 -1.157) 1.841 6.044 ( 5.664 3.270 -1.186) 6.647 6.045 ( 0.568 0.328 -0.061) 0.658 6.434 ( -1.394 -0.805 -1.377) 2.118 6.821 ( 0.613 0.354 0.198) 0.735 7.031 ( 1.273 0.735 -1.281) 1.949 7.326 ( 0.967 0.558 3.411) 3.589 10.745 ( -4.016 -2.318 0.034) 4.637 10.930 ( -2.171 -1.254 -2.274) 3.385 11.658 ( -4.066 -2.348 1.602) 4.961 13.934 ( 0.981 0.566 -0.085) 1.136 15.458 ( 0.168 0.097 -1.028) 1.046 16.474 ( 1.085 0.627 1.185) 1.725 18.949 ( 0.154 0.089 -0.002) 0.178 19.239 ( 0.278 0.160 0.095) 0.334 39.011 ( 0.077 0.044 -0.018) 0.091 61.551 ( -3.237 -1.869 0.059) 3.738 ======================= Grid point 16 (9/146) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 12.661 21.929 0.000) 25.321 0.928 ( 13.427 23.256 0.000) 26.854 1.868 ( 25.747 44.595 0.000) 51.493 2.974 ( 4.205 7.283 0.000) 8.410 3.358 ( 13.104 22.697 0.000) 26.208 5.840 ( -4.312 -7.469 0.000) 8.625 5.859 ( 0.510 0.884 0.000) 1.020 6.517 ( 1.470 2.546 0.000) 2.939 6.544 ( 2.066 3.578 0.000) 4.132 7.298 ( -2.368 -4.101 0.000) 4.735 7.437 ( -0.976 -1.691 0.000) 1.952 12.030 ( -2.628 -4.552 0.000) 5.256 12.523 ( -13.212 -22.884 0.000) 26.424 13.247 ( -7.006 -12.135 0.000) 14.012 13.772 ( -1.030 -1.785 0.000) 2.061 14.529 ( 11.771 20.389 0.000) 23.543 16.111 ( 1.525 2.642 0.000) 3.051 18.881 ( 0.297 0.514 0.000) 0.594 19.169 ( -0.009 -0.016 0.000) 0.019 39.031 ( -0.392 -0.678 0.000) 0.783 63.282 ( -7.922 -13.721 0.000) 15.843 ======================= Grid point 17 (10/146) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 18.657 20.261 1.904) 27.608 1.412 ( 15.145 22.228 1.552) 26.942 2.790 ( 31.931 34.771 0.355) 47.209 3.156 ( 6.255 10.365 -0.687) 12.126 3.894 ( 21.013 21.769 -0.009) 30.256 5.654 ( -7.357 -8.365 -1.290) 11.214 5.884 ( 1.011 1.319 -0.845) 1.864 6.580 ( 2.188 3.293 1.297) 4.161 6.633 ( 3.792 3.677 -1.455) 5.479 7.186 ( -4.761 -5.573 1.258) 7.436 7.384 ( -2.425 -2.850 -1.435) 4.008 11.897 ( -6.606 -6.249 -0.763) 9.125 12.057 ( -15.177 -18.126 -0.408) 23.645 12.958 ( -10.302 -14.053 -2.186) 17.561 13.747 ( 0.043 -1.229 0.515) 1.333 14.922 ( 10.261 17.697 -6.634) 21.506 16.162 ( 2.691 -0.062 8.594) 9.005 18.894 ( 0.468 0.725 -0.024) 0.863 19.171 ( 0.199 0.076 0.343) 0.404 39.016 ( -0.455 -0.543 -0.006) 0.708 62.942 ( -13.296 -15.353 0.017) 20.310 ======================= Grid point 18 (11/146) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 20.248 18.128 2.523) 27.294 1.896 ( 14.695 21.179 1.449) 25.819 3.382 ( 7.644 11.334 -1.108) 13.715 3.648 ( 28.268 25.703 4.508) 38.472 4.494 ( 23.321 18.623 -1.180) 29.867 5.437 ( -7.495 -6.815 -4.511) 11.089 5.920 ( 1.425 1.635 -0.995) 2.386 6.654 ( 2.196 3.525 1.690) 4.484 6.744 ( 4.534 3.330 -3.657) 6.709 7.018 ( -7.289 -6.693 -1.090) 9.955 7.305 ( -2.622 -3.109 2.381) 4.712 11.633 ( -12.446 -13.937 -1.771) 18.769 11.684 ( -11.443 -7.971 -1.169) 13.995 12.617 ( -11.975 -14.251 -1.199) 18.653 13.755 ( 1.395 0.576 0.397) 1.560 15.229 ( 5.798 14.514 -9.359) 18.217 16.206 ( 4.118 -2.684 11.897) 12.873 18.911 ( 0.500 0.918 -0.031) 1.046 19.179 ( 0.581 0.179 0.490) 0.781 39.006 ( -0.239 -0.300 -0.021) 0.384 62.533 ( -15.315 -14.751 0.082) 21.264 ======================= Grid point 19 (12/146) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 18.666 15.500 2.655) 24.407 2.345 ( 13.252 19.431 1.083) 23.545 3.625 ( 6.892 10.979 -1.195) 13.018 4.219 ( 12.116 11.450 9.609) 19.242 5.068 ( 22.752 14.676 -3.494) 27.299 5.318 ( 0.128 0.135 -7.971) 7.973 5.964 ( 1.602 1.704 -0.731) 2.450 6.711 ( 0.061 0.075 0.751) 0.757 6.813 ( -6.801 -2.992 -1.915) 7.673 6.853 ( 3.714 1.668 -8.770) 9.669 7.251 ( -0.360 -1.524 9.563) 9.690 11.308 ( -9.612 -11.413 -3.518) 15.330 11.383 ( -13.570 -7.855 -0.845) 15.702 12.262 ( -12.267 -13.332 1.028) 18.146 13.807 ( 2.452 2.695 0.028) 3.643 15.410 ( 0.872 9.963 -8.263) 12.973 16.263 ( 5.971 -3.253 10.221) 12.276 18.929 ( 0.388 1.056 -0.026) 1.125 19.194 ( 0.934 0.174 0.466) 1.058 39.002 ( 0.045 -0.117 -0.038) 0.131 62.132 ( -14.162 -12.353 0.144) 18.793 ======================= Grid point 20 (13/146) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 8.481 15.513 1.366) 17.733 2.787 ( 17.207 13.627 1.902) 22.032 3.829 ( 4.863 7.917 -1.103) 9.356 4.289 ( -7.399 0.918 5.953) 9.541 5.440 ( 7.168 5.279 -4.325) 9.897 5.571 ( 19.546 10.049 -4.290) 22.393 6.008 ( 1.455 1.487 -0.444) 2.127 6.564 ( -6.390 -6.898 -5.036) 10.667 6.806 ( 0.210 4.145 0.302) 4.162 6.936 ( 3.540 1.345 -5.513) 6.688 7.263 ( 1.925 0.375 10.870) 11.046 11.051 ( -10.194 -7.987 -1.274) 13.013 11.090 ( -8.622 -7.250 -3.703) 11.858 11.934 ( -10.430 -11.398 2.744) 15.691 13.885 ( 2.098 4.286 -0.201) 4.776 15.475 ( -1.673 5.204 -4.890) 7.334 16.344 ( 6.254 -2.488 5.931) 8.970 18.945 ( 0.152 1.106 -0.015) 1.117 19.213 ( 1.044 -0.009 0.337) 1.097 39.004 ( 0.223 -0.075 -0.045) 0.239 61.805 ( -10.577 -8.852 0.155) 13.793 ======================= Grid point 21 (14/146) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 1.819 12.537 0.690) 12.687 3.187 ( 14.854 8.725 1.762) 17.317 3.910 ( -1.165 -2.539 -0.813) 2.909 4.141 ( -10.402 8.612 1.372) 13.574 5.576 ( 2.919 2.592 -1.943) 4.361 5.921 ( 11.462 3.627 -2.104) 12.205 6.044 ( 1.207 1.367 -0.393) 1.866 6.430 ( -1.865 -4.763 -2.739) 5.803 6.844 ( -0.519 3.552 0.247) 3.598 7.003 ( 2.630 0.685 -2.388) 3.618 7.306 ( 1.918 0.546 6.246) 6.557 10.818 ( -7.713 -4.024 0.022) 8.700 10.937 ( -2.582 -5.128 -3.694) 6.827 11.689 ( -5.511 -8.180 2.504) 10.176 13.955 ( 0.242 4.762 -0.178) 4.771 15.479 ( -1.657 2.362 -2.042) 3.534 16.417 ( 4.519 -2.476 2.401) 5.685 18.956 ( -0.170 1.052 -0.006) 1.065 19.228 ( 0.833 -0.325 0.170) 0.910 39.007 ( 0.239 -0.142 -0.031) 0.279 61.593 ( -5.404 -4.929 0.100) 7.315 ======================= Grid point 22 (15/146) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -5.032 8.715 0.000) 10.064 3.406 ( 1.402 -2.428 0.000) 2.804 3.816 ( 0.091 -0.157 0.000) 0.182 4.119 ( -7.074 12.252 -0.000) 14.147 5.609 ( -0.424 0.735 0.000) 0.849 6.023 ( 1.240 -2.148 -0.000) 2.480 6.082 ( 0.025 -0.043 -0.000) 0.050 6.393 ( 1.770 -3.065 -0.000) 3.539 6.857 ( -1.635 2.832 -0.000) 3.270 7.031 ( 0.362 -0.627 -0.000) 0.723 7.327 ( 0.265 -0.460 0.000) 0.531 10.727 ( -0.280 0.486 -0.000) 0.561 10.889 ( 1.445 -2.502 0.000) 2.889 11.596 ( 2.146 -3.718 -0.000) 4.293 13.982 ( -2.270 3.932 0.000) 4.540 15.475 ( -0.982 1.701 -0.000) 1.964 16.445 ( 2.036 -3.527 0.000) 4.073 18.960 ( -0.518 0.898 -0.000) 1.037 19.234 ( 0.381 -0.660 -0.000) 0.762 39.009 ( 0.135 -0.234 -0.000) 0.271 61.521 ( 0.642 -1.113 0.000) 1.285 ======================= Grid point 33 (16/146) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 13.559 23.485 0.000) 27.118 1.885 ( 13.827 23.948 0.000) 27.653 3.371 ( 8.140 14.098 0.000) 16.279 3.530 ( 19.166 33.197 0.000) 38.332 4.373 ( 14.342 24.841 0.000) 28.684 5.471 ( -5.235 -9.068 0.000) 10.471 5.916 ( 1.080 1.871 0.000) 2.161 6.657 ( 2.369 4.103 0.000) 4.738 6.716 ( 2.567 4.446 0.000) 5.134 7.048 ( -4.612 -7.989 0.000) 9.224 7.312 ( -2.304 -3.990 0.000) 4.608 11.671 ( -10.054 -17.415 0.000) 20.109 11.749 ( -6.058 -10.492 0.000) 12.116 12.645 ( -9.511 -16.473 0.000) 19.021 13.743 ( 0.596 1.033 0.000) 1.192 15.271 ( 9.176 15.893 0.000) 18.352 16.141 ( -1.039 -1.799 0.000) 2.077 18.912 ( 0.589 1.021 0.000) 1.178 19.174 ( 0.158 0.274 0.000) 0.316 39.006 ( -0.237 -0.411 0.000) 0.474 62.594 ( -10.683 -18.504 0.000) 21.366 ======================= Grid point 34 (17/146) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 15.461 19.687 1.110) 25.056 2.360 ( 12.232 23.934 0.298) 26.881 3.628 ( 6.687 11.900 -0.599) 13.663 4.141 ( 15.096 22.032 4.381) 27.064 4.872 ( 17.230 18.215 -1.827) 25.139 5.329 ( -2.271 -2.708 -3.033) 4.657 5.957 ( 1.306 1.844 -0.334) 2.284 6.724 ( 0.077 1.875 1.059) 2.155 6.807 ( 3.433 2.718 -3.124) 5.378 6.878 ( -5.200 -5.639 -1.553) 7.826 7.242 ( -1.163 -2.596 3.447) 4.469 11.338 ( -8.963 -14.347 -1.337) 16.969 11.507 ( -9.920 -9.979 -0.314) 14.074 12.305 ( -10.156 -16.187 0.185) 19.110 13.793 ( 2.496 3.301 0.016) 4.138 15.532 ( 1.973 14.622 -5.631) 15.793 16.113 ( 3.481 -6.171 6.526) 9.633 18.934 ( 0.541 1.323 -0.014) 1.430 19.182 ( 0.511 0.160 0.200) 0.572 39.001 ( -0.068 -0.206 -0.014) 0.218 62.218 ( -11.715 -15.835 0.055) 19.698 ======================= Grid point 35 (18/146) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 14.979 15.557 1.897) 21.679 2.782 ( 8.423 23.041 -0.251) 24.534 3.828 ( 4.450 7.015 -0.776) 8.343 4.423 ( -1.046 10.391 6.826) 12.476 5.332 ( 17.321 10.273 -7.105) 21.354 5.389 ( 6.730 7.316 -0.787) 9.972 5.996 ( 1.394 1.241 -0.372) 1.903 6.605 ( -6.782 -7.989 -3.115) 10.933 6.847 ( 0.307 3.714 -1.265) 3.935 6.892 ( 3.134 2.237 -2.680) 4.691 7.232 ( 1.458 -0.184 7.384) 7.528 11.076 ( -6.209 -10.959 -2.633) 12.868 11.215 ( -11.827 -8.821 -0.368) 14.759 11.972 ( -9.468 -15.066 1.391) 17.849 13.891 ( 3.188 5.625 -0.178) 6.468 15.618 ( -5.623 9.792 -5.897) 12.738 16.163 ( 8.986 -6.136 6.753) 12.806 18.956 ( 0.264 1.602 -0.017) 1.624 19.194 ( 0.838 -0.181 0.238) 0.890 38.999 ( 0.119 -0.155 -0.028) 0.198 61.883 ( -10.103 -11.949 0.098) 15.648 ======================= Grid point 36 (19/146) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 10.660 12.674 2.980) 16.827 3.111 ( 4.864 18.813 -1.778) 19.513 3.899 ( 0.295 -1.782 -0.339) 1.837 4.433 ( -8.860 14.052 3.367) 16.949 5.543 ( 4.863 4.657 -2.315) 7.120 5.730 ( 14.929 5.386 -2.748) 16.107 6.030 ( 1.477 0.442 -0.430) 1.601 6.422 ( -4.335 -7.132 -3.024) 8.877 6.891 ( 0.011 3.672 -0.189) 3.677 6.966 ( 2.653 2.074 -2.242) 4.045 7.272 ( 2.345 0.343 6.663) 7.072 10.894 ( -4.873 -7.117 -1.941) 8.840 10.951 ( -7.873 -6.299 -1.383) 10.177 11.686 ( -6.426 -12.934 2.097) 14.594 14.002 ( 1.682 7.057 -0.244) 7.258 15.580 ( -5.923 4.924 -2.874) 8.221 16.266 ( 8.243 -4.874 3.344) 10.144 18.974 ( -0.186 1.767 -0.013) 1.777 19.206 ( 0.978 -0.661 0.171) 1.193 39.001 ( 0.229 -0.231 -0.028) 0.327 61.635 ( -6.526 -7.670 0.093) 10.071 ======================= Grid point 37 (20/146) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( -2.133 14.654 1.913) 14.931 3.331 ( 5.237 5.410 -1.569) 7.691 3.834 ( -2.678 -2.979 0.050) 4.006 4.433 ( -10.023 18.008 0.823) 20.626 5.621 ( 0.648 1.933 -0.716) 2.161 5.942 ( 6.335 -1.181 -0.925) 6.510 6.061 ( 1.796 -0.103 -0.540) 1.878 6.325 ( 0.549 -5.594 -0.799) 5.678 6.916 ( -1.080 3.110 -0.004) 3.292 7.018 ( 1.045 1.155 -0.818) 1.759 7.306 ( 1.490 -0.705 2.619) 3.095 10.756 ( -3.585 -2.150 -0.054) 4.180 10.842 ( -0.209 -3.801 -1.531) 4.103 11.510 ( -0.033 -9.393 1.107) 9.458 14.076 ( -1.618 6.810 -0.109) 7.000 15.537 ( -3.437 3.484 -0.810) 4.961 16.334 ( 5.244 -5.568 0.940) 7.707 18.984 ( -0.701 1.733 -0.004) 1.869 19.214 ( 0.857 -1.089 0.060) 1.387 39.002 ( 0.238 -0.334 -0.012) 0.410 61.506 ( -1.645 -3.671 0.038) 4.023 ======================= Grid point 49 (21/146) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 10.872 18.831 0.000) 21.745 2.836 ( 13.007 22.528 0.000) 26.014 3.820 ( 3.566 6.176 0.000) 7.132 4.498 ( 7.395 12.809 0.000) 14.790 5.214 ( 8.989 15.570 0.000) 17.979 5.371 ( 3.993 6.916 0.000) 7.986 5.989 ( 0.732 1.268 0.000) 1.464 6.627 ( -5.299 -9.177 0.000) 10.597 6.855 ( 1.303 2.257 0.000) 2.607 6.884 ( 2.204 3.818 0.000) 4.409 7.217 ( 0.108 0.187 0.000) 0.216 11.073 ( -6.610 -11.449 0.000) 13.220 11.280 ( -7.068 -12.242 0.000) 14.135 11.975 ( -9.327 -16.155 0.000) 18.654 13.890 ( 3.566 6.177 0.000) 7.132 15.789 ( 5.410 9.370 0.000) 10.820 15.982 ( -3.013 -5.219 0.000) 6.026 18.963 ( 0.862 1.493 0.000) 1.723 19.185 ( 0.067 0.115 0.000) 0.133 38.998 ( -0.063 -0.109 0.000) 0.125 61.912 ( -8.136 -14.093 0.000) 16.273 ======================= Grid point 50 (22/146) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 10.705 14.184 0.954) 17.796 3.246 ( 7.148 22.058 -0.873) 23.204 3.866 ( 0.238 -2.598 0.195) 2.616 4.686 ( -0.919 15.071 2.553) 15.313 5.491 ( 8.109 6.806 -3.138) 11.042 5.564 ( 8.834 7.695 -0.022) 11.716 6.008 ( 0.855 -0.103 -0.183) 0.881 6.433 ( -5.669 -8.686 -1.385) 10.464 6.902 ( 1.578 2.228 -0.467) 2.770 6.964 ( 1.793 4.182 -0.766) 4.614 7.240 ( 1.513 0.612 3.115) 3.516 10.885 ( -3.790 -7.552 -1.203) 8.535 11.031 ( -8.255 -9.080 -0.128) 12.272 11.664 ( -7.749 -15.156 0.790) 17.041 14.029 ( 3.752 7.761 -0.124) 8.622 15.780 ( -10.192 5.569 -3.419) 12.107 16.041 ( 11.158 -5.006 3.650) 12.763 18.992 ( 0.453 1.917 -0.009) 1.970 19.186 ( 0.364 -0.589 0.075) 0.697 38.996 ( 0.047 -0.189 -0.012) 0.195 61.662 ( -6.368 -9.624 0.038) 11.541 ======================= Grid point 51 (23/146) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( 8.877 9.848 1.984) 13.406 3.490 ( -3.243 16.627 -3.168) 17.234 3.824 ( 0.395 -3.629 1.382) 3.904 4.787 ( -7.286 19.173 1.733) 20.584 5.622 ( 2.149 3.004 -0.972) 3.820 5.786 ( 9.940 0.199 -1.559) 10.064 6.024 ( 1.664 -0.849 -0.396) 1.910 6.276 ( -2.622 -7.271 -0.774) 7.768 6.947 ( 0.541 2.346 -0.169) 2.413 7.027 ( 0.881 3.414 -1.148) 3.708 7.267 ( 1.600 -1.064 3.152) 3.692 10.780 ( -2.297 -4.039 -0.879) 4.729 10.843 ( -4.312 -3.935 -0.699) 5.880 11.418 ( -3.081 -13.332 1.085) 13.726 14.156 ( 1.179 7.693 -0.133) 7.784 15.672 ( -7.181 4.372 -1.275) 8.504 16.156 ( 7.927 -5.921 1.428) 9.997 19.015 ( -0.322 2.222 -0.010) 2.245 19.186 ( 0.719 -1.327 0.059) 1.510 38.995 ( 0.144 -0.300 -0.011) 0.333 61.501 ( -3.089 -5.461 0.035) 6.274 ======================= Grid point 52 (24/146) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( -0.923 1.598 0.000) 1.845 3.490 ( -6.066 10.506 -0.000) 12.132 3.822 ( -1.159 2.007 -0.000) 2.317 4.819 ( -11.111 19.245 -0.000) 22.223 5.652 ( -0.600 1.040 -0.000) 1.201 5.877 ( 3.067 -5.311 0.000) 6.133 6.041 ( 0.871 -1.509 -0.000) 1.743 6.210 ( 3.080 -5.335 0.000) 6.160 6.963 ( -1.046 1.812 0.000) 2.092 7.054 ( -1.247 2.160 -0.000) 2.494 7.274 ( 1.342 -2.324 0.000) 2.683 10.727 ( 0.498 -0.862 -0.000) 0.996 10.799 ( 0.135 -0.235 0.000) 0.271 11.317 ( 5.398 -9.349 -0.000) 10.795 14.208 ( -3.302 5.720 0.000) 6.604 15.630 ( -3.403 5.895 -0.000) 6.807 16.196 ( 4.588 -7.947 -0.000) 9.177 19.024 ( -1.201 2.080 -0.000) 2.401 19.185 ( 0.945 -1.636 -0.000) 1.889 38.995 ( 0.197 -0.342 0.000) 0.395 61.446 ( 1.250 -2.164 0.000) 2.499 ======================= Grid point 66 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 6.889 11.931 0.000) 13.777 3.642 ( 9.259 16.037 0.000) 18.518 3.769 ( -3.382 -5.858 0.000) 6.764 4.979 ( 7.286 12.620 0.000) 14.572 5.608 ( 2.581 4.470 0.000) 5.161 5.680 ( 2.310 4.002 0.000) 4.621 6.001 ( -0.128 -0.222 0.000) 0.256 6.264 ( -4.466 -7.736 0.000) 8.933 6.954 ( 1.555 2.694 0.000) 3.111 7.039 ( 1.794 3.107 0.000) 3.587 7.244 ( -0.235 -0.408 0.000) 0.471 10.777 ( -1.997 -3.458 0.000) 3.993 10.869 ( -3.456 -5.986 0.000) 6.912 11.372 ( -7.633 -13.220 0.000) 15.265 14.185 ( 4.061 7.034 0.000) 8.122 15.812 ( -1.116 -1.933 0.000) 2.232 16.003 ( 0.587 1.016 0.000) 1.174 19.031 ( 1.075 1.863 0.000) 2.151 19.171 ( -0.529 -0.917 0.000) 1.059 38.992 ( -0.097 -0.167 0.000) 0.193 61.501 ( -3.538 -6.128 0.000) 7.076 ======================= Grid point 67 (26/146) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( 4.674 7.804 0.671) 9.121 3.628 ( -5.320 -3.060 -1.323) 6.278 3.886 ( 2.042 9.072 0.657) 9.322 5.157 ( -4.227 16.260 0.567) 16.810 5.663 ( 0.576 1.049 -0.566) 1.324 5.743 ( 4.875 -4.061 -0.148) 6.347 6.010 ( 1.334 -0.124 -0.184) 1.352 6.133 ( -1.586 -6.508 0.065) 6.699 6.996 ( -0.010 2.281 -0.029) 2.282 7.090 ( 0.382 2.960 -0.522) 3.030 7.225 ( 0.488 -2.988 0.834) 3.141 10.715 ( -1.090 -2.547 -0.056) 2.771 10.826 ( -0.684 2.705 -0.328) 2.809 11.157 ( -0.864 -12.087 0.304) 12.121 14.290 ( 0.427 4.998 -0.023) 5.017 15.768 ( -4.728 5.372 -0.316) 7.164 16.028 ( 4.812 -6.673 0.337) 8.234 19.062 ( -0.249 2.406 -0.004) 2.419 19.153 ( 0.356 -1.905 0.010) 1.938 38.990 ( 0.044 -0.212 -0.002) 0.216 61.418 ( -0.801 -2.793 0.005) 2.905 ======================= Grid point 82 (27/146) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.525 ( -3.066 -5.311 0.000) 6.133 3.525 ( 3.066 5.311 0.000) 6.133 3.995 ( -0.000 -0.000 0.000) 0.000 5.360 ( -0.000 -0.000 0.000) 0.000 5.671 ( -0.031 -0.053 0.000) 0.062 5.671 ( 0.031 0.053 0.000) 0.062 6.034 ( -1.448 -2.508 0.000) 2.896 6.034 ( 1.448 2.508 0.000) 2.896 7.022 ( -0.000 -0.000 0.000) 0.000 7.155 ( -1.769 -3.064 0.000) 3.538 7.155 ( 1.769 3.064 0.000) 3.538 10.687 ( -0.000 -0.000 0.000) 0.000 10.944 ( -4.292 -7.435 0.000) 8.585 10.944 ( 4.292 7.435 0.000) 8.585 14.343 ( -0.000 -0.000 0.000) 0.000 15.891 ( -3.323 -5.756 0.000) 6.647 15.891 ( 3.323 5.756 0.000) 6.647 19.110 ( -1.143 -1.981 0.000) 2.287 19.110 ( 1.143 1.981 0.000) 2.287 38.987 ( -0.000 -0.000 0.000) 0.000 61.389 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 241 (28/146) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.000 -0.000 10.963) 10.963 0.242 ( 0.000 0.000 10.963) 10.963 1.217 ( 0.000 0.000 58.850) 58.850 2.810 ( 0.000 -0.000 -1.428) 1.428 2.810 ( 0.000 0.000 -1.428) 1.428 5.709 ( 0.000 0.000 -26.741) 26.741 5.835 ( 0.000 -0.000 -0.651) 0.651 5.835 ( 0.000 0.000 -0.651) 0.651 6.468 ( 0.000 -0.000 0.410) 0.410 6.468 ( -0.000 -0.000 0.410) 0.410 9.161 ( 0.000 -0.000 9.172) 9.172 12.127 ( 0.000 -0.000 0.690) 0.690 12.127 ( -0.000 0.000 0.690) 0.690 13.515 ( 0.000 0.000 0.344) 0.344 13.822 ( 0.000 0.000 -0.326) 0.326 13.822 ( -0.000 0.000 -0.326) 0.326 16.386 ( -0.000 0.000 0.468) 0.468 18.870 ( 0.000 -0.000 -0.053) 0.053 18.870 ( 0.000 0.000 -0.053) 0.053 39.047 ( 0.000 0.000 0.006) 0.006 66.354 ( 0.000 0.000 -0.137) 0.137 ======================= Grid point 242 (29/146) ======================= q-point: ( 0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 20.913 12.074 7.300) 25.228 0.858 ( 26.866 15.511 11.141) 32.962 1.397 ( 20.939 12.089 39.881) 46.638 2.841 ( 3.347 1.932 -1.947) 4.327 3.033 ( 17.244 9.956 0.680) 19.924 5.665 ( -3.777 -2.181 -25.458) 25.829 5.825 ( -0.144 -0.083 -1.107) 1.119 6.162 ( 12.394 7.156 -19.897) 24.509 6.506 ( 2.317 1.338 1.063) 2.879 6.683 ( 19.043 10.995 -4.180) 22.383 8.507 ( -35.489 -20.490 31.289) 51.559 12.080 ( -3.314 -1.913 0.028) 3.826 12.497 ( 7.535 4.350 -16.155) 18.349 13.545 ( -16.096 -9.293 4.911) 19.224 13.820 ( -0.685 -0.395 0.192) 0.814 13.888 ( 23.223 13.408 -7.994) 27.982 16.264 ( -3.222 -1.860 4.437) 5.791 18.873 ( 0.278 0.160 -0.060) 0.326 18.995 ( 6.429 3.712 -6.824) 10.083 39.019 ( -1.546 -0.893 -0.695) 1.915 65.104 ( -66.543 -38.419 65.618) 101.043 ======================= Grid point 243 (30/146) ======================= q-point: ( 0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 21.074 12.167 6.294) 25.134 1.283 ( 15.824 9.136 25.862) 31.666 2.204 ( 41.039 23.694 6.799) 47.873 2.965 ( 7.161 4.135 -2.303) 8.584 3.548 ( 25.440 14.688 2.700) 29.499 5.537 ( -7.016 -4.051 -22.053) 23.494 5.831 ( 0.687 0.397 -1.501) 1.698 6.341 ( 5.534 3.195 -15.748) 16.995 6.571 ( 3.142 1.814 1.740) 4.024 7.122 ( 15.655 9.038 -3.118) 18.343 7.807 ( -25.093 -14.487 21.776) 36.245 11.969 ( -6.278 -3.625 -0.687) 7.282 12.363 ( -15.119 -8.729 -0.031) 17.458 13.100 ( -18.040 -10.415 -3.689) 21.154 13.796 ( -1.166 -0.673 0.754) 1.544 14.451 ( 21.241 12.264 -4.451) 24.928 16.295 ( 4.104 2.370 1.266) 4.906 18.882 ( 0.527 0.304 -0.056) 0.611 19.101 ( 2.985 1.723 -5.175) 6.218 38.993 ( -0.683 -0.394 -2.130) 2.271 63.899 ( -39.459 -22.782 50.224) 67.812 ======================= Grid point 244 (31/146) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 20.125 11.619 5.007) 23.772 1.695 ( 19.231 11.103 18.381) 28.827 3.158 ( 39.278 22.677 -1.771) 45.389 3.167 ( 9.888 5.709 -2.200) 11.628 4.168 ( 26.744 15.440 3.520) 31.081 5.351 ( -8.418 -4.860 -16.217) 18.907 5.858 ( 1.614 0.932 -1.694) 2.519 6.459 ( 4.633 2.675 -13.729) 14.735 6.647 ( 3.214 1.855 2.147) 4.287 7.286 ( -18.837 -10.875 9.612) 23.780 7.406 ( 7.892 4.556 5.548) 10.669 11.782 ( -9.736 -5.621 -1.035) 11.289 11.922 ( -20.439 -11.800 4.768) 24.077 12.739 ( -13.506 -7.798 -8.013) 17.533 13.776 ( -0.366 -0.212 0.995) 1.081 14.863 ( 14.384 8.305 -1.442) 16.672 16.393 ( 3.569 2.060 2.125) 4.636 18.897 ( 0.683 0.395 -0.045) 0.790 19.152 ( 1.685 0.973 -2.411) 3.098 38.985 ( -0.029 -0.017 -2.045) 2.045 63.119 ( -28.964 -16.722 26.589) 42.726 ======================= Grid point 245 (32/146) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 18.002 10.394 3.202) 21.032 2.160 ( 20.115 11.614 11.226) 25.798 3.413 ( 10.832 6.254 -1.636) 12.615 3.964 ( 27.077 15.633 -8.494) 32.399 4.760 ( 23.284 13.443 3.378) 27.097 5.194 ( -2.743 -1.584 -6.625) 7.343 5.904 ( 2.256 1.302 -1.597) 3.055 6.553 ( 3.071 1.773 -13.295) 13.760 6.717 ( 2.722 1.572 2.050) 3.753 6.887 ( -14.265 -8.236 -0.231) 16.474 7.550 ( 4.227 2.441 14.562) 15.359 11.471 ( -17.577 -10.148 0.167) 20.297 11.518 ( -12.633 -7.294 -0.766) 14.607 12.442 ( -12.234 -7.063 -4.451) 14.811 13.785 ( 1.192 0.688 0.711) 1.549 15.138 ( 9.446 5.454 -1.151) 10.968 16.451 ( 1.536 0.887 3.299) 3.745 18.913 ( 0.720 0.416 -0.039) 0.833 19.186 ( 1.307 0.755 -0.718) 1.672 38.990 ( 0.400 0.231 -1.130) 1.220 62.513 ( -23.130 -13.354 12.500) 29.488 ======================= Grid point 246 (33/146) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 14.262 8.234 1.225) 16.514 2.617 ( 18.723 10.810 5.582) 22.329 3.658 ( 9.845 5.684 -0.777) 11.395 4.270 ( -0.793 -0.458 -12.598) 12.632 5.228 ( 16.322 9.423 3.151) 19.108 5.358 ( 16.365 9.448 1.769) 18.979 5.959 ( 2.324 1.342 -1.263) 2.966 6.538 ( -5.364 -3.097 -6.820) 9.213 6.704 ( -0.054 -0.031 -9.291) 9.291 6.772 ( 1.968 1.136 1.457) 2.699 7.614 ( 1.405 0.811 17.913) 17.987 11.117 ( -12.470 -7.200 -4.589) 15.113 11.210 ( -13.214 -7.629 -0.049) 15.258 12.164 ( -11.497 -6.638 0.238) 13.278 13.828 ( 2.327 1.344 0.083) 2.688 15.313 ( 5.683 3.281 -0.816) 6.613 16.472 ( 0.419 0.242 2.578) 2.623 18.929 ( 0.631 0.364 -0.041) 0.730 19.214 ( 1.082 0.625 0.148) 1.258 39.002 ( 0.552 0.319 -0.124) 0.649 62.040 ( -17.221 -9.943 4.864) 20.471 ======================= Grid point 247 (34/146) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 9.002 5.198 -0.502) 10.407 3.021 ( 15.506 8.952 0.135) 17.905 3.859 ( 7.037 4.063 0.103) 8.126 4.104 ( -10.334 -5.966 -6.985) 13.826 5.513 ( 8.175 4.720 3.497) 10.066 5.770 ( 15.826 9.137 0.801) 18.292 6.008 ( 1.762 1.018 -0.884) 2.219 6.448 ( -1.264 -0.730 0.022) 1.460 6.749 ( 2.587 1.494 -13.557) 13.883 6.808 ( 1.139 0.658 0.675) 1.478 7.618 ( -0.987 -0.570 16.704) 16.742 10.897 ( -6.239 -3.602 -6.734) 9.861 10.929 ( -10.259 -5.923 0.700) 11.867 11.915 ( -9.561 -5.520 3.669) 11.634 13.885 ( 2.254 1.301 -0.515) 2.653 15.413 ( 3.102 1.791 0.422) 3.607 16.476 ( -0.040 -0.023 0.347) 0.350 18.942 ( 0.430 0.248 -0.052) 0.500 19.236 ( 0.720 0.416 0.503) 0.971 39.014 ( 0.447 0.258 0.608) 0.797 61.714 ( -10.644 -6.145 1.060) 12.336 ======================= Grid point 248 (35/146) ======================= q-point: ( 0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 2.808 1.621 -1.605) 3.618 3.301 ( 6.512 3.760 -7.414) 10.560 3.884 ( -6.170 -3.562 0.727) 7.162 3.975 ( 2.770 1.599 0.717) 3.278 5.635 ( 2.956 1.707 4.463) 5.619 6.037 ( 0.700 0.404 -0.647) 1.035 6.042 ( 7.315 4.223 1.217) 8.534 6.452 ( 0.632 0.365 2.782) 2.876 6.806 ( 2.146 1.239 -13.305) 13.534 6.825 ( 0.230 0.133 0.100) 0.284 7.568 ( -3.266 -1.886 12.753) 13.299 10.758 ( -3.946 -2.278 1.126) 4.694 10.830 ( 0.426 0.246 -6.036) 6.056 11.736 ( -5.293 -3.056 4.873) 7.817 13.924 ( 1.006 0.581 -0.813) 1.418 15.468 ( 1.806 1.043 1.940) 2.848 16.467 ( -0.936 -0.540 -1.894) 2.181 18.949 ( 0.153 0.089 -0.062) 0.188 19.247 ( 0.178 0.103 0.578) 0.613 39.021 ( 0.185 0.107 0.974) 0.997 61.546 ( -3.651 -2.108 -0.493) 4.244 ======================= Grid point 249 (36/146) ======================= q-point: (-0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -3.646 -2.105 -1.886) 4.613 3.235 ( -10.699 -6.177 -9.392) 15.519 3.906 ( 6.407 3.699 1.617) 7.572 3.984 ( -2.071 -1.196 0.947) 2.572 5.662 ( -0.950 -0.549 4.118) 4.262 6.039 ( -0.516 -0.298 -0.598) 0.844 6.102 ( -2.633 -1.520 4.916) 5.780 6.465 ( 0.971 0.561 -0.596) 1.270 6.818 ( -0.812 -0.469 -0.087) 0.941 6.849 ( 1.818 1.050 -9.217) 9.453 7.472 ( -4.728 -2.730 9.447) 10.911 10.756 ( 3.870 2.234 1.089) 4.599 10.905 ( 5.581 3.222 -3.793) 7.477 11.687 ( 1.435 0.829 3.711) 4.064 13.927 ( -0.779 -0.450 -0.726) 1.156 15.504 ( 1.394 0.805 3.187) 3.570 16.425 ( -2.782 -1.606 -3.301) 4.606 18.949 ( -0.147 -0.085 -0.060) 0.180 19.243 ( -0.449 -0.259 0.487) 0.711 39.022 ( -0.135 -0.078 0.993) 1.005 61.544 ( 3.488 2.014 -0.551) 4.065 ======================= Grid point 250 (37/146) ======================= q-point: (-0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( -9.744 -5.626 -1.333) 11.330 2.908 ( -16.281 -9.400 -4.813) 19.406 3.883 ( -6.397 -3.693 0.803) 7.430 4.055 ( 4.588 2.649 -5.253) 7.460 5.569 ( -7.370 -4.255 1.467) 8.635 5.923 ( -11.838 -6.834 8.303) 15.993 6.016 ( -1.387 -0.801 -0.674) 1.738 6.512 ( 2.936 1.695 -7.002) 7.780 6.786 ( -1.903 -1.099 0.047) 2.198 6.908 ( 3.078 1.777 -2.746) 4.491 7.365 ( -3.752 -2.166 10.299) 11.173 10.929 ( 10.452 6.035 0.689) 12.089 11.072 ( 8.444 4.875 -1.343) 9.842 11.810 ( 8.952 5.169 0.943) 10.380 13.890 ( -2.254 -1.302 -0.336) 2.625 15.535 ( 1.287 0.743 4.527) 4.765 16.330 ( -5.492 -3.171 -4.473) 7.760 18.942 ( -0.417 -0.240 -0.044) 0.483 19.226 ( -0.997 -0.576 0.230) 1.174 39.015 ( -0.424 -0.245 0.652) 0.816 61.709 ( 10.551 6.091 0.910) 12.217 ======================= Grid point 251 (38/146) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -14.913 -8.610 -0.123) 17.221 2.495 ( -18.835 -10.874 0.251) 21.750 3.695 ( -9.433 -5.446 0.344) 10.897 4.054 ( -6.064 -3.501 -11.839) 13.754 5.305 ( -15.849 -9.151 -0.635) 18.312 5.617 ( -12.015 -6.937 9.973) 17.087 5.979 ( -1.673 -0.966 -0.738) 2.068 6.598 ( 4.131 2.385 -12.514) 13.393 6.730 ( -2.843 -1.642 0.289) 3.296 6.955 ( 0.681 0.393 -0.790) 1.114 7.342 ( 2.149 1.241 15.750) 15.944 11.219 ( 13.813 7.975 0.218) 15.951 11.297 ( 10.926 6.308 0.937) 12.651 12.088 ( 14.388 8.307 -1.998) 16.734 13.830 ( -2.724 -1.573 0.128) 3.148 15.560 ( 0.634 0.366 7.835) 7.869 16.166 ( -8.477 -4.894 -7.776) 12.501 18.930 ( -0.611 -0.353 -0.021) 0.705 19.199 ( -1.313 -0.758 -0.279) 1.542 39.003 ( -0.562 -0.324 -0.076) 0.653 62.034 ( 17.234 9.950 4.686) 20.444 ======================= Grid point 252 (39/146) ======================= q-point: (-0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -18.793 -10.850 1.322) 21.740 2.039 ( -19.866 -11.470 6.858) 23.943 3.456 ( -10.670 -6.160 -0.249) 12.323 3.729 ( -21.772 -12.570 -11.892) 27.811 4.815 ( -25.133 -14.511 2.830) 29.159 5.450 ( -2.228 -1.286 0.217) 2.582 5.941 ( -1.551 -0.895 -0.647) 1.904 6.638 ( -2.203 -1.272 -13.973) 14.203 6.657 ( -3.390 -1.957 0.389) 3.934 7.030 ( 8.018 4.629 3.439) 9.876 7.414 ( 2.456 1.418 14.378) 14.655 11.545 ( 13.482 7.784 0.020) 15.568 11.588 ( 14.119 8.152 3.062) 16.589 12.458 ( 16.840 9.722 -3.897) 19.831 13.773 ( -1.912 -1.104 0.358) 2.237 15.535 ( -4.212 -2.432 16.478) 17.181 15.956 ( -8.282 -4.782 -17.078) 19.573 18.914 ( -0.702 -0.405 -0.003) 0.810 19.167 ( -1.384 -0.799 -1.177) 1.985 38.991 ( -0.426 -0.246 -1.096) 1.201 62.508 ( 23.227 13.410 12.364) 29.533 ======================= Grid point 253 (40/146) ======================= q-point: (-0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -21.294 -12.294 2.476) 24.712 1.587 ( -18.343 -10.591 16.244) 26.693 3.074 ( -33.219 -19.179 -5.295) 38.722 3.212 ( -9.901 -5.716 -0.714) 11.455 4.182 ( -28.176 -16.267 4.025) 32.783 5.474 ( 3.328 1.922 -12.001) 12.602 5.907 ( -1.323 -0.764 -0.404) 1.581 6.524 ( -6.401 -3.696 -13.678) 15.548 6.577 ( -3.291 -1.900 0.243) 3.807 7.287 ( 7.934 4.581 12.671) 15.636 7.438 ( 4.067 2.348 5.311) 7.090 11.826 ( 10.299 5.946 0.270) 11.895 11.950 ( 16.480 9.515 3.342) 19.321 12.858 ( 17.125 9.887 -3.606) 20.100 13.748 ( -0.211 -0.122 0.165) 0.294 15.282 ( -17.759 -10.253 13.302) 24.442 15.855 ( -0.084 -0.048 -15.598) 15.598 18.898 ( -0.678 -0.391 -0.001) 0.783 19.134 ( -1.513 -0.873 -2.685) 3.203 38.986 ( 0.007 0.004 -2.027) 2.027 63.117 ( 29.074 16.786 26.523) 42.785 ======================= Grid point 254 (41/146) ======================= q-point: (-0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -22.378 -12.920 3.105) 26.025 1.209 ( -13.642 -7.876 27.528) 31.716 2.228 ( -38.013 -21.947 4.881) 44.165 3.006 ( -7.517 -4.340 -0.938) 8.731 3.539 ( -26.020 -15.023 2.727) 30.169 5.573 ( 4.629 2.673 -20.634) 21.315 5.879 ( -1.131 -0.653 -0.217) 1.324 6.364 ( -7.282 -4.204 -16.117) 18.179 6.509 ( -2.417 -1.395 0.020) 2.791 7.144 ( -14.150 -8.170 -1.316) 16.392 7.829 ( 23.448 13.538 21.749) 34.729 12.017 ( 5.998 3.463 0.746) 6.966 12.320 ( 13.747 7.937 -2.821) 16.122 13.246 ( 15.867 9.161 0.139) 18.323 13.762 ( 1.269 0.733 -0.272) 1.491 14.736 ( -28.610 -16.518 -2.404) 33.124 15.927 ( 6.252 3.610 -2.368) 7.598 18.884 ( -0.541 -0.312 -0.015) 0.625 19.089 ( -2.589 -1.495 -5.109) 5.920 38.993 ( 0.672 0.388 -2.122) 2.260 63.899 ( 39.509 22.810 50.201) 67.834 ======================= Grid point 255 (42/146) ======================= q-point: (-0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -20.951 -12.096 4.368) 24.583 0.879 ( -20.760 -11.986 18.875) 30.511 1.425 ( -24.042 -13.881 34.939) 44.626 2.868 ( -4.274 -2.467 -1.089) 5.054 3.018 ( -17.209 -9.936 0.070) 19.872 5.669 ( 3.210 1.854 -25.259) 25.530 5.854 ( -0.948 -0.547 -0.299) 1.135 6.150 ( -13.279 -7.666 -20.573) 25.658 6.469 ( -0.911 -0.526 0.027) 1.052 6.715 ( -19.503 -11.260 -3.427) 22.780 8.508 ( 35.169 20.305 31.254) 51.244 12.111 ( 2.191 1.265 0.968) 2.709 12.467 ( -5.939 -3.429 -16.700) 18.053 13.570 ( 9.583 5.533 4.245) 11.852 13.797 ( 1.501 0.866 -0.513) 1.807 14.001 ( -29.068 -16.782 -10.095) 35.050 16.160 ( 13.308 7.683 7.144) 16.946 18.874 ( -0.309 -0.178 -0.035) 0.359 18.992 ( -6.143 -3.547 -6.715) 9.767 39.019 ( 1.542 0.890 -0.693) 1.911 65.104 ( 66.528 38.410 65.604) 101.021 ======================= Grid point 257 (43/146) ======================= q-point: ( 0.07 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 17.821 20.485 5.091) 27.625 1.154 ( 10.195 12.651 27.597) 32.025 1.963 ( 20.304 38.659 10.248) 44.853 2.954 ( 2.729 8.102 -1.770) 8.730 3.378 ( 14.134 23.373 2.425) 27.422 5.590 ( -3.954 -4.852 -22.713) 23.559 5.850 ( -1.180 1.755 -0.847) 2.278 6.310 ( 3.481 6.992 -16.952) 18.665 6.526 ( 3.754 1.626 0.757) 4.160 7.031 ( 8.912 17.912 -4.595) 20.528 7.977 ( -15.965 -26.535 25.724) 40.258 12.032 ( -4.479 -3.821 0.055) 5.887 12.421 ( -4.668 -12.206 -5.146) 14.044 13.278 ( -15.164 -15.292 0.795) 21.551 13.771 ( 0.297 -2.234 -0.127) 2.257 14.441 ( 7.221 32.455 -6.285) 33.838 16.129 ( 9.867 -8.448 1.553) 13.082 18.880 ( 0.253 0.549 -0.039) 0.606 19.075 ( 2.316 3.233 -5.941) 7.149 38.998 ( -0.526 -0.899 -1.888) 2.157 64.161 ( -25.860 -44.776 57.650) 77.441 ======================= Grid point 258 (44/146) ======================= q-point: ( 0.13 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 16.450 19.774 7.817) 26.883 1.515 ( 15.459 14.277 18.515) 28.029 2.793 ( 30.913 31.708 -0.560) 44.287 3.126 ( 5.811 11.258 -1.952) 12.819 3.929 ( 20.961 22.347 3.807) 30.874 5.440 ( -7.058 -5.008 -17.944) 19.922 5.859 ( 0.057 2.005 -1.376) 2.432 6.427 ( 3.270 5.083 -14.041) 15.287 6.613 ( 3.538 2.629 1.746) 4.742 7.309 ( 7.097 6.875 5.500) 11.309 7.476 ( -15.746 -15.922 10.836) 24.877 11.881 ( -7.481 -5.547 -0.934) 9.359 12.086 ( -14.484 -17.234 4.636) 22.984 12.871 ( -13.607 -12.511 -6.489) 19.590 13.759 ( 0.768 -1.851 0.492) 2.064 14.841 ( 6.260 23.010 -1.367) 23.885 16.252 ( 10.312 -5.382 0.245) 11.635 18.893 ( 0.445 0.754 -0.037) 0.877 19.132 ( 1.760 1.248 -3.322) 3.961 38.986 ( -0.186 -0.226 -2.223) 2.242 63.369 ( -23.909 -27.636 33.796) 49.775 ======================= Grid point 259 (45/146) ======================= q-point: ( 0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 16.642 16.745 10.847) 25.981 1.960 ( 15.649 17.527 6.851) 24.475 3.345 ( 8.000 11.489 -2.359) 14.197 3.643 ( 29.690 23.390 -6.223) 38.306 4.521 ( 21.715 18.892 4.247) 29.094 5.266 ( -6.999 -2.785 -10.528) 12.946 5.891 ( 1.185 2.155 -1.574) 2.920 6.527 ( 2.784 3.691 -13.175) 13.963 6.697 ( 2.514 3.087 2.186) 4.542 7.043 ( -14.286 -12.029 2.954) 18.908 7.486 ( 5.191 2.513 11.493) 12.859 11.636 ( -15.335 -14.607 1.079) 21.206 11.658 ( -11.651 -7.928 0.636) 14.107 12.544 ( -10.465 -11.554 -5.868) 16.657 13.767 ( 1.437 0.033 0.657) 1.581 15.128 ( 3.975 16.279 -0.885) 16.781 16.353 ( 7.210 -5.341 2.367) 9.279 18.910 ( 0.491 0.939 -0.032) 1.060 19.168 ( 1.453 0.603 -1.343) 2.068 38.986 ( 0.222 0.128 -1.553) 1.574 62.736 ( -21.063 -20.297 17.125) 33.895 ======================= Grid point 260 (46/146) ======================= q-point: ( 0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 11.213 18.503 2.820) 21.819 2.411 ( 17.947 13.153 7.340) 23.430 3.595 ( 7.401 10.924 -1.563) 13.288 4.215 ( 12.326 8.865 -12.462) 19.642 5.040 ( 17.921 13.854 4.088) 23.017 5.234 ( 5.564 5.804 -0.636) 8.066 5.940 ( 1.781 2.054 -1.434) 3.074 6.572 ( -1.485 -1.403 -11.417) 11.598 6.721 ( -3.295 -2.458 -1.959) 4.554 6.796 ( -1.997 2.220 -0.194) 2.993 7.569 ( 3.447 -0.690 16.748) 17.113 11.243 ( -12.785 -11.861 -2.357) 17.598 11.366 ( -13.093 -7.821 -0.530) 15.260 12.256 ( -9.406 -11.198 -1.638) 14.716 13.811 ( 2.137 2.311 0.335) 3.166 15.315 ( 1.755 10.881 -1.257) 11.093 16.402 ( 4.853 -5.260 3.120) 7.808 18.928 ( 0.384 1.070 -0.031) 1.137 19.197 ( 1.342 0.286 -0.195) 1.386 38.995 ( 0.498 0.219 -0.569) 0.787 62.220 ( -17.258 -14.973 7.533) 24.058 ======================= Grid point 261 (47/146) ======================= q-point: ( 0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 6.419 16.093 0.761) 17.343 2.835 ( 16.351 10.596 2.649) 19.663 3.808 ( 5.567 7.569 -0.850) 9.435 4.255 ( -8.251 1.221 -9.517) 12.655 5.407 ( 11.030 8.059 3.446) 14.088 5.562 ( 17.551 9.643 1.523) 20.084 5.990 ( 1.745 1.588 -1.110) 2.607 6.459 ( -3.237 -4.256 -2.891) 6.079 6.722 ( 1.677 1.773 -10.921) 11.191 6.833 ( -0.044 4.373 0.182) 4.377 7.598 ( 1.576 -2.347 17.228) 17.458 10.962 ( -7.716 -7.778 -5.632) 12.319 11.063 ( -12.184 -6.904 0.130) 14.004 11.990 ( -8.244 -10.420 2.314) 13.487 13.881 ( 1.797 4.106 -0.213) 4.487 15.418 ( 0.382 6.307 -0.539) 6.342 16.425 ( 3.514 -4.479 1.611) 5.917 18.944 ( 0.146 1.117 -0.037) 1.127 19.221 ( 1.171 -0.032 0.354) 1.224 39.006 ( 0.568 0.096 0.258) 0.632 61.835 ( -12.183 -9.988 2.482) 15.948 ======================= Grid point 262 (48/146) ======================= q-point: ( 0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( 0.578 12.641 -0.731) 12.675 3.179 ( 12.089 6.466 -2.751) 13.983 3.897 ( -0.439 -1.924 -0.323) 2.000 4.122 ( -9.353 9.638 -2.797) 13.718 5.596 ( 4.529 3.476 3.688) 6.796 5.909 ( 12.198 4.411 0.805) 12.996 6.030 ( 1.365 1.129 -0.836) 1.959 6.417 ( 1.550 -2.444 2.138) 3.598 6.770 ( 1.746 1.067 -11.432) 11.614 6.872 ( -0.831 4.771 -1.378) 5.035 7.575 ( -0.757 -3.708 14.034) 14.535 10.822 ( -2.429 -3.678 -4.619) 6.384 10.830 ( -6.736 -3.759 -0.749) 7.750 11.771 ( -5.302 -8.556 4.527) 11.037 13.945 ( 0.134 4.778 -0.641) 4.823 15.468 ( 0.195 3.268 0.972) 3.415 16.434 ( 2.211 -3.931 -0.803) 4.581 18.955 ( -0.178 1.065 -0.045) 1.080 19.236 ( 0.812 -0.398 0.544) 1.055 39.015 ( 0.457 -0.125 0.755) 0.891 61.596 ( -6.160 -5.271 0.148) 8.109 ======================= Grid point 263 (49/146) ======================= q-point: ( 0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( -5.638 8.608 -1.492) 10.398 3.315 ( -2.108 -1.358 -8.174) 8.550 3.851 ( 1.349 0.251 3.013) 3.310 4.110 ( -6.513 10.725 -0.567) 12.561 5.662 ( 0.881 0.845 4.240) 4.412 6.028 ( 1.189 -1.124 0.192) 1.648 6.094 ( 2.823 0.698 2.140) 3.611 6.426 ( 2.101 -2.802 1.992) 4.029 6.798 ( 0.804 0.140 -8.263) 8.303 6.899 ( -1.656 4.834 -2.818) 5.835 7.499 ( -2.709 -4.824 9.777) 11.233 10.738 ( -0.244 0.288 1.007) 1.076 10.831 ( 4.169 -0.103 -4.504) 6.138 11.652 ( 0.230 -5.054 4.470) 6.751 13.974 ( -2.177 4.110 -0.732) 4.708 15.501 ( 0.610 2.256 2.346) 3.311 16.416 ( 0.339 -4.380 -2.608) 5.109 18.959 ( -0.524 0.916 -0.048) 1.056 19.240 ( 0.271 -0.746 0.535) 0.958 39.019 ( 0.222 -0.328 0.925) 1.006 61.514 ( 0.477 -1.005 -0.549) 1.241 ======================= Grid point 265 (50/146) ======================= q-point: (-0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -11.623 4.491 -1.285) 12.527 3.110 ( -14.947 -4.675 -5.617) 16.638 3.926 ( 2.694 -0.724 0.647) 2.863 4.092 ( -5.793 9.634 -2.439) 11.503 5.635 ( -3.865 -2.153 2.681) 5.173 5.996 ( -3.609 -5.075 3.670) 7.228 6.056 ( -4.057 -1.753 2.209) 4.940 6.454 ( 3.865 -1.347 -2.627) 4.864 6.803 ( -0.390 0.155 -3.633) 3.657 6.918 ( -1.059 4.153 -2.168) 4.803 7.395 ( -3.237 -4.565 8.209) 9.935 10.826 ( 7.262 4.492 0.759) 8.573 10.948 ( 8.268 0.905 -2.314) 8.634 11.692 ( 7.464 -0.229 2.519) 7.881 13.951 ( -4.064 2.445 -0.461) 4.765 15.540 ( 0.777 3.060 3.397) 4.638 16.350 ( -2.155 -5.812 -3.592) 7.164 18.955 ( -0.825 0.696 -0.040) 1.080 19.230 ( -0.341 -0.976 0.382) 1.102 39.016 ( -0.080 -0.448 0.786) 0.908 61.593 ( 7.504 2.666 0.048) 7.964 ======================= Grid point 266 (51/146) ======================= q-point: (-0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -16.817 0.112 0.124) 16.818 2.752 ( -20.225 -4.063 -1.761) 20.704 3.846 ( -9.207 -0.705 0.345) 9.240 4.111 ( -2.673 3.134 -9.361) 10.228 5.469 ( -11.029 -5.332 -0.055) 12.250 5.751 ( -12.456 -9.632 9.655) 18.470 6.004 ( -1.996 -0.549 -0.751) 2.202 6.528 ( 5.171 0.098 -9.030) 10.406 6.783 ( -2.704 0.967 -0.782) 2.976 6.943 ( 0.285 0.509 -0.972) 1.134 7.328 ( -0.052 -0.804 12.478) 12.504 11.064 ( 12.469 6.973 0.438) 14.293 11.131 ( 11.553 1.019 -0.611) 11.614 11.900 ( 13.744 3.623 -0.194) 14.215 13.888 ( -4.676 0.552 -0.011) 4.708 15.589 ( 0.026 5.119 5.174) 7.279 16.218 ( -5.031 -7.842 -5.132) 10.637 18.945 ( -1.027 0.443 -0.022) 1.119 19.209 ( -0.863 -1.000 0.042) 1.322 39.008 ( -0.354 -0.459 0.302) 0.653 61.830 ( 14.672 5.603 2.329) 15.877 ======================= Grid point 267 (52/146) ======================= q-point: (-0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -20.566 -6.227 4.066) 21.869 2.345 ( -23.623 0.062 0.955) 23.643 3.636 ( -13.060 -1.072 -0.246) 13.106 3.966 ( -14.843 -4.155 -13.533) 20.512 5.110 ( -21.832 -9.614 1.261) 23.889 5.484 ( -6.197 -6.076 6.194) 10.662 5.963 ( -1.944 -0.710 -0.832) 2.230 6.616 ( 3.159 -0.418 -12.064) 12.478 6.733 ( -4.312 1.633 -0.821) 4.684 6.942 ( 3.104 -1.696 0.269) 3.548 7.379 ( 3.412 2.298 16.077) 16.595 11.370 ( 15.048 3.940 2.334) 15.730 11.385 ( 14.355 5.092 -0.913) 15.258 12.221 ( 17.566 4.564 -2.693) 18.348 13.810 ( -3.715 -0.721 0.303) 3.797 15.626 ( -3.586 6.000 11.207) 13.209 16.026 ( -6.561 -8.282 -11.206) 15.402 18.929 ( -1.100 0.201 -0.005) 1.119 19.182 ( -1.182 -0.791 -0.586) 1.538 38.996 ( -0.448 -0.353 -0.533) 0.781 62.216 ( 21.614 7.571 7.392) 24.065 ======================= Grid point 268 (53/146) ======================= q-point: (-0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -21.909 -5.243 10.949) 25.048 1.907 ( -26.074 -0.631 2.659) 26.217 3.382 ( -14.007 -2.396 -1.332) 14.273 3.501 ( -29.827 -7.834 -9.390) 32.237 4.551 ( -28.722 -10.723 4.266) 30.954 5.419 ( 2.389 -2.130 -5.867) 6.683 5.923 ( -1.648 -0.939 -0.744) 2.038 6.581 ( -4.157 -2.880 -11.683) 12.730 6.657 ( -5.510 0.879 -0.864) 5.646 7.108 ( 14.294 2.613 5.804) 15.647 7.432 ( -0.027 0.385 11.149) 11.156 11.681 ( 12.640 5.233 0.033) 13.681 11.701 ( 18.816 3.037 3.362) 19.354 12.587 ( 19.472 2.827 -4.253) 20.131 13.754 ( -1.566 -0.894 0.252) 1.821 15.485 ( -14.722 -5.358 13.834) 20.900 15.914 ( -2.027 3.814 -14.598) 15.223 18.911 ( -1.041 0.016 -0.000) 1.041 19.153 ( -1.384 -0.435 -1.654) 2.200 38.987 ( -0.237 -0.159 -1.533) 1.559 62.733 ( 28.175 8.216 17.044) 33.938 ======================= Grid point 269 (54/146) ======================= q-point: (-0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -27.450 -0.105 4.730) 27.855 1.459 ( -19.862 -1.616 19.608) 27.957 2.774 ( -40.312 -8.628 -1.958) 41.272 3.149 ( -12.002 -1.386 -1.283) 12.150 3.931 ( -30.533 -7.287 4.040) 31.650 5.486 ( 6.102 -0.815 -16.289) 17.413 5.886 ( -1.279 -1.393 -0.653) 2.000 6.452 ( -6.571 -2.723 -13.818) 15.541 6.577 ( -4.709 1.391 0.483) 4.934 7.296 ( -6.385 -0.974 7.211) 9.680 7.511 ( 19.282 2.150 10.475) 22.049 11.907 ( 9.126 1.507 -0.116) 9.250 12.084 ( 19.974 3.677 3.073) 20.541 12.948 ( 20.342 -0.841 -3.605) 20.676 13.741 ( 0.693 -0.138 -0.039) 0.707 15.049 ( -23.446 -12.421 3.217) 26.727 15.983 ( -0.528 12.261 -5.805) 13.576 18.894 ( -0.864 -0.078 -0.013) 0.868 19.123 ( -1.947 -0.095 -3.407) 3.925 38.986 ( 0.282 0.027 -2.215) 2.233 63.368 ( 35.936 6.954 33.771) 49.802 ======================= Grid point 274 (55/146) ======================= q-point: ( 0.13 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 13.233 18.122 13.724) 26.303 1.929 ( 14.959 23.206 4.105) 27.913 3.333 ( 8.904 16.545 -4.150) 19.242 3.468 ( 18.514 25.707 -5.603) 32.172 4.425 ( 14.078 25.982 5.010) 29.972 5.357 ( -6.014 -2.518 -9.940) 11.887 5.903 ( 0.210 2.271 -1.182) 2.569 6.535 ( 1.293 5.143 -12.764) 13.822 6.680 ( 3.562 3.954 1.514) 5.533 7.123 ( -10.068 -14.652 5.604) 18.640 7.441 ( 2.497 2.249 9.708) 10.274 11.713 ( -11.515 -16.643 1.255) 20.278 11.733 ( -7.244 -11.250 1.804) 13.502 12.591 ( -10.445 -14.971 -5.228) 18.988 13.747 ( 1.002 0.885 0.263) 1.362 15.300 ( -0.166 21.298 2.082) 21.400 16.115 ( 10.860 -7.636 -1.944) 13.417 18.912 ( 0.565 1.045 -0.011) 1.188 19.153 ( 1.025 0.925 -1.744) 2.224 38.985 ( 0.053 0.128 -1.699) 1.704 62.820 ( -15.042 -26.194 19.052) 35.712 ======================= Grid point 275 (56/146) ======================= q-point: ( 0.20 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 15.068 16.257 8.392) 23.702 2.403 ( 11.770 23.505 3.653) 26.540 3.594 ( 6.469 12.083 -2.639) 13.957 4.057 ( 18.824 16.955 -12.235) 28.134 4.916 ( 14.622 19.768 5.659) 25.231 5.267 ( -2.822 3.328 -2.357) 4.959 5.938 ( 0.998 2.284 -1.344) 2.832 6.581 ( -0.577 0.230 -12.380) 12.395 6.760 ( -0.600 2.386 1.393) 2.827 6.852 ( -5.328 -4.521 -0.857) 7.040 7.494 ( 3.247 -1.692 15.294) 15.726 11.327 ( -12.220 -14.659 0.023) 19.085 11.486 ( -9.942 -9.908 -1.008) 14.072 12.280 ( -8.504 -14.247 -2.546) 16.787 13.797 ( 2.436 3.134 0.364) 3.986 15.467 ( -2.616 16.287 -0.881) 16.519 16.203 ( 9.036 -8.912 2.159) 12.874 18.934 ( 0.524 1.348 -0.006) 1.446 19.178 ( 1.076 0.376 -0.557) 1.268 38.990 ( 0.271 0.232 -0.857) 0.929 62.326 ( -14.481 -19.613 9.329) 26.104 ======================= Grid point 276 (57/146) ======================= q-point: ( 0.27 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 14.744 13.259 4.427) 20.317 2.803 ( 6.696 22.813 2.145) 23.872 3.796 ( 4.801 7.047 -2.277) 8.826 4.372 ( 2.093 8.838 -11.587) 14.723 5.307 ( 10.946 12.189 5.545) 17.296 5.400 ( 10.751 9.432 1.166) 14.349 5.979 ( 1.333 1.610 -1.146) 2.384 6.480 ( -4.912 -5.835 -6.050) 9.735 6.738 ( -0.721 3.140 -7.774) 8.415 6.873 ( 1.067 4.239 0.650) 4.419 7.524 ( 3.109 -3.597 16.411) 17.086 11.014 ( -8.765 -10.263 -3.481) 13.939 11.197 ( -11.508 -8.931 -0.787) 14.588 12.000 ( -7.265 -13.859 1.130) 15.689 13.890 ( 2.889 5.551 0.117) 6.259 15.539 ( -4.374 10.527 -1.763) 11.535 16.262 ( 7.674 -7.988 2.704) 11.402 18.956 ( 0.251 1.627 -0.005) 1.646 19.198 ( 1.117 -0.170 0.124) 1.137 38.998 ( 0.413 0.074 -0.089) 0.429 61.927 ( -11.679 -13.640 3.791) 18.353 ======================= Grid point 277 (58/146) ======================= q-point: ( 0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 12.458 9.940 1.258) 15.987 3.083 ( 0.438 19.514 -0.182) 19.520 3.884 ( 1.133 -0.201 -0.947) 1.491 4.409 ( -8.126 13.949 -5.502) 17.056 5.548 ( 6.134 5.704 3.080) 8.924 5.721 ( 14.113 5.707 1.354) 15.283 6.014 ( 1.406 0.626 -0.858) 1.762 6.374 ( -0.969 -4.194 -0.274) 4.314 6.772 ( 0.410 3.107 -10.130) 10.604 6.930 ( 0.218 4.737 -0.115) 4.744 7.523 ( 1.475 -4.849 13.847) 14.745 10.823 ( -3.766 -5.441 -4.696) 8.114 10.930 ( -9.403 -6.314 -0.269) 11.329 11.752 ( -5.196 -12.862 3.778) 14.378 13.996 ( 1.446 7.121 -0.274) 7.272 15.544 ( -3.893 5.850 -0.500) 7.045 16.308 ( 5.896 -6.655 0.554) 8.908 18.974 ( -0.198 1.794 -0.006) 1.805 19.213 ( 1.063 -0.730 0.428) 1.359 39.005 ( 0.451 -0.209 0.408) 0.643 61.648 ( -7.369 -8.225 1.043) 11.093 ======================= Grid point 278 (59/146) ======================= q-point: ( 0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -5.792 12.798 -2.392) 14.250 3.294 ( 6.130 6.866 -1.494) 9.325 3.857 ( -1.888 -1.073 2.110) 3.028 4.407 ( -10.133 16.956 -3.005) 19.980 5.651 ( 1.940 1.959 3.171) 4.202 5.950 ( 7.522 -0.187 1.643) 7.702 6.047 ( 2.351 0.307 -0.461) 2.415 6.346 ( 2.131 -4.599 2.661) 5.725 6.805 ( -0.005 2.518 -9.501) 9.829 6.975 ( -0.785 5.061 -0.526) 5.149 7.473 ( -0.779 -6.228 9.228) 11.160 10.760 ( -2.018 -2.210 -0.116) 2.994 10.777 ( -0.285 -1.426 -3.425) 3.721 11.577 ( -0.700 -10.354 4.572) 11.340 14.069 ( -1.651 7.010 -0.508) 7.220 15.540 ( -1.840 3.925 1.049) 4.460 16.326 ( 3.533 -6.566 -1.655) 7.638 18.984 ( -0.713 1.766 -0.006) 1.905 19.220 ( 0.832 -1.175 0.505) 1.525 39.009 ( 0.394 -0.453 0.633) 0.872 61.506 ( -2.040 -3.638 -0.045) 4.171 ======================= Grid point 279 (60/146) ======================= q-point: (-0.53 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( -10.331 3.906 -3.590) 11.613 3.342 ( -9.509 7.566 -0.570) 12.165 3.853 ( 2.832 -0.731 1.789) 3.429 4.384 ( -11.431 15.492 -3.317) 19.537 5.665 ( -1.347 -0.503 2.749) 3.103 5.983 ( -0.025 -3.820 2.344) 4.482 6.075 ( -0.261 -2.219 1.800) 2.869 6.354 ( 4.317 -3.831 0.771) 5.823 6.822 ( -0.685 2.204 -6.835) 7.214 6.998 ( -2.261 4.511 0.183) 5.049 7.383 ( -1.676 -6.129 5.748) 8.568 10.763 ( 3.793 1.911 0.513) 4.278 10.828 ( 5.195 -0.174 -2.331) 5.697 11.541 ( 6.304 -5.584 3.609) 9.162 14.073 ( -4.943 5.093 -0.396) 7.108 15.568 ( 0.245 4.683 2.023) 5.107 16.293 ( 0.758 -7.639 -2.762) 8.158 18.984 ( -1.163 1.511 -0.002) 1.906 19.218 ( 0.406 -1.359 0.447) 1.487 39.009 ( 0.233 -0.558 0.645) 0.884 61.504 ( 4.049 -0.082 -0.083) 4.051 ======================= Grid point 280 (61/146) ======================= q-point: (-0.47 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( -14.647 -1.722 -1.916) 14.872 3.147 ( -20.695 8.341 1.614) 22.371 3.891 ( 1.673 -2.805 -1.230) 3.490 4.320 ( -11.789 12.260 -6.155) 18.088 5.582 ( -6.612 -2.644 1.068) 7.200 5.843 ( -8.633 -9.481 7.067) 14.641 6.029 ( -1.537 -1.286 -0.385) 2.041 6.422 ( 6.009 -1.627 -3.894) 7.343 6.828 ( -1.099 2.045 -3.373) 4.095 6.980 ( -3.270 1.030 0.092) 3.429 7.318 ( -0.225 -1.846 8.042) 8.254 10.921 ( 9.892 3.157 1.009) 10.433 10.946 ( 9.211 0.298 -2.278) 9.494 11.683 ( 12.811 -0.465 1.856) 12.953 14.005 ( -6.800 2.299 -0.023) 7.178 15.644 ( 1.290 7.432 2.714) 8.016 16.193 ( -2.391 -9.509 -3.135) 10.294 18.974 ( -1.446 1.077 0.006) 1.803 19.207 ( -0.128 -1.208 0.266) 1.243 39.006 ( -0.019 -0.513 0.436) 0.673 61.645 ( 10.713 2.325 0.950) 11.004 ======================= Grid point 281 (62/146) ======================= q-point: (-0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( -19.050 -2.879 1.806) 19.351 2.812 ( -25.189 5.781 2.593) 25.973 3.818 ( -7.176 -2.152 -2.039) 7.764 4.206 ( -13.042 6.374 -11.793) 18.703 5.367 ( -15.141 -4.409 -0.077) 15.770 5.551 ( -10.461 -9.660 9.251) 16.980 5.991 ( -1.817 -0.755 -0.856) 2.146 6.522 ( 6.563 -0.565 -9.347) 11.435 6.820 ( -2.438 2.284 -0.973) 3.480 6.907 ( -2.795 -3.667 -1.596) 4.879 7.350 ( 2.678 2.902 14.350) 14.884 11.113 ( 13.489 -1.832 0.284) 13.616 11.200 ( 13.787 5.296 -1.313) 14.828 11.953 ( 16.507 1.731 -0.226) 16.599 13.896 ( -6.474 0.098 0.296) 6.482 15.753 ( -0.328 10.811 5.718) 12.234 16.019 ( -4.633 -11.454 -5.619) 13.573 18.956 ( -1.526 0.586 0.013) 1.635 19.190 ( -0.623 -0.758 -0.093) 0.986 38.999 ( -0.265 -0.360 -0.062) 0.451 61.924 ( 17.617 3.432 3.695) 18.324 ======================= Grid point 282 (63/146) ======================= q-point: (-0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( -21.978 -1.095 6.854) 23.048 2.393 ( -27.151 2.598 3.483) 27.497 3.613 ( -13.407 -1.419 -2.256) 13.669 3.944 ( -23.076 2.650 -13.075) 26.655 4.947 ( -25.212 -5.597 4.391) 26.196 5.368 ( -1.761 -5.480 0.672) 5.796 5.949 ( -2.131 -0.706 -1.058) 2.482 6.599 ( 0.937 -1.026 -11.977) 12.057 6.768 ( -5.678 1.104 0.367) 5.796 6.897 ( 8.264 -2.353 0.135) 8.594 7.430 ( 1.889 2.746 15.137) 15.500 11.375 ( 18.253 -1.401 1.690) 18.385 11.492 ( 13.934 3.087 -1.151) 14.318 12.274 ( 18.031 1.013 -2.709) 18.262 13.796 ( -4.268 -0.494 0.343) 4.310 15.674 ( -13.048 -6.798 6.717) 16.174 15.966 ( 2.542 7.625 -6.283) 10.202 18.934 ( -1.422 0.181 0.008) 1.434 19.171 ( -0.984 -0.152 -0.719) 1.228 38.991 ( -0.341 -0.164 -0.844) 0.925 62.325 ( 24.235 2.909 9.276) 26.112 ======================= Grid point 290 (64/146) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 11.372 16.157 3.859) 20.131 2.878 ( 12.657 22.907 3.918) 26.463 3.786 ( 3.065 6.004 -3.431) 7.564 4.338 ( 12.928 11.683 -12.787) 21.614 5.300 ( 7.679 17.434 4.827) 19.652 5.396 ( 0.039 8.871 3.705) 9.613 5.979 ( 0.568 1.654 -0.935) 1.983 6.506 ( -4.630 -5.880 -8.539) 11.355 6.807 ( -2.929 3.249 -4.565) 6.323 6.872 ( 3.169 3.397 0.634) 4.689 7.429 ( 2.790 -4.276 15.345) 16.172 11.065 ( -9.317 -10.893 -1.268) 14.391 11.258 ( -7.167 -12.302 -1.436) 14.310 11.979 ( -7.480 -15.184 0.370) 16.930 13.894 ( 3.386 6.228 0.332) 7.097 15.763 ( -6.931 12.548 -2.244) 14.510 16.013 ( 9.817 -9.220 2.727) 13.741 18.963 ( 0.852 1.516 0.025) 1.739 19.184 ( 0.396 0.249 -0.071) 0.473 38.995 ( 0.092 0.208 -0.224) 0.319 61.960 ( -9.275 -16.240 4.294) 19.189 ======================= Grid point 291 (65/146) ======================= q-point: ( 0.27 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( 11.020 12.275 1.409) 16.556 3.269 ( 4.680 22.584 3.007) 23.259 3.846 ( 1.908 -1.408 -2.002) 3.103 4.614 ( 3.413 14.270 -8.529) 16.971 5.519 ( 3.778 8.468 4.661) 10.379 5.579 ( 8.788 7.686 1.711) 11.800 5.999 ( 0.676 0.391 -0.500) 0.927 6.370 ( -3.729 -5.111 -3.020) 7.010 6.818 ( -0.985 4.623 -7.144) 8.566 6.950 ( 1.987 3.253 0.084) 3.813 7.434 ( 2.696 -5.004 12.674) 13.890 10.848 ( -5.517 -5.772 -2.676) 8.421 11.009 ( -8.093 -9.377 -1.312) 12.456 11.707 ( -6.118 -14.811 3.061) 16.315 14.029 ( 3.469 7.848 0.114) 8.581 15.717 ( -7.987 6.664 -2.465) 10.690 16.104 ( 8.911 -6.992 2.214) 11.541 18.993 ( 0.439 1.953 0.042) 2.003 19.190 ( 0.531 -0.602 0.279) 0.849 38.997 ( 0.166 -0.109 0.157) 0.253 61.681 ( -7.006 -10.443 1.665) 12.686 ======================= Grid point 292 (66/146) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( 8.277 8.203 -1.284) 11.724 3.462 ( -4.576 15.506 0.574) 16.177 3.866 ( 1.441 0.591 2.944) 3.330 4.749 ( -6.448 18.187 -5.179) 19.980 5.635 ( 2.550 2.881 2.133) 4.399 5.789 ( 9.686 0.987 1.666) 9.877 6.016 ( 1.310 -0.281 -0.121) 1.345 6.279 ( -0.682 -5.444 1.327) 5.645 6.851 ( -0.998 4.769 -7.566) 8.999 7.014 ( 1.497 3.525 -0.087) 3.831 7.407 ( 0.652 -6.517 8.283) 10.560 10.757 ( -1.310 -1.015 -1.640) 2.331 10.813 ( -5.198 -4.797 -1.398) 7.210 11.479 ( -2.670 -13.844 4.305) 14.742 14.153 ( 1.010 7.872 -0.135) 7.938 15.652 ( -5.607 4.962 -0.599) 7.511 16.167 ( 6.264 -7.223 -0.461) 9.572 19.015 ( -0.337 2.268 0.057) 2.294 19.191 ( 0.768 -1.396 0.413) 1.646 38.999 ( 0.252 -0.388 0.313) 0.559 61.508 ( -3.443 -5.568 0.549) 6.570 ======================= Grid point 293 (67/146) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( -5.373 2.344 -4.705) 7.517 3.532 ( 0.209 10.842 2.452) 11.118 3.870 ( -4.364 3.008 4.604) 7.020 4.767 ( -11.961 17.828 -4.788) 21.996 5.674 ( 0.291 0.419 1.800) 1.871 5.904 ( 4.616 -4.528 2.361) 6.884 6.041 ( 1.565 -0.785 0.373) 1.791 6.238 ( 2.997 -5.601 2.062) 6.678 6.875 ( -1.551 4.337 -6.240) 7.756 7.066 ( -0.310 3.632 1.120) 3.814 7.333 ( -0.430 -7.054 3.559) 7.912 10.728 ( 0.738 -1.084 0.059) 1.313 10.780 ( 1.003 1.793 -1.390) 2.481 11.364 ( 4.422 -10.264 3.988) 11.867 14.206 ( -3.279 5.952 -0.190) 6.798 15.636 ( -2.164 5.785 0.554) 6.201 16.174 ( 3.467 -8.307 -1.989) 9.219 19.024 ( -1.219 2.130 0.067) 2.455 19.190 ( 0.923 -1.707 0.422) 1.986 38.999 ( 0.301 -0.499 0.351) 0.680 61.449 ( 1.093 -1.961 0.249) 2.259 ======================= Grid point 295 (68/146) ======================= q-point: (-0.53 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( -12.134 -0.150 -2.674) 12.426 3.578 ( -13.610 12.440 4.855) 19.067 3.805 ( 1.429 -4.136 -0.200) 4.381 4.698 ( -14.548 14.439 -6.161) 21.403 5.651 ( -3.160 -0.575 1.378) 3.495 5.853 ( -2.859 -8.778 4.359) 10.210 6.029 ( -0.514 -1.983 0.339) 2.077 6.289 ( 6.622 -2.297 -0.015) 7.009 6.882 ( -2.143 3.358 -4.031) 5.667 7.048 ( -3.691 -0.652 0.332) 3.763 7.293 ( 1.446 -1.360 4.163) 4.612 10.797 ( 6.021 0.585 0.754) 6.096 10.828 ( 4.427 0.632 -1.948) 4.878 11.443 ( 12.130 -3.633 3.213) 13.063 14.158 ( -7.113 2.959 0.006) 7.704 15.695 ( 1.187 7.572 0.793) 7.705 16.118 ( 0.103 -9.149 -2.014) 9.369 19.016 ( -1.787 1.428 0.067) 2.288 19.189 ( 0.709 -1.310 0.356) 1.531 38.999 ( 0.230 -0.425 0.324) 0.582 61.507 ( 6.478 0.236 0.515) 6.503 ======================= Grid point 296 (69/146) ======================= q-point: (-0.47 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( -16.204 -0.068 0.242) 16.205 3.306 ( -24.124 4.480 4.837) 25.008 3.832 ( 2.055 -1.828 -3.188) 4.210 4.550 ( -15.813 9.089 -8.927) 20.307 5.545 ( -8.263 -0.713 0.625) 8.318 5.641 ( -10.050 -9.310 7.179) 15.467 6.005 ( -0.682 -0.902 -0.394) 1.197 6.392 ( 6.883 -1.319 -4.362) 8.255 6.863 ( -2.252 0.231 -3.209) 3.927 6.955 ( -4.467 -1.826 -1.300) 4.998 7.343 ( 2.272 3.661 10.632) 11.472 10.894 ( 8.375 -2.461 -0.863) 8.772 11.009 ( 12.144 2.310 -1.597) 12.465 11.680 ( 15.820 0.422 2.283) 15.989 14.034 ( -8.495 0.547 0.244) 8.517 15.823 ( 3.964 7.862 -0.500) 8.819 15.990 ( -4.499 -8.130 0.014) 9.291 18.993 ( -1.908 0.572 0.052) 1.993 19.188 ( 0.166 -0.533 0.208) 0.596 38.998 ( 0.020 -0.234 0.168) 0.289 61.680 ( 12.514 0.965 1.628) 12.656 ======================= Grid point 307 (70/146) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 7.807 10.402 -0.798) 13.031 3.668 ( -1.772 12.932 1.337) 13.121 3.792 ( 7.439 -0.265 3.343) 8.160 4.894 ( 9.854 12.321 -7.500) 17.469 5.646 ( 0.987 4.063 2.527) 4.886 5.702 ( 0.314 4.523 2.476) 5.166 6.004 ( -0.150 0.370 0.417) 0.577 6.263 ( -3.674 -5.665 0.011) 6.752 6.917 ( 0.709 4.566 -3.676) 5.905 7.008 ( 1.204 3.016 -1.850) 3.737 7.328 ( 1.095 -5.305 6.780) 8.678 10.782 ( -2.547 -1.564 0.258) 3.000 10.840 ( -3.840 -6.086 -2.331) 7.565 11.415 ( -6.502 -13.539 3.770) 15.485 14.186 ( 3.912 7.067 0.120) 8.079 15.791 ( -3.069 0.386 -1.819) 3.588 16.009 ( 2.401 -1.872 0.465) 3.080 19.032 ( 1.081 1.902 0.103) 2.190 19.174 ( -0.464 -0.928 0.330) 1.089 38.994 ( -0.120 -0.187 0.181) 0.286 61.510 ( -3.650 -6.390 0.794) 7.402 ======================= Grid point 308 (71/146) ======================= q-point: ( 0.33 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.371 ( 3.783 7.101 -1.923) 8.273 3.598 ( -3.895 -1.351 -1.255) 4.310 3.988 ( 1.250 9.497 8.721) 12.954 5.098 ( -3.490 15.241 -6.197) 16.819 5.669 ( 0.207 0.796 1.119) 1.389 5.759 ( 4.935 -3.818 1.476) 6.412 6.017 ( 1.045 0.710 1.011) 1.618 6.156 ( -1.004 -6.210 1.903) 6.572 6.960 ( -1.881 5.640 -3.293) 6.797 7.073 ( 2.798 2.483 -0.546) 3.780 7.267 ( -0.593 -7.080 2.519) 7.538 10.713 ( -1.328 -2.987 -0.224) 3.277 10.817 ( -0.253 5.017 -0.249) 5.029 11.204 ( -0.888 -13.001 3.793) 13.572 14.290 ( 0.368 5.119 0.050) 5.132 15.755 ( -3.969 5.542 -0.837) 6.868 16.019 ( 4.044 -7.267 -1.150) 8.396 19.064 ( -0.261 2.465 0.148) 2.483 19.157 ( 0.376 -1.966 0.344) 2.031 38.991 ( 0.072 -0.303 0.123) 0.334 61.424 ( -0.887 -2.734 0.581) 2.932 ======================= Grid point 309 (72/146) ======================= q-point: (-0.60 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.351 ( -9.231 1.670 -2.324) 9.664 3.634 ( 6.687 0.156 -0.739) 6.729 3.972 ( -11.258 4.830 8.638) 14.990 5.081 ( -12.981 11.241 -6.584) 18.391 5.682 ( -0.308 0.794 1.100) 1.391 5.768 ( 2.429 -7.688 1.985) 8.303 6.022 ( -0.850 -0.890 1.103) 1.653 6.154 ( 5.929 -2.077 1.698) 6.507 6.967 ( -3.027 4.076 -2.306) 5.577 7.091 ( -3.009 -2.213 -0.255) 3.744 7.234 ( 3.997 -1.056 1.154) 4.292 10.714 ( 3.372 -0.380 -0.299) 3.406 10.830 ( -3.155 2.039 0.292) 3.767 11.194 ( 10.883 -5.216 3.447) 12.550 14.291 ( -4.522 2.187 0.075) 5.024 15.766 ( -1.696 6.007 -0.493) 6.262 16.008 ( 3.061 -6.884 -1.517) 7.686 19.064 ( -1.995 1.455 0.152) 2.474 19.157 ( 1.479 -1.290 0.334) 1.990 38.991 ( 0.233 -0.217 0.124) 0.342 61.424 ( 2.790 -0.587 0.576) 2.909 ======================= Grid point 323 (73/146) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( -2.912 -5.824 -1.546) 6.692 3.508 ( 2.912 5.824 -1.546) 6.692 4.103 ( -0.000 -0.000 10.213) 10.213 5.288 ( -0.000 -0.000 -7.001) 7.001 5.682 ( -0.321 -0.642 0.906) 1.156 5.682 ( 0.321 0.642 0.906) 1.156 6.055 ( -1.486 -2.972 1.904) 3.830 6.055 ( 1.486 2.972 1.904) 3.830 7.033 ( -0.000 -0.000 0.978) 0.978 7.139 ( -2.082 -4.165 -1.423) 4.869 7.139 ( 2.082 4.165 -1.423) 4.869 10.681 ( -0.000 -0.000 -0.593) 0.593 10.970 ( -4.330 -8.661 2.335) 9.961 10.970 ( 4.330 8.661 2.335) 9.961 14.344 ( -0.000 -0.000 0.133) 0.133 15.878 ( -2.894 -5.788 -1.179) 6.577 15.878 ( 2.894 5.788 -1.179) 6.577 19.113 ( -1.049 -2.099 0.250) 2.360 19.113 ( 1.049 2.099 0.250) 2.360 38.988 ( -0.000 -0.000 0.029) 0.029 61.397 ( -0.000 -0.000 0.660) 0.660 ======================= Grid point 482 (74/146) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 0.000 6.623) 6.623 0.425 ( 0.000 0.000 6.623) 6.623 2.346 ( 0.000 0.000 50.226) 50.226 2.777 ( 0.000 0.000 -1.506) 1.506 2.777 ( 0.000 -0.000 -1.506) 1.506 5.026 ( 0.000 0.000 -37.016) 37.016 5.821 ( -0.000 -0.000 -0.629) 0.629 5.821 ( 0.000 0.000 -0.629) 0.629 6.477 ( 0.000 -0.000 0.390) 0.390 6.477 ( 0.000 0.000 0.390) 0.390 9.348 ( 0.000 -0.000 7.604) 7.604 12.142 ( 0.000 0.000 0.695) 0.695 12.142 ( 0.000 -0.000 0.695) 0.695 13.523 ( -0.000 -0.000 0.356) 0.356 13.815 ( 0.000 -0.000 -0.332) 0.332 13.815 ( -0.000 0.000 -0.332) 0.332 16.396 ( -0.000 0.000 0.466) 0.466 18.868 ( 0.000 0.000 -0.053) 0.053 18.868 ( 0.000 0.000 -0.053) 0.053 39.048 ( 0.000 0.000 0.006) 0.006 66.351 ( 0.000 -0.000 -0.137) 0.137 ======================= Grid point 483 (75/146) ======================= q-point: ( 0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 19.820 11.443 3.313) 23.125 0.988 ( 34.794 20.088 5.153) 40.505 2.252 ( -2.210 -1.276 34.518) 34.613 2.806 ( 3.164 1.827 -1.219) 3.852 3.100 ( 21.590 12.465 8.922) 26.479 5.017 ( -0.735 -0.424 -34.910) 34.921 5.810 ( -0.242 -0.140 -0.271) 0.389 5.927 ( 6.574 3.796 -6.040) 9.701 6.518 ( 2.561 1.479 0.001) 2.957 6.673 ( 16.247 9.380 1.012) 18.787 8.917 ( -30.352 -17.524 12.193) 37.108 12.090 ( -3.675 -2.122 0.953) 4.349 12.344 ( 9.240 5.335 -2.592) 10.980 13.593 ( -18.114 -10.458 0.790) 20.931 13.805 ( 22.618 13.059 -1.437) 26.157 13.817 ( -0.371 -0.214 -0.498) 0.657 16.303 ( -5.062 -2.923 0.524) 5.869 18.872 ( 0.287 0.166 -0.035) 0.334 18.923 ( 3.926 2.266 -1.510) 4.778 39.015 ( -2.315 -1.337 0.037) 2.674 65.799 ( -41.706 -24.079 14.589) 50.319 ======================= Grid point 484 (76/146) ======================= q-point: ( 0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 20.597 11.891 2.937) 23.964 1.713 ( 23.519 13.578 15.216) 31.129 2.402 ( 17.732 10.237 8.818) 22.293 2.926 ( 7.126 4.114 -1.126) 8.305 3.678 ( 26.826 15.488 11.611) 33.081 4.997 ( -0.707 -0.408 -28.098) 28.110 5.813 ( 0.520 0.300 -0.186) 0.629 6.081 ( 6.446 3.721 -8.845) 11.560 6.590 ( 3.478 2.008 -0.011) 4.016 7.119 ( 19.561 11.294 1.496) 22.637 8.162 ( -32.036 -18.496 12.372) 39.006 11.969 ( -6.758 -3.902 0.728) 7.837 12.413 ( -3.429 -1.980 3.395) 5.216 13.026 ( -27.259 -15.738 -2.636) 31.586 13.802 ( -0.760 -0.439 -0.251) 0.913 14.414 ( 25.253 14.580 0.250) 29.160 16.255 ( 1.337 0.772 -3.937) 4.230 18.881 ( 0.540 0.312 -0.015) 0.624 19.020 ( 3.970 2.292 -2.538) 5.240 38.966 ( -1.482 -0.856 -0.580) 1.807 64.691 ( -48.788 -28.168 24.875) 61.582 ======================= Grid point 485 (77/146) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 19.004 10.972 2.536) 22.090 2.101 ( 13.327 7.694 20.257) 25.439 3.011 ( 29.439 16.997 -13.762) 36.673 3.132 ( 10.250 5.918 -0.901) 11.870 4.316 ( 27.095 15.643 11.477) 33.325 5.002 ( 1.622 0.937 -16.403) 16.509 5.836 ( 1.484 0.857 -0.335) 1.746 6.223 ( 5.618 3.244 -8.327) 10.556 6.672 ( 3.392 1.958 0.171) 3.921 7.439 ( -18.233 -10.527 5.487) 21.756 7.551 ( 5.674 3.276 6.957) 9.557 11.774 ( -9.960 -5.750 0.274) 11.504 12.109 ( -23.330 -13.470 12.830) 29.838 12.538 ( -11.720 -6.767 -11.416) 17.705 13.789 ( -0.202 -0.116 0.164) 0.285 14.896 ( 15.909 9.185 4.140) 18.831 16.334 ( 4.334 2.502 -6.911) 8.532 18.896 ( 0.691 0.399 -0.001) 0.798 19.102 ( 3.105 1.793 -2.048) 4.129 38.952 ( 0.208 0.120 -1.040) 1.067 63.627 ( -41.474 -23.945 19.316) 51.639 ======================= Grid point 486 (78/146) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 16.366 9.449 1.383) 18.949 2.412 ( 13.406 7.740 11.937) 19.548 3.391 ( 11.532 6.658 -0.339) 13.320 3.617 ( 20.380 11.767 -21.511) 31.883 4.915 ( 23.749 13.711 10.818) 29.479 5.107 ( 8.040 4.642 -3.249) 9.836 5.880 ( 2.269 1.310 -0.560) 2.679 6.339 ( 4.220 2.436 -7.104) 8.615 6.743 ( 2.568 1.483 0.301) 2.981 6.918 ( -18.760 -10.831 3.101) 21.884 7.789 ( 7.664 4.425 8.028) 11.948 11.510 ( -12.385 -7.150 0.028) 14.300 11.531 ( -23.289 -13.446 5.176) 27.386 12.333 ( -7.837 -4.525 -5.398) 10.537 13.797 ( 0.938 0.542 0.352) 1.139 15.181 ( 9.178 5.299 4.911) 11.681 16.421 ( 2.683 1.549 -5.889) 6.654 18.913 ( 0.717 0.414 -0.003) 0.827 19.166 ( 2.346 1.355 -1.098) 2.923 38.970 ( 1.204 0.695 -0.684) 1.549 62.771 ( -31.764 -18.339 10.611) 38.182 ======================= Grid point 487 (79/146) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 12.628 7.291 -0.130) 14.582 2.718 ( 12.447 7.186 2.915) 14.665 3.653 ( 10.599 6.120 0.350) 12.244 3.920 ( 5.993 3.460 -16.735) 18.109 5.356 ( 12.487 7.210 3.614) 14.865 5.424 ( 19.202 11.086 7.321) 23.350 5.937 ( 2.489 1.437 -0.678) 2.953 6.420 ( 2.703 1.560 -6.129) 6.877 6.608 ( -7.421 -4.284 1.761) 8.748 6.791 ( 1.531 0.884 0.229) 1.783 7.893 ( 1.277 0.737 8.187) 8.319 11.071 ( -15.702 -9.065 0.496) 18.138 11.212 ( -12.643 -7.299 0.220) 14.601 12.147 ( -8.147 -4.704 -1.777) 9.574 13.831 ( 1.815 1.048 0.128) 2.100 15.350 ( 5.653 3.264 4.130) 7.725 16.454 ( 0.252 0.145 -4.196) 4.206 18.929 ( 0.617 0.356 -0.021) 0.712 19.213 ( 1.672 0.965 -0.296) 1.953 39.001 ( 1.341 0.774 0.062) 1.550 62.143 ( -22.088 -12.753 4.294) 25.864 ======================= Grid point 488 (80/146) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 7.863 4.540 -1.351) 9.179 2.974 ( 8.984 5.187 -4.919) 11.481 3.869 ( 7.554 4.361 0.819) 8.761 3.956 ( -1.440 -0.832 -5.330) 5.583 5.600 ( 7.894 4.558 3.274) 9.686 5.827 ( 14.875 8.588 5.315) 17.980 5.991 ( 1.954 1.128 -0.643) 2.346 6.462 ( 0.865 0.500 -6.931) 7.003 6.563 ( 2.569 1.483 3.692) 4.736 6.816 ( 0.690 0.398 0.017) 0.797 7.858 ( -3.954 -2.283 5.472) 7.126 10.808 ( -6.834 -3.946 -1.129) 7.971 10.944 ( -9.717 -5.610 0.694) 11.241 11.960 ( -7.519 -4.341 0.528) 8.698 13.875 ( 1.793 1.035 -0.341) 2.098 15.457 ( 3.649 2.106 3.585) 5.532 16.441 ( -1.104 -0.637 -3.546) 3.769 18.941 ( 0.414 0.239 -0.044) 0.480 19.244 ( 0.987 0.570 0.208) 1.158 39.028 ( 0.943 0.544 0.696) 1.292 61.735 ( -12.934 -7.467 0.825) 14.958 ======================= Grid point 489 (81/146) ======================= q-point: ( 0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 2.420 1.397 -1.869) 3.361 3.106 ( 1.658 0.957 -9.787) 9.973 3.918 ( -0.656 -0.379 2.124) 2.255 3.994 ( 2.933 1.693 0.922) 3.510 5.722 ( 2.669 1.541 3.020) 4.314 6.024 ( 0.774 0.447 -0.578) 1.065 6.112 ( 9.427 5.443 5.657) 12.268 6.450 ( -2.145 -1.239 -5.317) 5.866 6.663 ( 4.895 2.826 1.568) 5.866 6.825 ( 0.051 0.029 -0.107) 0.122 7.733 ( -5.964 -3.444 2.902) 7.474 10.742 ( 0.777 0.448 -1.873) 2.077 10.783 ( -3.730 -2.154 1.099) 4.445 11.814 ( -4.551 -2.628 2.264) 5.722 13.907 ( 0.828 0.478 -0.737) 1.207 15.525 ( 2.271 1.311 3.246) 4.173 16.409 ( -1.648 -0.952 -3.359) 3.861 18.947 ( 0.146 0.085 -0.060) 0.179 19.258 ( 0.252 0.145 0.468) 0.551 39.044 ( 0.346 0.200 1.012) 1.088 61.534 ( -4.301 -2.483 -0.576) 5.000 ======================= Grid point 490 (82/146) ======================= q-point: (-0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -3.237 -1.869 -1.571) 4.054 3.042 ( -6.671 -3.852 -7.759) 10.934 3.942 ( 2.128 1.229 1.401) 2.829 4.002 ( -2.255 -1.302 0.676) 2.691 5.724 ( -2.589 -1.495 1.983) 3.588 6.025 ( -0.609 -0.351 -0.639) 0.950 6.222 ( -1.931 -1.115 5.343) 5.790 6.378 ( -2.566 -1.481 -5.568) 6.307 6.773 ( 4.594 2.653 -0.627) 5.342 6.818 ( -0.616 -0.355 0.091) 0.717 7.617 ( -3.274 -1.890 5.173) 6.407 10.781 ( 3.650 2.107 1.133) 4.364 10.820 ( 5.488 3.168 -3.959) 7.472 11.769 ( 0.979 0.565 3.680) 3.850 13.910 ( -0.598 -0.345 -0.822) 1.074 15.566 ( 1.282 0.740 2.274) 2.713 16.363 ( -2.426 -1.401 -2.230) 3.580 18.947 ( -0.140 -0.081 -0.062) 0.173 19.255 ( -0.516 -0.298 0.563) 0.820 39.044 ( -0.296 -0.171 0.994) 1.051 61.532 ( 4.139 2.390 -0.517) 4.807 ======================= Grid point 491 (83/146) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -8.620 -4.977 -0.497) 9.966 2.828 ( -11.039 -6.373 -1.880) 12.884 3.893 ( -6.896 -3.981 0.097) 7.964 3.967 ( -1.234 -0.712 -3.489) 3.769 5.592 ( -8.863 -5.117 1.307) 10.317 5.998 ( -1.606 -0.927 -0.894) 2.059 6.037 ( -11.874 -6.855 1.240) 13.766 6.350 ( -0.216 -0.125 -5.554) 5.560 6.795 ( -1.428 -0.824 0.684) 1.785 6.859 ( 2.024 1.168 -4.484) 5.056 7.603 ( 2.164 1.250 12.603) 12.849 10.944 ( 9.912 5.723 0.701) 11.467 10.989 ( 9.073 5.238 -6.131) 12.139 11.863 ( 6.850 3.955 3.688) 8.727 13.881 ( -1.795 -1.037 -0.517) 2.137 15.589 ( 0.746 0.431 -0.012) 0.861 16.286 ( -4.421 -2.552 0.765) 5.162 18.941 ( -0.400 -0.231 -0.052) 0.465 19.234 ( -1.250 -0.722 0.498) 1.527 39.030 ( -0.921 -0.532 0.651) 1.247 61.730 ( 12.842 7.414 0.976) 14.861 ======================= Grid point 492 (84/146) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -13.335 -7.699 1.189) 15.443 2.549 ( -12.413 -7.166 5.325) 15.290 3.691 ( -10.120 -5.843 -0.732) 11.709 3.838 ( -10.455 -6.036 -9.027) 15.074 5.314 ( -14.828 -8.561 1.646) 17.201 5.714 ( -15.192 -8.771 -0.717) 17.557 5.956 ( -1.893 -1.093 -1.301) 2.544 6.379 ( 2.291 1.323 -7.142) 7.616 6.751 ( -2.354 -1.359 1.490) 3.099 6.884 ( 1.910 1.103 -6.227) 6.607 7.682 ( 3.256 1.880 15.686) 16.130 11.221 ( 13.244 7.646 -0.047) 15.293 11.255 ( 13.929 8.042 -4.737) 16.767 12.071 ( 10.655 6.151 0.502) 12.313 13.832 ( -2.211 -1.277 0.083) 2.555 15.603 ( 0.424 0.245 -4.445) 4.472 16.143 ( -7.992 -4.614 6.136) 11.082 18.929 ( -0.596 -0.344 -0.041) 0.690 19.198 ( -1.861 -1.074 0.183) 2.157 39.003 ( -1.351 -0.780 0.013) 1.561 62.137 ( 22.102 12.761 4.475) 25.911 ======================= Grid point 493 (85/146) ======================= q-point: (-0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -17.194 -9.927 3.160) 20.104 2.266 ( -11.515 -6.648 14.489) 19.665 3.436 ( -11.297 -6.522 -1.584) 13.140 3.470 ( -20.750 -11.980 -12.848) 27.188 4.893 ( -21.486 -12.405 5.100) 25.329 5.374 ( -12.729 -7.349 -7.484) 16.494 5.914 ( -1.623 -0.937 -1.694) 2.526 6.387 ( -2.765 -1.596 -9.416) 9.942 6.685 ( -3.178 -1.835 2.138) 4.247 7.056 ( 14.082 8.130 -1.083) 16.297 7.697 ( -2.918 -1.685 11.779) 12.251 11.536 ( 13.223 7.634 -0.765) 15.287 11.638 ( 18.410 10.629 1.668) 21.323 12.349 ( 13.153 7.594 -5.973) 16.320 13.785 ( -1.647 -0.951 0.714) 2.031 15.580 ( -4.433 -2.559 -14.117) 15.017 15.927 ( -8.734 -5.042 16.134) 19.027 18.914 ( -0.698 -0.403 -0.039) 0.807 19.149 ( -2.329 -1.345 -0.491) 2.734 38.971 ( -1.229 -0.710 -0.720) 1.591 62.766 ( 31.860 18.394 10.750) 38.327 ======================= Grid point 494 (86/146) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -20.089 -11.599 4.981) 23.726 2.022 ( -9.500 -5.485 24.550) 26.890 2.898 ( -27.148 -15.674 -12.314) 33.680 3.181 ( -10.237 -5.911 -2.171) 12.019 4.321 ( -26.826 -15.488 9.683) 32.455 5.147 ( -6.753 -3.899 -18.644) 20.208 5.881 ( -1.194 -0.690 -1.855) 2.312 6.266 ( -6.862 -3.962 -10.155) 12.880 6.606 ( -3.466 -2.001 2.300) 4.616 7.520 ( 23.834 13.761 4.802) 27.937 7.524 ( -11.084 -6.400 6.509) 14.359 11.818 ( 10.519 6.073 -1.053) 12.192 12.063 ( 16.234 9.373 8.103) 20.422 12.704 ( 17.889 10.328 -11.264) 23.528 13.761 ( -0.373 -0.215 1.017) 1.104 15.258 ( -22.785 -13.155 -12.408) 29.089 15.864 ( 2.986 1.724 13.261) 13.702 18.898 ( -0.686 -0.396 -0.045) 0.793 19.089 ( -2.840 -1.639 -1.472) 3.594 38.952 ( -0.229 -0.132 -1.057) 1.089 63.625 ( 41.576 24.004 19.377) 51.770 ======================= Grid point 495 (87/146) ======================= q-point: (-0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -21.544 -12.438 6.326) 25.668 1.740 ( -19.297 -11.141 20.232) 30.098 2.326 ( -16.315 -9.419 4.563) 19.384 2.971 ( -7.530 -4.347 -2.291) 8.992 3.679 ( -27.232 -15.723 11.960) 33.643 5.046 ( -2.254 -1.301 -28.592) 28.710 5.857 ( -0.902 -0.521 -1.653) 1.954 6.090 ( -7.887 -4.553 -9.472) 13.139 6.531 ( -2.814 -1.625 1.889) 3.758 7.152 ( -19.135 -11.048 0.718) 22.107 8.177 ( 30.964 17.877 11.788) 37.647 12.017 ( 6.496 3.750 -0.715) 7.535 12.329 ( 5.896 3.404 3.613) 7.707 13.181 ( 21.501 12.414 -5.998) 25.541 13.768 ( 0.844 0.487 0.784) 1.250 14.591 ( -32.803 -18.939 -8.471) 38.814 16.011 ( 9.110 5.260 7.335) 12.824 18.883 ( -0.554 -0.320 -0.056) 0.642 19.013 ( -3.655 -2.110 -2.216) 4.766 38.966 ( 1.471 0.849 -0.586) 1.797 64.691 ( 48.831 28.193 24.877) 61.629 ======================= Grid point 496 (88/146) ======================= q-point: (-0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -18.784 -10.845 7.394) 22.915 1.063 ( -34.374 -19.846 3.609) 39.855 2.228 ( 4.287 2.475 33.714) 34.076 2.834 ( -4.170 -2.407 -1.972) 5.203 3.091 ( -21.966 -12.682 10.024) 27.273 5.023 ( -0.076 -0.044 -34.954) 34.955 5.838 ( -0.780 -0.450 -1.164) 1.472 5.911 ( -6.899 -3.983 -5.634) 9.757 6.482 ( -1.224 -0.707 1.120) 1.803 6.702 ( -16.925 -9.772 0.053) 19.544 8.918 ( 30.154 17.409 12.187) 36.890 12.122 ( 2.556 1.476 0.023) 2.952 12.312 ( -7.669 -4.428 -1.831) 9.043 13.609 ( 11.836 6.833 0.367) 13.672 13.793 ( 1.184 0.683 0.196) 1.381 13.864 ( -23.360 -13.487 -4.355) 27.323 16.257 ( 10.403 6.006 3.056) 12.395 18.872 ( -0.319 -0.184 -0.060) 0.373 18.922 ( -3.826 -2.209 -1.457) 4.652 39.015 ( 2.311 1.334 0.036) 2.669 65.799 ( 41.706 24.079 14.584) 50.318 ======================= Grid point 498 (89/146) ======================= q-point: ( 0.07 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 17.461 20.139 4.874) 27.096 1.568 ( 13.486 27.922 11.517) 33.078 2.274 ( 7.605 7.687 16.402) 19.645 2.915 ( 2.579 7.973 -1.772) 8.565 3.507 ( 14.972 25.829 11.862) 32.125 5.018 ( -1.031 0.964 -30.577) 30.609 5.831 ( -1.179 1.531 -0.828) 2.103 6.040 ( 4.103 7.092 -8.770) 12.002 6.545 ( 3.919 2.097 0.914) 4.538 7.010 ( 10.100 20.434 0.525) 22.800 8.369 ( -19.036 -32.169 12.865) 39.531 12.033 ( -4.848 -4.482 0.118) 6.604 12.390 ( 1.739 -2.833 1.106) 3.503 13.257 ( -18.272 -21.417 -2.112) 28.232 13.768 ( 0.516 -1.931 -0.142) 2.004 14.335 ( 12.856 33.405 -3.710) 35.985 16.163 ( 3.643 -9.190 1.485) 9.997 18.879 ( 0.261 0.563 -0.038) 0.622 18.992 ( 2.451 3.871 -2.333) 5.142 38.977 ( -1.105 -1.902 -0.372) 2.231 64.999 ( -28.425 -49.248 24.154) 61.780 ======================= Grid point 499 (90/146) ======================= q-point: ( 0.13 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 15.850 19.941 3.525) 25.715 1.971 ( 11.272 11.019 22.287) 27.298 2.717 ( 23.358 20.359 -8.433) 32.112 3.088 ( 6.019 11.239 -1.603) 12.850 4.080 ( 20.980 23.216 11.658) 33.392 5.017 ( -0.836 2.719 -21.503) 21.690 5.837 ( -0.006 1.777 -0.615) 1.880 6.180 ( 4.296 5.834 -8.959) 11.521 6.640 ( 3.674 3.180 0.718) 4.912 7.389 ( 11.640 13.449 2.956) 18.031 7.708 ( -21.931 -24.346 9.511) 34.120 11.867 ( -7.698 -6.602 -0.131) 10.142 12.256 ( -9.717 -14.489 11.168) 20.714 12.698 ( -18.315 -14.799 -10.066) 25.608 13.764 ( 1.271 -1.948 -0.051) 2.326 14.844 ( 9.741 24.733 1.321) 26.615 16.207 ( 8.419 -4.811 -3.883) 10.446 18.893 ( 0.453 0.769 -0.013) 0.893 19.071 ( 2.736 2.555 -2.211) 4.348 38.952 ( -0.275 -0.345 -0.978) 1.073 63.983 ( -33.716 -38.939 22.225) 56.098 ======================= Grid point 500 (91/146) ======================= q-point: ( 0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 12.792 19.512 2.436) 23.458 2.270 ( 12.106 9.249 16.217) 22.250 3.280 ( 14.185 11.104 -6.656) 19.204 3.401 ( 17.731 17.744 -13.045) 28.274 4.675 ( 21.664 19.139 10.747) 30.841 5.067 ( 2.542 5.722 -8.844) 10.836 5.867 ( 1.194 2.010 -0.667) 2.431 6.302 ( 3.644 4.300 -7.847) 9.661 6.729 ( 2.326 3.649 0.769) 4.395 7.119 ( -19.196 -16.799 4.007) 25.821 7.686 ( 9.199 6.061 7.237) 13.181 11.624 ( -11.078 -10.102 -0.422) 14.998 11.773 ( -20.515 -17.323 8.030) 28.026 12.398 ( -7.110 -7.777 -7.581) 12.981 13.777 ( 1.645 -0.180 0.250) 1.674 15.167 ( 4.366 15.907 4.238) 17.031 16.316 ( 7.941 -3.793 -5.436) 10.344 18.910 ( 0.489 0.952 -0.000) 1.070 19.137 ( 2.436 1.564 -1.410) 3.219 38.959 ( 0.778 0.599 -0.931) 1.353 63.082 ( -29.655 -28.455 13.944) 43.400 ======================= Grid point 501 (92/146) ======================= q-point: ( 0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 9.200 18.273 1.015) 20.483 2.580 ( 12.261 9.069 7.486) 16.989 3.568 ( 9.071 9.929 -1.230) 13.505 3.840 ( 11.529 10.758 -19.140) 24.799 5.203 ( 18.679 14.157 9.855) 25.425 5.244 ( 9.636 8.469 0.380) 12.835 5.916 ( 1.941 2.068 -0.729) 2.929 6.392 ( 2.650 2.466 -6.207) 7.186 6.701 ( -10.343 -8.535 1.223) 13.465 6.806 ( -0.337 3.416 0.353) 3.451 7.840 ( 4.723 0.272 8.761) 9.957 11.226 ( -15.673 -14.997 0.784) 21.706 11.369 ( -13.528 -7.861 0.807) 15.667 12.206 ( -6.213 -8.074 -2.838) 10.576 13.818 ( 1.854 2.084 0.298) 2.806 15.346 ( 1.825 9.884 4.002) 10.818 16.389 ( 4.913 -4.269 -4.211) 7.752 18.928 ( 0.368 1.082 -0.005) 1.143 19.188 ( 2.023 0.826 -0.572) 2.259 38.985 ( 1.269 0.740 -0.311) 1.502 62.379 ( -22.814 -19.534 6.653) 30.762 ======================= Grid point 502 (93/146) ======================= q-point: ( 0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 4.590 16.229 -0.216) 16.867 2.867 ( 10.321 7.714 -0.444) 12.893 3.795 ( 6.885 6.118 -0.531) 9.226 4.018 ( -0.315 7.987 -10.279) 13.021 5.501 ( 9.529 6.713 2.931) 12.019 5.636 ( 16.569 9.327 6.445) 20.077 5.971 ( 1.967 1.771 -0.628) 2.720 6.445 ( 1.778 0.418 -3.860) 4.270 6.545 ( -1.295 -1.271 -0.228) 1.829 6.842 ( -0.539 3.942 0.206) 3.984 7.860 ( -0.172 -4.069 7.106) 8.190 10.884 ( -9.063 -8.648 -1.121) 12.577 11.071 ( -11.602 -6.814 0.516) 13.465 12.014 ( -6.032 -8.386 -0.124) 10.331 13.878 ( 1.259 3.950 -0.021) 4.146 15.448 ( 1.193 5.731 3.316) 6.728 16.406 ( 2.362 -4.484 -3.320) 6.059 18.944 ( 0.120 1.132 -0.022) 1.139 19.225 ( 1.544 0.206 0.025) 1.558 39.013 ( 1.210 0.374 0.373) 1.321 61.887 ( -15.233 -12.042 2.165) 19.538 ======================= Grid point 503 (94/146) ======================= q-point: ( 0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -0.694 13.185 -0.822) 13.229 3.076 ( 5.225 5.261 -6.799) 10.060 3.901 ( 1.739 -0.184 0.695) 1.882 4.069 ( -3.221 10.849 -1.710) 11.446 5.676 ( 4.944 2.869 2.964) 6.439 5.964 ( 11.479 4.280 4.433) 13.029 6.020 ( 2.514 2.074 0.259) 3.269 6.456 ( -0.149 -1.727 -3.798) 4.175 6.594 ( 4.677 2.061 0.596) 5.146 6.868 ( -1.307 4.448 0.054) 4.637 7.765 ( -3.704 -6.828 3.631) 8.575 10.737 ( -1.557 -2.657 -1.452) 3.404 10.847 ( -7.032 -4.090 0.856) 8.180 11.839 ( -4.188 -7.623 1.668) 8.856 13.933 ( -0.299 4.759 -0.479) 4.792 15.512 ( 1.217 3.010 3.072) 4.469 16.389 ( 0.950 -4.287 -3.269) 5.475 18.954 ( -0.205 1.088 -0.039) 1.108 19.246 ( 0.973 -0.335 0.364) 1.091 39.033 ( 0.850 -0.134 0.811) 1.182 61.598 ( -7.540 -5.823 0.010) 9.527 ======================= Grid point 504 (95/146) ======================= q-point: ( 0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( -5.985 9.462 -0.665) 11.216 3.127 ( -4.121 2.239 -8.846) 10.012 3.913 ( 1.318 -0.167 2.600) 2.920 4.103 ( -5.022 8.581 -0.104) 9.943 5.735 ( 0.272 -0.320 2.368) 2.405 6.024 ( 0.328 -0.385 -0.280) 0.578 6.184 ( 5.966 1.277 5.791) 8.412 6.401 ( -2.556 -3.670 -4.601) 6.416 6.697 ( 4.407 1.357 -0.085) 4.612 6.888 ( -2.179 5.536 0.195) 5.952 7.626 ( -2.962 -6.917 2.699) 7.994 10.755 ( 3.855 0.842 -2.414) 4.626 10.761 ( -0.042 -0.083 0.982) 0.986 11.735 ( 0.340 -4.969 3.124) 5.880 13.957 ( -2.277 4.287 -0.753) 4.912 15.556 ( 1.135 1.781 2.610) 3.357 16.355 ( 0.022 -4.270 -2.877) 5.148 18.958 ( -0.543 0.949 -0.048) 1.094 19.252 ( 0.292 -0.777 0.520) 0.980 39.040 ( 0.347 -0.545 0.940) 1.141 61.502 ( 0.299 -0.698 -0.566) 0.947 ======================= Grid point 506 (96/146) ======================= q-point: (-0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -10.881 5.977 0.482) 12.424 2.988 ( -12.403 0.169 -5.409) 13.532 3.932 ( 0.468 -2.166 -0.138) 2.220 4.060 ( -8.039 6.291 -0.766) 10.236 5.674 ( -5.293 -3.319 1.528) 6.432 6.011 ( -0.985 -1.173 -0.415) 1.587 6.142 ( -7.234 -6.311 2.551) 9.933 6.350 ( -0.195 -1.286 -4.472) 4.658 6.767 ( 2.635 -0.213 -1.080) 2.855 6.900 ( -2.601 4.610 -1.265) 5.443 7.560 ( 1.908 -3.083 8.403) 9.152 10.839 ( 7.037 3.118 -0.287) 7.702 10.874 ( 7.746 2.255 -3.791) 8.914 11.764 ( 6.308 -0.780 4.000) 7.510 13.939 ( -3.831 2.811 -0.656) 4.797 15.591 ( 0.702 2.077 1.071) 2.440 16.298 ( -1.427 -4.929 -0.909) 5.211 18.954 ( -0.832 0.732 -0.045) 1.109 19.241 ( -0.468 -1.081 0.534) 1.294 39.034 ( -0.269 -0.793 0.780) 1.145 61.595 ( 8.672 3.585 0.110) 9.385 ======================= Grid point 507 (97/146) ======================= q-point: (-0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( -16.596 5.256 2.349) 17.566 2.723 ( -15.175 -3.063 0.027) 15.481 3.834 ( -8.320 -3.213 -1.723) 9.084 3.957 ( -9.058 0.780 -5.171) 10.460 5.478 ( -11.794 -5.720 1.260) 13.168 5.867 ( -12.369 -9.474 0.754) 15.599 5.984 ( -2.428 -0.755 -1.067) 2.757 6.352 ( 1.597 0.388 -5.596) 5.833 6.782 ( -0.552 0.089 -0.582) 0.807 6.879 ( -2.057 -0.061 -4.911) 5.325 7.623 ( 5.167 1.087 14.784) 15.699 11.045 ( 12.654 2.738 -4.447) 13.690 11.087 ( 12.321 5.496 -1.071) 13.533 11.928 ( 10.707 2.509 2.615) 11.304 13.885 ( -4.276 0.939 -0.223) 4.383 15.626 ( -0.046 3.700 -2.154) 4.282 16.194 ( -4.251 -6.408 3.192) 8.326 18.944 ( -1.027 0.474 -0.037) 1.131 19.214 ( -1.233 -1.201 0.361) 1.758 39.015 ( -0.916 -0.877 0.329) 1.310 61.882 ( 17.977 7.217 2.320) 19.510 ======================= Grid point 508 (98/146) ======================= q-point: (-0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -21.785 0.979 1.930) 21.892 2.451 ( -14.689 -1.307 9.651) 17.625 3.607 ( -12.851 -4.135 -3.303) 13.898 3.712 ( -17.016 -4.337 -9.737) 20.079 5.149 ( -18.551 -7.271 2.910) 20.136 5.526 ( -14.083 -9.469 -2.374) 17.135 5.937 ( -2.091 -0.816 -1.449) 2.672 6.396 ( 0.949 0.123 -7.635) 7.695 6.754 ( -4.017 1.684 1.751) 4.695 6.897 ( 7.642 -0.084 -4.382) 8.809 7.703 ( 1.521 0.385 13.963) 14.051 11.341 ( 16.887 3.542 -3.157) 17.542 11.401 ( 16.425 6.558 0.506) 17.693 12.170 ( 13.118 3.380 -1.887) 13.677 13.817 ( -3.376 -0.596 0.326) 3.443 15.656 ( -2.461 4.733 -8.987) 10.451 16.016 ( -7.624 -7.126 10.734) 14.971 18.929 ( -1.102 0.222 -0.030) 1.125 19.174 ( -1.924 -1.114 -0.111) 2.226 38.986 ( -1.286 -0.759 -0.349) 1.533 62.374 ( 28.343 10.101 6.797) 30.847 ======================= Grid point 509 (99/146) ======================= q-point: (-0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -24.508 -0.032 3.882) 24.814 2.187 ( -13.473 -1.246 18.593) 22.995 3.236 ( -24.107 -9.469 -13.471) 29.194 3.367 ( -15.584 -1.214 -2.567) 15.840 4.671 ( -26.376 -8.723 7.698) 28.828 5.234 ( -9.263 -6.380 -11.621) 16.173 5.896 ( -1.591 -0.933 -1.652) 2.476 6.341 ( -5.189 -2.480 -9.495) 11.101 6.684 ( -5.299 1.358 2.145) 5.876 7.193 ( 22.340 4.720 2.003) 22.920 7.648 ( -7.096 -2.563 8.804) 11.595 11.656 ( 13.900 3.861 -1.560) 14.510 11.806 ( 21.714 6.001 5.989) 23.310 12.451 ( 16.210 2.079 -8.445) 18.396 13.764 ( -1.477 -1.202 0.648) 2.012 15.511 ( -16.416 -6.433 -11.504) 21.052 15.894 ( -1.647 4.392 12.823) 13.654 18.911 ( -1.051 0.024 -0.031) 1.052 19.125 ( -2.592 -0.870 -0.945) 2.893 38.959 ( -0.922 -0.404 -0.951) 1.385 63.079 ( 39.532 11.577 14.026) 43.514 ======================= Grid point 510 (100/146) ======================= q-point: (-0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -26.666 0.473 4.987) 27.132 1.952 ( -13.015 -1.718 25.374) 28.569 2.666 ( -29.203 -5.469 -9.576) 31.216 3.111 ( -12.050 -1.701 -2.205) 12.368 4.083 ( -30.600 -6.836 11.204) 33.296 5.074 ( -3.782 -3.330 -22.267) 22.830 5.862 ( -1.067 -1.274 -1.455) 2.209 6.197 ( -7.792 -2.402 -9.700) 12.672 6.605 ( -5.085 1.466 1.834) 5.601 7.401 ( -16.756 -4.226 3.122) 17.561 7.726 ( 31.709 5.146 8.635) 33.264 11.894 ( 10.126 1.175 -0.927) 10.236 12.205 ( 14.915 5.101 8.672) 17.991 12.808 ( 24.448 -0.730 -9.896) 26.385 13.746 ( 0.524 -0.633 0.464) 0.944 15.008 ( -29.052 -11.020 -5.639) 31.580 15.988 ( 2.614 10.055 4.967) 11.516 18.893 ( -0.881 -0.078 -0.037) 0.886 19.065 ( -3.484 -0.536 -1.935) 4.021 38.952 ( 0.429 0.044 -0.985) 1.075 63.983 ( 50.621 9.802 22.243) 56.154 ======================= Grid point 515 (101/146) ======================= q-point: ( 0.13 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 14.561 21.385 3.898) 26.164 2.195 ( 9.004 12.281 18.873) 24.250 3.151 ( 14.421 20.552 -14.173) 28.831 3.361 ( 9.207 15.628 -3.603) 18.493 4.576 ( 14.361 24.848 9.817) 30.332 5.122 ( -0.510 8.001 -12.359) 14.732 5.877 ( 0.207 2.115 -1.172) 2.427 6.303 ( 2.115 5.796 -8.748) 10.705 6.717 ( 3.937 4.174 1.679) 5.979 7.225 ( -14.597 -21.555 3.727) 26.298 7.623 ( 5.654 8.200 7.146) 12.259 11.684 ( -8.217 -12.117 -1.426) 14.710 11.870 ( -12.408 -20.855 8.621) 25.753 12.442 ( -9.025 -11.437 -8.774) 17.007 13.752 ( 1.099 1.025 0.242) 1.522 15.325 ( 0.708 21.517 0.196) 21.530 16.089 ( 10.730 -6.282 -0.353) 12.438 18.911 ( 0.574 1.061 -0.010) 1.207 19.119 ( 1.641 2.153 -1.328) 3.015 38.955 ( 0.356 0.651 -1.015) 1.257 63.202 ( -21.274 -36.988 15.263) 45.317 ======================= Grid point 516 (102/146) ======================= q-point: ( 0.20 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 11.653 15.522 4.798) 19.994 2.520 ( 9.624 19.147 8.982) 23.236 3.507 ( 9.527 10.425 -7.293) 15.894 3.755 ( 13.607 17.231 -12.918) 25.474 5.059 ( 15.334 17.922 7.983) 24.901 5.234 ( 2.821 10.669 -1.847) 11.189 5.912 ( 1.121 2.363 -0.989) 2.796 6.380 ( 1.637 2.759 -6.786) 7.506 6.787 ( -6.186 -4.063 1.281) 7.512 6.845 ( -3.445 -3.267 -0.039) 4.748 7.758 ( 4.517 0.713 9.476) 10.522 11.321 ( -14.041 -17.354 -0.570) 22.330 11.495 ( -11.159 -11.709 1.816) 16.276 12.215 ( -5.805 -10.253 -3.320) 12.241 13.805 ( 2.446 3.112 0.334) 3.972 15.483 ( -2.678 14.309 2.198) 14.722 16.203 ( 9.241 -6.767 -2.002) 11.628 18.934 ( 0.519 1.372 0.008) 1.467 19.164 ( 1.640 1.119 -0.643) 2.087 38.974 ( 0.823 0.868 -0.559) 1.320 62.523 ( -19.352 -25.990 8.242) 33.435 ======================= Grid point 517 (103/146) ======================= q-point: ( 0.27 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 10.397 10.791 1.728) 15.084 2.867 ( 4.586 22.797 4.100) 23.612 3.733 ( 7.199 5.410 -4.065) 9.880 4.095 ( 5.792 15.001 -11.867) 19.985 5.425 ( 7.771 8.838 1.603) 11.877 5.468 ( 13.272 11.590 7.588) 19.184 5.959 ( 1.565 2.061 -0.651) 2.669 6.411 ( 1.204 -1.392 -1.755) 2.543 6.593 ( -5.088 -0.843 -4.354) 6.749 6.891 ( 0.407 4.275 0.688) 4.349 7.795 ( 1.980 -4.741 8.832) 10.218 10.951 ( -10.266 -11.483 -1.919) 15.522 11.194 ( -11.074 -9.386 0.363) 14.521 12.011 ( -5.259 -11.043 -0.094) 12.232 13.895 ( 2.548 5.504 0.282) 6.071 15.543 ( -3.353 8.870 1.993) 9.689 16.269 ( 6.333 -7.041 -1.968) 9.672 18.956 ( 0.228 1.663 0.013) 1.679 19.198 ( 1.502 0.180 -0.093) 1.515 38.997 ( 0.964 0.433 0.037) 1.058 62.008 ( -14.715 -16.672 3.443) 22.502 ======================= Grid point 518 (104/146) ======================= q-point: ( 0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 6.577 8.594 -3.114) 11.261 3.122 ( -0.486 20.491 2.598) 20.661 3.864 ( 3.655 1.701 -1.056) 4.167 4.271 ( -2.761 15.870 -6.259) 17.281 5.616 ( 5.786 4.519 2.254) 7.680 5.788 ( 13.116 5.449 5.310) 15.163 6.004 ( 1.527 1.381 -0.070) 2.060 6.412 ( 1.710 -3.445 1.640) 4.182 6.581 ( 0.397 4.498 -5.493) 7.111 6.933 ( -0.391 4.621 0.184) 4.641 7.731 ( -1.501 -8.449 5.253) 10.061 10.747 ( -3.838 -4.357 -1.753) 6.065 10.934 ( -8.653 -6.747 0.441) 10.981 11.812 ( -4.103 -11.385 1.664) 12.215 13.993 ( 0.931 7.162 -0.049) 7.222 15.560 ( -2.315 5.034 1.966) 5.879 16.288 ( 4.040 -6.816 -2.396) 8.277 18.974 ( -0.233 1.845 0.007) 1.859 19.220 ( 1.275 -0.626 0.255) 1.443 39.015 ( 0.877 -0.219 0.468) 1.018 61.670 ( -9.006 -9.172 0.892) 12.885 ======================= Grid point 519 (105/146) ======================= q-point: ( 0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( -1.840 6.182 -4.157) 7.673 3.276 ( -3.274 16.452 -0.346) 16.779 3.905 ( -0.131 1.016 2.087) 2.325 4.338 ( -7.258 15.018 -3.116) 16.969 5.713 ( 2.314 0.708 2.159) 3.243 5.994 ( 4.304 -0.410 1.672) 4.636 6.069 ( 6.738 1.687 3.424) 7.744 6.381 ( -0.350 -5.471 -1.235) 5.619 6.664 ( 2.575 4.913 -1.833) 5.842 6.978 ( -0.734 6.004 0.473) 6.067 7.588 ( -2.958 -10.306 1.566) 10.836 10.714 ( 1.380 0.584 -1.223) 1.934 10.776 ( -3.222 -2.927 0.583) 4.392 11.658 ( -0.373 -10.002 2.779) 10.387 14.059 ( -2.004 7.225 -0.427) 7.510 15.574 ( -0.666 3.163 2.042) 3.823 16.277 ( 2.494 -6.634 -2.791) 7.617 18.984 ( -0.752 1.829 -0.001) 1.977 19.230 ( 0.921 -1.199 0.435) 1.573 39.023 ( 0.675 -0.725 0.658) 1.189 61.504 ( -2.737 -3.469 -0.099) 4.420 ======================= Grid point 520 (106/146) ======================= q-point: (-0.53 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -7.828 2.242 -2.311) 8.464 3.313 ( -11.959 15.823 -1.868) 19.922 3.896 ( -0.131 -1.723 2.137) 2.748 4.322 ( -10.368 12.403 -2.324) 16.333 5.711 ( -1.941 -1.845 1.657) 3.149 6.006 ( 0.033 -1.644 0.373) 1.686 6.150 ( 0.105 -4.735 4.054) 6.235 6.321 ( 0.778 -3.426 -3.269) 4.799 6.743 ( 1.447 3.198 -1.349) 3.761 7.007 ( -3.401 4.956 -0.004) 6.011 7.474 ( 1.801 -7.078 3.634) 8.158 10.765 ( 3.273 0.613 -1.450) 3.632 10.783 ( 4.661 1.528 -0.704) 4.955 11.624 ( 5.972 -5.731 3.814) 9.113 14.062 ( -4.950 5.510 -0.535) 7.427 15.605 ( 0.592 3.369 1.269) 3.649 16.241 ( 1.059 -6.861 -1.888) 7.194 18.984 ( -1.197 1.575 -0.005) 1.979 19.228 ( 0.387 -1.447 0.495) 1.577 39.024 ( 0.329 -0.937 0.646) 1.185 61.503 ( 4.252 0.605 -0.061) 4.295 ======================= Grid point 521 (107/146) ======================= q-point: (-0.47 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( -11.686 -0.388 0.206) 11.694 3.170 ( -21.215 14.093 0.549) 25.476 3.857 ( -1.019 -5.215 -1.593) 5.548 4.222 ( -13.606 8.890 -3.207) 16.566 5.603 ( -7.537 -3.249 1.255) 8.302 5.939 ( -5.810 -7.931 1.343) 9.922 6.026 ( -3.997 -2.671 -0.015) 4.807 6.329 ( 1.351 -0.692 -2.941) 3.309 6.776 ( 0.173 0.555 -3.629) 3.676 6.952 ( -4.860 0.294 -2.062) 5.287 7.526 ( 6.662 0.383 11.255) 13.085 10.866 ( 8.044 -0.551 -5.089) 9.534 10.937 ( 10.195 3.696 0.515) 10.857 11.746 ( 11.068 -0.822 3.731) 11.709 14.001 ( -6.581 2.769 -0.293) 7.146 15.663 ( 1.045 5.164 -1.055) 5.374 16.169 ( -1.154 -7.490 1.096) 7.658 18.974 ( -1.472 1.133 -0.006) 1.858 19.215 ( -0.315 -1.341 0.426) 1.442 39.016 ( -0.224 -0.887 0.440) 1.015 61.667 ( 12.352 3.270 0.985) 12.815 ======================= Grid point 522 (108/146) ======================= q-point: (-0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -14.805 -0.833 3.841) 15.318 2.879 ( -24.974 9.367 3.588) 26.913 3.735 ( -6.906 -5.575 -5.649) 10.521 4.018 ( -17.500 4.408 -5.864) 18.976 5.382 ( -13.892 -3.218 1.735) 14.365 5.665 ( -12.629 -10.026 1.297) 16.177 5.970 ( -2.311 -0.662 -1.005) 2.606 6.364 ( 2.697 0.733 -4.497) 5.295 6.772 ( 1.717 -2.351 -5.852) 6.536 6.874 ( -4.444 0.722 0.289) 4.511 7.655 ( 5.159 2.156 13.686) 14.784 11.054 ( 15.000 -1.214 -5.120) 15.896 11.198 ( 14.085 4.573 0.603) 14.821 11.965 ( 12.966 1.314 1.298) 13.097 13.901 ( -6.271 0.371 0.103) 6.282 15.736 ( -0.037 5.897 -5.999) 8.412 16.047 ( -4.113 -6.625 6.881) 10.400 18.956 ( -1.546 0.624 -0.004) 1.667 19.191 ( -1.097 -0.928 0.144) 1.444 38.998 ( -0.852 -0.657 0.009) 1.076 62.005 ( 21.761 4.545 3.541) 22.511 ======================= Grid point 523 (109/146) ======================= q-point: (-0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -18.378 1.022 6.639) 19.568 2.509 ( -23.543 3.586 8.475) 25.277 3.503 ( -14.296 -3.669 -9.682) 17.652 3.705 ( -21.109 1.926 -7.473) 22.475 5.042 ( -21.895 -2.648 5.347) 22.693 5.347 ( -11.851 -7.754 -3.268) 14.534 5.922 ( -2.297 -0.698 -1.322) 2.741 6.388 ( -1.647 -0.622 -7.408) 7.614 6.800 ( -5.448 1.959 1.939) 6.105 6.877 ( 14.246 -1.807 -2.033) 14.503 7.712 ( -1.181 0.991 11.248) 11.353 11.366 ( 20.758 -0.732 -2.348) 20.903 11.503 ( 16.483 2.852 2.009) 16.848 12.208 ( 13.297 0.728 -3.181) 13.692 13.804 ( -4.260 -0.506 0.350) 4.304 15.674 ( -9.462 -6.770 -5.914) 13.051 15.983 ( -1.197 7.483 7.003) 10.318 18.934 ( -1.441 0.196 -0.005) 1.454 19.158 ( -1.874 -0.322 -0.446) 1.953 38.975 ( -1.167 -0.323 -0.573) 1.340 62.521 ( 32.193 3.937 8.296) 33.477 ======================= Grid point 531 (110/146) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 9.490 11.986 4.240) 15.865 2.980 ( 12.276 23.426 5.600) 27.034 3.674 ( 4.223 5.857 -7.312) 10.276 4.095 ( 12.053 16.029 -9.014) 21.988 5.365 ( 8.980 12.174 2.918) 15.406 5.491 ( 0.851 13.916 3.238) 14.313 5.959 ( 0.917 2.220 -0.797) 2.531 6.382 ( -0.165 -2.517 -2.962) 3.891 6.689 ( -5.832 -0.052 -6.149) 8.475 6.900 ( 2.815 3.089 1.513) 4.444 7.713 ( 1.308 -4.929 11.060) 12.179 11.012 ( -10.333 -12.407 -3.378) 16.496 11.247 ( -7.405 -12.714 0.311) 14.716 11.988 ( -5.639 -11.995 0.412) 13.260 13.901 ( 3.342 6.152 0.324) 7.009 15.715 ( -4.785 7.861 -2.069) 9.432 16.071 ( 7.248 -5.249 2.473) 9.284 18.964 ( 0.867 1.543 0.026) 1.771 19.183 ( 0.650 0.708 -0.052) 0.962 38.991 ( 0.388 0.720 -0.113) 0.825 62.053 ( -11.514 -20.116 4.002) 23.521 ======================= Grid point 532 (111/146) ======================= q-point: ( 0.27 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 8.462 9.906 0.203) 13.030 3.356 ( 1.728 23.782 5.206) 24.407 3.792 ( 6.320 1.224 -3.239) 7.206 4.421 ( 5.809 16.247 -8.604) 19.280 5.585 ( 4.576 6.714 1.671) 8.295 5.660 ( 6.619 7.243 5.063) 11.042 5.995 ( 1.037 1.497 0.157) 1.828 6.353 ( 0.553 -3.539 1.226) 3.786 6.654 ( -2.200 5.898 -7.583) 9.855 6.962 ( 1.349 2.505 0.688) 2.927 7.657 ( -0.152 -8.599 7.760) 11.584 10.784 ( -5.437 -4.743 -2.830) 7.751 10.997 ( -7.662 -9.757 0.036) 12.406 11.766 ( -5.119 -12.996 2.251) 14.148 14.033 ( 3.196 7.809 0.231) 8.441 15.688 ( -5.361 5.242 -0.370) 7.507 16.125 ( 5.793 -6.676 -0.131) 8.840 18.994 ( 0.430 2.011 0.052) 2.057 19.196 ( 0.703 -0.437 0.206) 0.853 39.002 ( 0.408 -0.007 0.207) 0.458 61.717 ( -8.314 -11.913 1.554) 14.610 ======================= Grid point 533 (112/146) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( 4.270 7.849 -3.128) 9.467 3.504 ( -4.156 13.111 3.201) 14.121 3.934 ( 2.936 8.091 3.038) 9.128 4.611 ( -3.423 16.859 -7.243) 18.666 5.680 ( 2.159 1.834 1.672) 3.290 5.847 ( 9.421 0.192 3.678) 10.115 6.027 ( 1.349 1.018 1.252) 2.103 6.317 ( 0.360 -5.867 1.288) 6.017 6.711 ( -0.155 8.098 -4.380) 9.208 7.016 ( 1.980 3.430 0.124) 3.963 7.530 ( -2.799 -11.046 2.888) 11.755 10.721 ( -0.663 1.838 -1.176) 2.280 10.804 ( -4.723 -5.788 0.245) 7.475 11.560 ( -2.468 -13.367 2.937) 13.907 14.152 ( 0.643 8.007 -0.017) 8.032 15.651 ( -3.793 4.179 0.594) 5.675 16.141 ( 4.333 -7.522 -1.826) 8.871 19.017 ( -0.372 2.353 0.067) 2.383 19.200 ( 0.873 -1.405 0.349) 1.691 39.006 ( 0.461 -0.598 0.338) 0.827 61.520 ( -4.138 -5.690 0.496) 7.053 ======================= Grid point 534 (113/146) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( -5.030 4.518 -3.373) 7.556 3.566 ( -0.138 8.342 0.892) 8.391 3.989 ( -7.618 8.929 6.170) 13.260 4.650 ( -10.174 15.095 -5.953) 19.153 5.708 ( 0.519 -0.839 1.330) 1.656 5.951 ( 4.255 -4.492 1.711) 6.419 6.074 ( 2.997 -0.799 2.952) 4.282 6.258 ( 0.875 -5.773 -0.761) 5.888 6.785 ( -0.498 6.750 -1.881) 7.025 7.092 ( 0.073 4.561 1.251) 4.730 7.369 ( -0.556 -10.431 -0.050) 10.446 10.728 ( 0.945 -1.778 -0.077) 2.015 10.760 ( 0.263 3.740 -0.406) 3.771 11.447 ( 4.490 -10.442 3.444) 11.876 14.202 ( -3.470 6.293 -0.214) 7.190 15.649 ( -1.314 4.542 0.668) 4.775 16.128 ( 3.084 -7.880 -2.127) 8.725 19.026 ( -1.272 2.222 0.068) 2.561 19.199 ( 0.972 -1.790 0.414) 2.079 39.007 ( 0.490 -0.827 0.358) 1.026 61.455 ( 0.837 -1.518 0.241) 1.750 ======================= Grid point 536 (114/146) ======================= q-point: (-0.53 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( -10.348 1.794 -1.208) 10.572 3.631 ( -7.040 12.423 -0.644) 14.294 3.851 ( -10.327 -1.675 5.063) 11.622 4.571 ( -13.942 11.118 -5.553) 18.677 5.676 ( -3.339 -0.980 1.185) 3.676 5.919 ( -0.993 -8.028 1.455) 8.219 6.051 ( -2.037 -2.872 1.587) 3.862 6.274 ( 3.836 -1.252 -0.710) 4.097 6.815 ( -2.524 3.214 -3.483) 5.370 7.030 ( -5.296 -2.899 -1.475) 6.215 7.403 ( 7.979 0.871 6.236) 10.164 10.776 ( 2.220 0.147 -2.856) 3.621 10.809 ( 6.210 0.916 0.353) 6.287 11.523 ( 11.683 -3.598 4.020) 12.868 14.156 ( -7.043 3.343 -0.150) 7.798 15.697 ( 0.870 5.301 -0.694) 5.417 16.090 ( 1.414 -7.318 -0.384) 7.463 19.017 ( -1.842 1.501 0.057) 2.377 19.198 ( 0.667 -1.407 0.408) 1.609 39.006 ( 0.307 -0.711 0.327) 0.840 61.519 ( 6.931 0.777 0.530) 6.995 ======================= Grid point 537 (115/146) ======================= q-point: (-0.47 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( -13.166 1.182 1.144) 13.268 3.421 ( -26.098 7.162 5.516) 27.619 3.747 ( -0.220 -3.479 -4.370) 5.590 4.383 ( -17.332 6.042 -6.470) 19.462 5.565 ( -8.844 -0.098 1.543) 8.978 5.751 ( -7.744 -8.816 2.611) 12.021 6.000 ( -1.898 -0.657 0.060) 2.009 6.326 ( 2.556 0.521 -0.983) 2.787 6.750 ( -3.224 -3.696 -7.763) 9.182 6.950 ( -2.904 0.551 0.815) 3.066 7.573 ( 7.519 3.729 10.412) 13.373 10.834 ( 7.416 -2.335 -4.304) 8.887 10.997 ( 12.282 1.749 0.191) 12.407 11.740 ( 13.765 0.420 3.047) 14.105 14.037 ( -8.328 0.757 0.107) 8.363 15.767 ( 1.267 2.346 -3.710) 4.568 16.038 ( -0.592 -2.736 3.440) 4.435 18.994 ( -1.953 0.609 0.043) 2.046 19.193 ( -0.059 -0.607 0.281) 0.671 39.002 ( -0.190 -0.393 0.196) 0.479 61.716 ( 14.441 1.363 1.591) 14.592 ======================= Grid point 548 (116/146) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 6.972 8.939 -0.923) 11.374 3.669 ( -5.729 1.658 -0.657) 6.000 3.914 ( 14.040 15.596 7.362) 22.239 4.718 ( 9.322 12.502 -8.674) 17.845 5.686 ( 2.675 2.975 1.500) 4.273 5.763 ( -2.133 3.278 2.580) 4.685 6.024 ( 0.420 1.534 1.472) 2.167 6.271 ( -1.484 -4.641 0.843) 4.945 6.810 ( 0.083 8.851 -5.850) 10.610 6.993 ( 1.838 1.018 0.123) 2.104 7.462 ( -1.731 -10.225 5.384) 11.684 10.759 ( -1.018 1.729 -2.281) 3.037 10.818 ( -4.255 -7.163 0.333) 8.338 11.497 ( -6.262 -13.149 3.572) 14.996 14.189 ( 3.862 6.992 0.113) 7.988 15.752 ( -1.912 1.265 -1.612) 2.803 16.016 ( 0.680 -3.739 0.241) 3.808 19.035 ( 1.117 1.964 0.103) 2.262 19.182 ( -0.443 -0.888 0.328) 1.045 38.998 ( -0.156 -0.248 0.195) 0.352 61.528 ( -3.921 -6.859 0.774) 7.939 ======================= Grid point 549 (117/146) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( 1.820 7.672 -2.333) 8.223 3.582 ( -1.864 -2.718 -0.289) 3.308 4.207 ( 0.509 14.577 11.744) 18.726 4.924 ( -1.910 13.354 -10.087) 16.844 5.696 ( -0.929 0.067 1.228) 1.541 5.793 ( 5.345 -5.242 1.577) 7.650 6.052 ( 0.926 1.588 2.200) 2.867 6.191 ( -0.706 -5.874 1.041) 6.007 6.894 ( -2.147 9.565 -2.289) 10.067 7.070 ( 5.768 1.857 -0.042) 6.060 7.302 ( -3.917 -11.087 0.643) 11.776 10.704 ( -1.292 -3.474 -0.556) 3.748 10.824 ( 0.357 7.703 0.821) 7.754 11.283 ( -1.088 -13.721 3.226) 14.137 14.292 ( 0.242 5.261 0.065) 5.267 15.740 ( -2.782 4.859 -0.517) 5.622 15.990 ( 2.837 -7.341 -1.523) 8.016 19.067 ( -0.285 2.572 0.151) 2.592 19.165 ( 0.416 -2.046 0.331) 2.114 38.994 ( 0.127 -0.496 0.130) 0.528 61.437 ( -1.055 -2.589 0.569) 2.853 ======================= Grid point 550 (118/146) ======================= q-point: (-0.60 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( -8.704 3.162 -1.718) 9.418 3.610 ( 5.980 -1.478 -1.365) 6.309 4.197 ( -14.404 7.673 12.261) 20.413 4.909 ( -11.950 8.962 -9.616) 17.765 5.702 ( 0.293 1.026 0.794) 1.330 5.805 ( 3.786 -8.333 1.331) 9.249 6.059 ( -1.384 -0.573 2.298) 2.743 6.181 ( 4.605 -1.553 0.709) 4.911 6.923 ( -4.174 6.188 -1.952) 7.715 7.077 ( -5.566 -6.612 -0.969) 8.697 7.263 ( 9.288 1.032 1.643) 9.488 10.704 ( 3.628 -0.599 -0.537) 3.717 10.839 ( -5.542 2.724 0.408) 6.188 11.271 ( 11.592 -5.376 3.540) 13.259 14.293 ( -4.579 2.365 0.042) 5.154 15.752 ( -1.696 4.544 -0.830) 4.920 15.977 ( 3.723 -5.781 -1.189) 6.979 19.067 ( -2.075 1.529 0.147) 2.582 19.164 ( 1.528 -1.365 0.341) 2.077 38.994 ( 0.373 -0.362 0.128) 0.535 61.437 ( 2.749 -0.369 0.574) 2.832 ======================= Grid point 564 (119/146) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.474 ( -3.229 -6.459 -1.470) 7.369 3.474 ( 3.229 6.459 -1.470) 7.369 4.375 ( -0.000 -0.000 15.359) 15.359 5.087 ( -0.000 -0.000 -12.254) 12.254 5.701 ( -0.485 -0.970 0.807) 1.352 5.701 ( 0.485 0.970 0.807) 1.352 6.098 ( -1.430 -2.859 1.969) 3.754 6.098 ( 1.430 2.859 1.969) 3.754 7.055 ( -0.000 -0.000 0.976) 0.976 7.107 ( -2.416 -4.833 -1.453) 5.595 7.107 ( 2.416 4.833 -1.453) 5.595 10.668 ( -0.000 -0.000 -0.590) 0.590 11.023 ( -5.137 -10.273 2.345) 11.723 11.023 ( 5.137 10.273 2.345) 11.723 14.347 ( -0.000 -0.000 0.129) 0.129 15.852 ( -2.715 -5.430 -1.199) 6.189 15.852 ( 2.715 5.430 -1.199) 6.189 19.119 ( -1.098 -2.196 0.248) 2.468 19.119 ( 1.098 2.196 0.248) 2.468 38.988 ( -0.000 -0.000 0.033) 0.033 61.411 ( -0.000 -0.000 0.656) 0.656 ======================= Grid point 723 (120/146) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 0.000 0.000) 0.000 0.495 ( 0.000 0.000 0.000) 0.000 2.760 ( -0.000 -0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 -0.000 0.000) 0.000 4.510 ( 0.000 -0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 -0.000 0.000) 0.000 6.482 ( 0.000 -0.000 0.000) 0.000 9.429 ( -0.000 0.000 0.000) 0.000 12.150 ( 0.000 0.000 0.000) 0.000 12.150 ( 0.000 -0.000 0.000) 0.000 13.527 ( 0.000 0.000 0.000) 0.000 13.811 ( 0.000 0.000 0.000) 0.000 13.811 ( 0.000 0.000 0.000) 0.000 16.401 ( 0.000 0.000 0.000) 0.000 18.868 ( 0.000 -0.000 0.000) 0.000 18.868 ( 0.000 -0.000 0.000) 0.000 39.048 ( 0.000 0.000 0.000) 0.000 66.349 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 725 (121/146) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 18.849 10.883 -3.275) 22.011 1.072 ( 35.349 20.408 2.392) 40.887 2.566 ( -8.453 -4.880 -1.233) 9.838 2.802 ( 3.596 2.076 0.866) 4.241 3.341 ( 21.519 12.424 0.013) 24.849 4.534 ( 2.206 1.273 0.282) 2.562 5.816 ( 0.185 0.107 0.811) 0.838 5.864 ( 4.123 2.380 -0.465) 4.784 6.506 ( 2.048 1.183 -1.038) 2.583 6.695 ( 16.564 9.564 0.845) 19.146 9.040 ( -28.557 -16.487 0.028) 32.975 12.112 ( -3.305 -1.908 0.941) 3.931 12.314 ( 8.716 5.032 -1.043) 10.119 13.604 ( -16.536 -9.547 0.530) 19.101 13.804 ( -0.611 -0.353 -0.705) 0.998 13.807 ( 22.294 12.871 1.439) 25.783 16.298 ( -7.223 -4.170 -1.078) 8.410 18.872 ( 0.308 0.178 0.025) 0.356 18.909 ( 3.145 1.816 -0.031) 3.632 39.016 ( -2.363 -1.364 0.001) 2.728 65.928 ( -33.781 -19.503 -0.000) 39.006 ======================= Grid point 727 (122/146) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 20.794 12.006 -3.254) 24.231 1.910 ( 35.083 20.255 3.106) 40.629 2.433 ( -2.806 -1.620 -4.799) 5.790 2.929 ( 7.319 4.226 1.384) 8.564 3.902 ( 25.777 14.883 -0.183) 29.766 4.625 ( 5.851 3.378 2.135) 7.086 5.825 ( 0.609 0.352 1.289) 1.468 5.992 ( 6.467 3.733 0.152) 7.468 6.571 ( 3.331 1.923 -1.725) 4.216 7.150 ( 20.292 11.716 1.008) 23.453 8.294 ( -32.879 -18.983 0.424) 37.968 11.993 ( -6.870 -3.966 1.433) 8.061 12.419 ( 0.299 0.173 -3.412) 3.429 13.050 ( -28.886 -16.677 5.205) 33.759 13.788 ( -0.594 -0.343 -1.025) 1.234 14.458 ( 28.973 16.728 4.283) 33.728 16.153 ( -3.844 -2.219 -6.132) 7.570 18.882 ( 0.554 0.320 0.041) 0.641 18.994 ( 3.761 2.172 -0.148) 4.346 38.962 ( -1.806 -1.043 0.006) 2.086 64.933 ( -47.806 -27.601 -0.014) 55.202 ======================= Grid point 729 (123/146) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 18.977 10.957 -2.560) 22.062 2.418 ( 2.561 1.478 -0.042) 2.957 2.690 ( 30.071 17.362 -5.681) 35.185 3.139 ( 10.433 6.023 1.508) 12.141 4.508 ( 25.143 14.516 -2.274) 29.122 4.817 ( 10.885 6.284 6.857) 14.317 5.846 ( 1.286 0.743 1.302) 1.975 6.148 ( 6.462 3.731 1.110) 7.544 6.653 ( 3.504 2.023 -1.916) 4.477 7.520 ( -10.149 -5.860 2.274) 11.938 7.624 ( -2.969 -1.714 -0.529) 3.469 11.791 ( -10.343 -5.972 1.305) 12.015 12.263 ( -23.327 -13.468 -9.387) 28.525 12.436 ( -11.837 -6.834 12.673) 18.639 13.782 ( 0.160 0.093 -0.830) 0.850 15.027 ( 18.545 10.707 8.985) 23.223 16.138 ( 2.334 1.348 -12.056) 12.353 18.897 ( 0.692 0.400 0.044) 0.801 19.077 ( 3.347 1.932 -0.355) 3.881 38.942 ( 0.159 0.092 0.017) 0.185 63.827 ( -44.983 -25.971 -0.065) 51.942 ======================= Grid point 731 (124/146) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 15.958 9.213 -1.890) 18.523 2.518 ( 5.988 3.457 -5.328) 8.729 3.316 ( 22.789 13.157 -2.642) 26.447 3.403 ( 11.770 6.796 1.395) 13.663 5.010 ( 16.846 9.726 -5.474) 20.208 5.166 ( 19.146 11.054 11.988) 25.149 5.885 ( 1.976 1.141 0.963) 2.476 6.278 ( 4.300 2.482 1.186) 5.104 6.728 ( 2.775 1.602 -1.674) 3.615 6.997 ( -18.660 -10.774 4.085) 21.931 7.848 ( 7.009 4.047 -2.492) 8.468 11.519 ( -12.676 -7.319 0.786) 14.658 11.630 ( -25.273 -14.591 3.118) 29.349 12.271 ( -6.718 -3.879 0.408) 7.768 13.797 ( 1.162 0.671 -0.353) 1.387 15.330 ( 8.402 4.851 9.838) 13.817 16.230 ( 4.540 2.621 -12.601) 13.648 18.913 ( 0.705 0.407 0.035) 0.815 19.149 ( 2.739 1.581 -0.477) 3.198 38.964 ( 1.487 0.858 0.034) 1.717 62.883 ( -35.293 -20.376 -0.136) 40.753 ======================= Grid point 733 (125/146) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 12.176 7.030 -1.348) 14.124 2.684 ( 7.753 4.476 -6.036) 10.797 3.670 ( 10.722 6.191 1.120) 12.432 3.733 ( 12.701 7.333 -0.684) 14.682 5.358 ( 13.447 7.764 -1.892) 15.643 5.608 ( 17.315 9.997 8.532) 21.739 5.936 ( 2.287 1.321 0.530) 2.694 6.327 ( -0.029 -0.017 -1.694) 1.694 6.728 ( -4.243 -2.450 8.171) 9.528 6.780 ( 1.712 0.989 -1.174) 2.299 7.915 ( -1.050 -0.606 -5.958) 6.080 11.138 ( -16.495 -9.524 5.578) 19.847 11.218 ( -12.660 -7.309 0.267) 14.621 12.103 ( -7.514 -4.338 -2.231) 8.958 13.833 ( 1.757 1.014 0.045) 2.029 15.467 ( 4.076 2.353 7.058) 8.483 16.317 ( 2.586 1.493 -8.760) 9.255 18.929 ( 0.599 0.346 0.021) 0.692 19.205 ( 2.032 1.173 -0.429) 2.386 39.003 ( 1.687 0.974 0.048) 1.948 62.188 ( -24.323 -14.043 -0.178) 28.086 ======================= Grid point 735 (126/146) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 7.688 4.438 -0.831) 8.916 2.859 ( 6.767 3.907 -4.750) 9.145 3.886 ( 7.464 4.310 0.700) 8.648 3.917 ( 3.670 2.119 0.964) 4.346 5.620 ( 8.506 4.911 -0.860) 9.860 5.966 ( 13.492 7.790 6.875) 17.029 5.986 ( 1.882 1.086 0.212) 2.183 6.330 ( 1.054 0.609 -3.321) 3.537 6.720 ( 1.368 0.790 8.415) 8.561 6.809 ( 0.828 0.478 -0.630) 1.145 7.827 ( -5.578 -3.221 -7.742) 10.071 10.859 ( -7.737 -4.467 5.558) 10.522 10.952 ( -9.542 -5.509 -0.011) 11.018 11.935 ( -6.481 -3.742 -2.844) 8.005 13.873 ( 1.562 0.902 0.179) 1.812 15.540 ( 2.319 1.339 4.010) 4.822 16.351 ( 0.543 0.314 -4.724) 4.765 18.940 ( 0.399 0.230 0.009) 0.461 19.243 ( 1.246 0.719 -0.273) 1.464 39.037 ( 1.164 0.672 0.044) 1.344 61.742 ( -13.989 -8.076 -0.151) 16.154 ======================= Grid point 737 (127/146) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 2.636 1.522 -0.283) 3.056 2.976 ( 2.785 1.608 -1.872) 3.721 3.950 ( 0.127 0.073 0.716) 0.730 4.007 ( 2.673 1.543 0.231) 3.095 5.747 ( 2.569 1.483 -0.229) 2.975 6.018 ( 0.734 0.424 0.049) 0.849 6.230 ( 8.393 4.846 4.580) 10.719 6.350 ( -0.642 -0.371 -3.007) 3.097 6.738 ( 0.056 0.032 3.378) 3.379 6.821 ( 0.238 0.137 -0.187) 0.332 7.709 ( -3.283 -1.896 -3.903) 5.441 10.753 ( -1.915 -1.106 2.426) 3.283 10.794 ( -3.579 -2.067 -0.038) 4.133 11.822 ( -2.697 -1.557 -1.343) 3.392 13.900 ( 0.622 0.359 0.087) 0.723 15.577 ( 0.821 0.474 1.303) 1.611 16.354 ( -0.060 -0.035 -1.462) 1.464 18.947 ( 0.140 0.081 0.002) 0.161 19.262 ( 0.419 0.242 -0.090) 0.492 39.055 ( 0.398 0.230 0.018) 0.460 61.527 ( -4.538 -2.620 -0.059) 5.241 ======================= Grid point 755 (128/146) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 12.892 22.330 0.000) 25.784 1.675 ( 20.177 34.947 0.000) 40.353 2.453 ( -2.604 -4.510 0.000) 5.208 2.894 ( 3.998 6.925 0.000) 7.997 3.740 ( 14.317 24.797 0.000) 28.633 4.592 ( 2.707 4.689 0.000) 5.414 5.822 ( 0.293 0.508 0.000) 0.586 5.952 ( 3.466 6.004 0.000) 6.932 6.555 ( 2.001 3.466 0.000) 4.002 7.018 ( 11.659 20.195 0.000) 23.319 8.500 ( -19.090 -33.064 0.000) 38.179 12.035 ( -3.332 -5.771 0.000) 6.664 12.411 ( 1.449 2.509 0.000) 2.897 13.229 ( -15.616 -27.048 -0.000) 31.232 13.766 ( -0.633 -1.096 0.000) 1.266 14.297 ( 17.668 30.602 0.000) 35.336 16.179 ( -3.360 -5.819 0.000) 6.719 18.879 ( 0.313 0.543 0.000) 0.627 18.970 ( 2.147 3.719 0.000) 4.294 38.974 ( -1.278 -2.213 0.000) 2.556 65.227 ( -26.627 -46.120 0.000) 53.254 ======================= Grid point 757 (129/146) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 13.967 21.422 -1.618) 25.624 2.381 ( 17.136 19.460 16.522) 30.746 2.425 ( 8.724 6.877 -18.692) 21.744 3.076 ( 6.857 10.106 0.749) 12.236 4.287 ( 19.911 22.050 -0.598) 29.715 4.732 ( 6.634 7.276 2.566) 10.175 5.838 ( 0.729 0.955 0.729) 1.405 6.091 ( 5.139 5.722 0.414) 7.702 6.637 ( 2.532 4.395 -1.038) 5.177 7.427 ( 12.960 13.928 0.472) 19.031 7.814 ( -22.590 -26.252 0.462) 34.636 11.875 ( -7.063 -7.801 0.777) 10.552 12.394 ( -4.017 -3.132 -6.136) 7.974 12.590 ( -22.037 -27.261 7.729) 35.896 13.757 ( 1.057 -1.424 -0.531) 1.851 14.898 ( 16.439 23.688 4.230) 29.142 16.108 ( 0.214 -1.863 -5.766) 6.063 18.893 ( 0.484 0.755 0.025) 0.897 19.047 ( 2.683 2.893 -0.153) 3.948 38.943 ( -0.413 -0.527 0.007) 0.669 64.210 ( -35.689 -41.155 -0.023) 54.474 ======================= Grid point 759 (130/146) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 11.765 20.097 -1.691) 23.348 2.478 ( 3.716 4.933 -2.576) 6.692 3.050 ( 23.585 17.187 -2.650) 29.303 3.330 ( 8.652 12.726 0.802) 15.409 4.835 ( 17.930 16.961 -5.016) 25.185 4.984 ( 13.189 10.169 9.557) 19.201 5.868 ( 1.397 1.430 0.839) 2.169 6.231 ( 4.661 4.309 1.026) 6.430 6.723 ( 1.805 4.668 -1.347) 5.183 7.187 ( -19.200 -18.881 2.259) 27.023 7.753 ( 9.175 6.777 -1.023) 11.452 11.629 ( -10.496 -10.588 0.915) 14.937 11.888 ( -23.524 -20.829 0.458) 31.423 12.315 ( -4.201 -6.144 2.019) 7.713 13.776 ( 1.823 0.133 -0.404) 1.871 15.296 ( 6.974 14.340 8.562) 18.099 16.148 ( 5.121 -0.470 -10.830) 11.989 18.910 ( 0.495 0.944 0.032) 1.067 19.119 ( 2.596 2.011 -0.337) 3.301 38.950 ( 0.936 0.703 0.020) 1.170 63.230 ( -32.864 -31.419 -0.081) 45.466 ======================= Grid point 761 (131/146) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 8.535 18.527 -1.230) 20.436 2.626 ( 5.489 7.604 -4.619) 10.454 3.528 ( 15.235 8.373 -0.150) 17.385 3.636 ( 10.049 14.969 -0.806) 18.047 5.217 ( 12.458 10.531 -3.030) 16.592 5.401 ( 18.106 11.484 8.971) 23.242 5.915 ( 1.934 1.793 0.613) 2.707 6.323 ( 1.632 1.877 -0.271) 2.502 6.767 ( -5.134 -4.646 2.950) 7.527 6.808 ( -3.201 -0.580 1.346) 3.520 7.893 ( 2.727 0.043 -3.804) 4.681 11.270 ( -14.115 -16.269 3.284) 21.787 11.392 ( -15.332 -9.052 1.145) 17.842 12.161 ( -5.733 -6.909 -1.132) 9.049 13.821 ( 1.890 2.237 -0.032) 2.928 15.469 ( 1.345 7.866 7.980) 11.285 16.243 ( 5.679 -1.281 -9.844) 11.437 18.928 ( 0.355 1.080 0.026) 1.137 19.178 ( 2.271 1.197 -0.396) 2.597 38.982 ( 1.598 0.936 0.036) 1.852 62.450 ( -25.315 -21.512 -0.141) 33.221 ======================= Grid point 763 (132/146) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 4.275 17.081 -0.188) 17.609 2.804 ( 5.286 7.840 -5.090) 10.739 3.793 ( 8.678 4.461 1.106) 9.820 3.912 ( 4.821 11.600 -0.704) 12.581 5.510 ( 10.289 6.928 -1.258) 12.468 5.790 ( 15.085 7.675 7.154) 18.375 5.968 ( 1.951 1.882 0.363) 2.735 6.331 ( -0.533 0.618 -3.310) 3.409 6.676 ( 1.709 -2.383 8.437) 8.932 6.839 ( -0.413 4.266 -0.291) 4.296 7.859 ( -3.073 -4.976 -6.888) 9.036 10.929 ( -8.511 -9.936 5.092) 14.039 11.080 ( -11.700 -6.783 0.302) 13.528 11.985 ( -5.749 -7.285 -2.512) 9.614 13.880 ( 1.025 3.977 0.201) 4.112 15.539 ( 0.376 4.081 5.150) 6.581 16.304 ( 3.494 -2.551 -6.179) 7.543 18.943 ( 0.098 1.137 0.015) 1.141 19.222 ( 1.776 0.448 -0.312) 1.858 39.018 ( 1.509 0.482 0.044) 1.585 61.909 ( -16.681 -12.965 -0.154) 21.128 ======================= Grid point 765 (133/146) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -1.766 15.705 0.651) 15.817 2.952 ( 3.547 5.348 -3.828) 7.472 3.920 ( 3.223 0.178 0.949) 3.365 4.054 ( -0.502 10.210 -0.070) 10.223 5.698 ( 5.365 2.765 -0.499) 6.056 6.004 ( 1.795 0.742 0.273) 1.961 6.099 ( 11.426 4.921 5.447) 13.581 6.345 ( 0.607 0.281 -3.561) 3.623 6.702 ( 2.108 -1.339 5.673) 6.198 6.873 ( -1.112 5.025 0.711) 5.196 7.724 ( -3.881 -6.916 -6.537) 10.277 10.768 ( -2.589 -3.850 3.899) 6.061 10.857 ( -6.932 -4.085 0.101) 8.047 11.832 ( -3.145 -6.429 -2.177) 7.481 13.930 ( -0.624 4.724 0.181) 4.768 15.574 ( 0.364 1.748 2.466) 3.045 16.321 ( 2.019 -3.093 -2.829) 4.653 18.954 ( -0.225 1.099 0.006) 1.122 19.248 ( 1.148 -0.204 -0.162) 1.177 39.042 ( 1.026 -0.159 0.031) 1.039 61.597 ( -8.165 -6.034 -0.100) 10.153 ======================= Grid point 767 (134/146) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -7.452 12.907 -0.000) 14.904 3.014 ( -1.266 2.193 0.000) 2.533 3.941 ( 0.437 -0.757 -0.000) 0.874 4.103 ( -4.431 7.675 0.000) 8.862 5.757 ( 0.261 -0.452 0.000) 0.522 6.022 ( 0.046 -0.079 0.000) 0.092 6.271 ( 1.194 -2.069 -0.000) 2.389 6.323 ( 0.687 -1.190 0.000) 1.374 6.712 ( 0.657 -1.138 0.000) 1.314 6.892 ( -3.084 5.342 0.000) 6.168 7.643 ( 2.537 -4.394 -0.000) 5.074 10.733 ( 0.431 -0.747 0.000) 0.863 10.771 ( 0.148 -0.257 0.000) 0.297 11.768 ( 2.165 -3.750 0.000) 4.330 13.949 ( -2.473 4.283 0.000) 4.945 15.586 ( -0.305 0.529 0.000) 0.610 16.322 ( 1.779 -3.081 -0.000) 3.558 18.957 ( -0.556 0.963 0.000) 1.112 19.257 ( 0.418 -0.725 0.000) 0.837 39.050 ( 0.387 -0.670 0.000) 0.773 61.496 ( 0.288 -0.498 0.000) 0.575 ======================= Grid point 789 (135/146) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 12.813 22.192 0.000) 25.625 2.475 ( 3.316 5.743 0.000) 6.632 2.911 ( 14.222 24.633 0.000) 28.444 3.325 ( 8.193 14.192 0.000) 16.387 4.757 ( 13.561 23.489 -0.000) 27.123 4.920 ( 6.507 11.270 0.000) 13.014 5.864 ( 0.939 1.626 0.000) 1.877 6.211 ( 3.349 5.801 0.000) 6.699 6.736 ( 2.896 5.016 0.000) 5.792 7.263 ( -14.318 -24.799 0.000) 28.635 7.700 ( 5.908 10.234 0.000) 11.817 11.669 ( -7.532 -13.046 0.000) 15.065 11.998 ( -16.232 -28.115 0.000) 32.464 12.313 ( -3.366 -5.829 -0.000) 6.731 13.755 ( 0.765 1.324 0.000) 1.529 15.323 ( 9.720 16.836 0.000) 19.440 16.089 ( 0.138 0.239 0.000) 0.275 18.911 ( 0.608 1.053 0.000) 1.215 19.105 ( 1.577 2.731 0.000) 3.154 38.945 ( 0.423 0.733 0.000) 0.846 63.364 ( -23.498 -40.700 0.000) 46.996 ======================= Grid point 791 (136/146) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 9.090 18.726 -1.147) 20.847 2.649 ( 5.386 13.936 -0.640) 14.954 3.357 ( 14.285 12.874 -0.907) 19.252 3.642 ( 9.257 17.535 -0.247) 19.830 5.157 ( 8.180 14.019 -5.026) 16.991 5.230 ( 15.381 14.056 7.567) 22.168 5.904 ( 1.505 2.079 0.288) 2.583 6.313 ( 2.482 3.507 0.106) 4.298 6.818 ( -4.455 -2.968 1.289) 5.506 6.841 ( -4.505 -6.979 0.050) 8.307 7.846 ( 3.090 2.075 -1.248) 3.925 11.324 ( -12.383 -18.886 1.173) 22.614 11.526 ( -12.632 -14.327 0.417) 19.105 12.173 ( -4.630 -7.983 -0.209) 9.231 13.808 ( 2.512 3.265 -0.021) 4.120 15.554 ( 1.358 10.321 4.909) 11.509 16.124 ( 4.400 -1.645 -5.754) 7.428 18.934 ( 0.532 1.371 0.014) 1.471 19.156 ( 1.675 1.597 -0.165) 2.321 38.969 ( 1.050 1.085 0.014) 1.509 62.612 ( -21.510 -28.662 -0.053) 35.836 ======================= Grid point 793 (137/146) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 6.856 10.979 -2.437) 13.171 2.925 ( 2.328 23.913 0.221) 24.027 3.664 ( 10.862 4.808 -0.511) 11.890 3.969 ( 6.510 17.506 -1.082) 18.709 5.423 ( 8.459 9.572 -1.592) 12.873 5.610 ( 14.223 8.771 5.778) 17.681 5.956 ( 1.808 2.196 0.308) 2.861 6.352 ( -0.572 1.037 -2.706) 2.954 6.629 ( -0.782 -4.777 6.436) 8.053 6.891 ( -0.003 4.624 -0.663) 4.671 7.846 ( -1.434 -4.619 -3.979) 6.263 10.961 ( -8.668 -13.202 3.052) 16.086 11.202 ( -11.201 -9.848 0.226) 14.916 11.995 ( -5.350 -9.413 -1.355) 10.911 13.900 ( 2.508 5.537 0.179) 6.081 15.615 ( -2.653 6.090 5.062) 8.351 16.187 ( 5.362 -3.892 -5.903) 8.874 18.956 ( 0.218 1.675 0.017) 1.690 19.195 ( 1.608 0.493 -0.218) 1.696 38.998 ( 1.225 0.566 0.027) 1.350 62.045 ( -16.182 -18.021 -0.097) 24.220 ======================= Grid point 795 (138/146) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 4.805 8.394 -2.568) 10.007 3.164 ( -3.495 24.164 1.257) 24.448 3.845 ( 6.367 1.402 -0.480) 6.537 4.196 ( 0.232 15.650 -0.966) 15.682 5.628 ( 6.293 4.572 -0.760) 7.816 5.902 ( 11.657 3.071 4.654) 12.922 6.012 ( 2.598 2.440 0.846) 3.664 6.345 ( -0.499 -0.105 -4.200) 4.231 6.648 ( 3.358 0.451 7.730) 8.440 6.934 ( -0.034 4.676 0.004) 4.677 7.717 ( -4.669 -8.798 -6.151) 11.706 10.769 ( -2.936 -5.332 3.619) 7.082 10.941 ( -8.479 -6.893 0.140) 10.928 11.809 ( -4.076 -10.078 -1.952) 11.045 13.995 ( 0.650 7.142 0.250) 7.176 15.615 ( -2.315 3.255 3.069) 5.038 16.223 ( 4.077 -5.166 -3.545) 7.475 18.974 ( -0.256 1.869 0.012) 1.886 19.221 ( 1.398 -0.462 -0.162) 1.481 39.020 ( 1.081 -0.250 0.028) 1.110 61.679 ( -9.801 -9.564 -0.093) 13.694 ======================= Grid point 797 (139/146) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 0.425 6.017 -1.285) 6.167 3.282 ( -8.496 20.157 0.991) 21.897 3.924 ( 1.399 1.325 -0.321) 1.954 4.300 ( -5.012 13.607 -0.343) 14.504 5.731 ( 2.604 0.531 -0.207) 2.665 6.010 ( 1.545 -0.371 0.145) 1.596 6.157 ( 8.847 0.639 3.690) 9.607 6.312 ( -1.437 -3.778 -3.252) 5.188 6.705 ( 0.793 2.035 3.114) 3.804 6.993 ( -0.462 6.459 0.991) 6.551 7.553 ( -1.270 -9.672 -3.883) 10.500 10.723 ( 0.005 -0.329 1.746) 1.777 10.783 ( -3.293 -3.219 0.047) 4.605 11.676 ( 0.716 -8.840 -1.033) 8.929 14.055 ( -2.329 7.240 0.112) 7.606 15.608 ( -1.240 1.794 1.010) 2.403 16.232 ( 3.321 -5.537 -1.144) 6.557 18.984 ( -0.778 1.858 0.004) 2.014 19.235 ( 1.032 -1.140 -0.057) 1.539 39.031 ( 0.800 -0.879 0.012) 1.188 61.502 ( -3.038 -3.334 -0.038) 4.511 ======================= Grid point 821 (140/146) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 6.360 11.015 0.000) 12.719 3.056 ( 13.052 22.606 0.000) 26.104 3.570 ( 4.794 8.304 0.000) 9.588 4.005 ( 10.119 17.527 0.000) 20.238 5.408 ( 6.390 11.067 -0.000) 12.779 5.512 ( 7.462 12.925 0.000) 14.925 5.951 ( 1.414 2.449 0.000) 2.828 6.364 ( 0.710 1.229 -0.000) 1.420 6.612 ( -3.352 -5.805 0.000) 6.703 6.918 ( 1.972 3.416 0.000) 3.945 7.832 ( -1.949 -3.377 0.000) 3.899 10.970 ( -8.360 -14.479 0.000) 16.719 11.254 ( -7.601 -13.165 0.000) 15.202 11.993 ( -5.652 -9.790 0.000) 11.304 13.905 ( 3.478 6.024 0.000) 6.956 15.692 ( 1.877 3.251 0.000) 3.754 16.098 ( -0.314 -0.543 0.000) 0.627 18.964 ( 0.893 1.546 0.000) 1.786 19.182 ( 0.592 1.025 0.000) 1.183 38.990 ( 0.531 0.919 0.000) 1.061 62.097 ( -12.618 -21.855 0.000) 25.236 ======================= Grid point 823 (141/146) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( 5.492 9.884 -1.180) 11.369 3.455 ( 1.204 26.174 3.142) 26.389 3.722 ( 9.048 1.563 -2.643) 9.555 4.319 ( 5.399 16.507 -0.794) 17.386 5.595 ( 4.011 7.159 -0.805) 8.245 5.743 ( 9.119 4.238 2.794) 10.437 6.000 ( 1.594 2.200 0.189) 2.723 6.354 ( -1.318 -1.556 -2.377) 3.132 6.605 ( 3.189 2.968 4.285) 6.111 6.966 ( 0.511 2.521 -0.406) 2.605 7.713 ( -4.684 -8.280 -2.440) 9.821 10.766 ( -3.160 -5.655 1.499) 6.650 11.000 ( -7.579 -9.848 0.041) 12.426 11.783 ( -5.705 -11.540 -0.772) 12.896 14.037 ( 3.213 7.683 0.130) 8.328 15.705 ( -2.978 2.761 2.066) 4.557 16.100 ( 2.953 -4.414 -2.302) 5.788 18.994 ( 0.435 2.032 0.009) 2.078 19.197 ( 0.714 -0.266 -0.071) 0.765 39.004 ( 0.532 0.016 0.011) 0.533 61.734 ( -8.984 -12.565 -0.038) 15.447 ======================= Grid point 825 (142/146) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( 2.635 8.780 -1.457) 9.282 3.578 ( -5.155 10.315 3.679) 12.104 3.948 ( 4.205 14.270 -2.578) 15.099 4.514 ( -1.485 15.057 -1.019) 15.164 5.694 ( 2.304 1.950 -0.275) 3.031 5.911 ( 8.109 -2.132 2.046) 8.630 6.057 ( 3.041 1.765 1.177) 3.708 6.295 ( -1.720 -4.679 -2.527) 5.589 6.722 ( 2.483 6.579 4.527) 8.363 7.016 ( 3.011 3.331 -0.016) 4.490 7.515 ( -6.089 -10.812 -3.904) 13.008 10.726 ( 0.116 0.955 1.633) 1.896 10.811 ( -4.529 -5.414 0.216) 7.061 11.580 ( -2.615 -12.443 -1.093) 12.762 14.153 ( 0.445 7.959 0.141) 7.973 15.673 ( -3.261 2.757 1.379) 4.487 16.104 ( 3.773 -6.468 -1.539) 7.644 19.018 ( -0.393 2.391 0.009) 2.423 19.203 ( 0.930 -1.347 -0.056) 1.638 39.010 ( 0.563 -0.719 0.011) 0.913 61.525 ( -4.479 -5.704 -0.035) 7.253 ======================= Grid point 827 (143/146) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( -3.507 6.074 0.000) 7.014 3.574 ( -3.297 5.711 0.000) 6.594 4.066 ( -8.306 14.386 0.000) 16.612 4.576 ( -7.381 12.785 0.000) 14.763 5.723 ( 0.664 -1.151 0.000) 1.329 5.968 ( 2.801 -4.851 0.000) 5.601 6.123 ( 1.808 -3.131 0.000) 3.616 6.230 ( 1.760 -3.049 -0.000) 3.521 6.777 ( -2.705 4.686 0.000) 5.410 7.107 ( -2.053 3.556 0.000) 4.106 7.360 ( 4.701 -8.142 -0.000) 9.401 10.727 ( 1.172 -2.030 0.000) 2.344 10.758 ( -1.927 3.338 0.000) 3.854 11.484 ( 5.624 -9.741 0.000) 11.248 14.199 ( -3.694 6.398 0.000) 7.388 15.657 ( -1.896 3.284 0.000) 3.792 16.104 ( 4.021 -6.965 0.000) 8.043 19.027 ( -1.306 2.263 0.000) 2.613 19.204 ( 1.042 -1.804 0.000) 2.083 39.011 ( 0.576 -0.998 0.000) 1.153 61.457 ( 0.738 -1.278 0.000) 1.476 ======================= Grid point 855 (144/146) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( 5.216 9.035 0.000) 10.433 3.661 ( -1.500 -2.598 0.000) 3.000 4.010 ( 13.177 22.823 -0.000) 26.354 4.611 ( 6.776 11.737 0.000) 13.553 5.703 ( 1.766 3.059 0.000) 3.532 5.789 ( 0.605 1.048 0.000) 1.210 6.044 ( 1.202 2.082 -0.000) 2.404 6.285 ( -2.732 -4.731 -0.000) 5.463 6.738 ( 5.152 8.924 0.000) 10.304 6.997 ( 0.607 1.052 0.000) 1.215 7.520 ( -6.125 -10.608 0.000) 12.249 10.731 ( 0.787 1.363 0.000) 1.574 10.824 ( -3.772 -6.533 0.000) 7.544 11.537 ( -7.163 -12.406 0.000) 14.325 14.190 ( 3.970 6.877 0.000) 7.941 15.735 ( 0.306 0.531 0.000) 0.613 16.019 ( -1.974 -3.418 0.000) 3.947 19.036 ( 1.147 1.987 0.000) 2.295 19.185 ( -0.485 -0.839 0.000) 0.969 39.001 ( -0.167 -0.290 0.000) 0.335 61.536 ( -4.080 -7.066 0.000) 8.159 ======================= Grid point 857 (145/146) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 1.074 8.631 -0.456) 8.710 3.587 ( -1.176 -4.720 0.751) 4.922 4.368 ( -0.076 20.885 -0.192) 20.886 4.775 ( -0.895 9.906 -0.503) 9.959 5.710 ( -1.215 -0.069 0.113) 1.222 5.815 ( 5.261 -6.975 0.412) 8.746 6.086 ( 1.482 1.300 0.404) 2.013 6.191 ( -1.568 -4.669 -0.632) 4.965 6.886 ( -1.281 9.127 1.326) 9.312 7.067 ( 7.862 1.702 -0.086) 8.044 7.294 ( -6.759 -10.830 -1.200) 12.822 10.697 ( -1.046 -3.350 0.001) 3.510 10.840 ( 0.559 7.814 0.455) 7.847 11.314 ( -1.261 -13.529 -0.337) 13.592 14.293 ( 0.175 5.278 0.025) 5.281 15.738 ( -2.268 3.963 0.347) 4.579 15.968 ( 2.315 -6.775 -0.370) 7.169 19.069 ( -0.298 2.620 0.004) 2.636 19.168 ( 0.437 -2.065 -0.010) 2.111 38.995 ( 0.154 -0.598 0.002) 0.617 61.443 ( -1.138 -2.502 -0.005) 2.748 ======================= Grid point 887 (146/146) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.458 ( -3.384 -6.767 0.000) 7.566 3.458 ( 3.384 6.767 0.000) 7.566 4.615 ( -0.000 -0.000 -0.000) 0.000 4.881 ( -0.000 -0.000 0.000) 0.000 5.710 ( -0.518 -1.036 0.000) 1.158 5.710 ( 0.518 1.036 0.000) 1.158 6.121 ( -1.074 -2.147 0.000) 2.401 6.121 ( 1.074 2.147 0.000) 2.401 7.066 ( -0.000 -0.000 0.000) 0.000 7.091 ( -2.296 -4.592 0.000) 5.134 7.091 ( 2.296 4.592 0.000) 5.134 10.661 ( -0.000 -0.000 0.000) 0.000 11.049 ( -5.484 -10.968 0.000) 12.262 11.049 ( 5.484 10.968 0.000) 12.262 14.349 ( -0.000 -0.000 0.000) 0.000 15.838 ( -2.620 -5.240 0.000) 5.858 15.838 ( 2.620 5.240 0.000) 5.858 19.121 ( -1.122 -2.245 0.000) 2.510 19.121 ( 1.122 2.245 0.000) 2.510 38.989 ( -0.000 -0.000 0.000) 0.000 61.419 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/28350 10.0 583.482 583.482 131.776 -0.000 -0.000 0.000 3/28350 20.0 500.413 500.413 152.669 0.000 -0.000 0.000 3/28350 30.0 344.128 344.128 128.615 0.000 -0.000 0.000 3/28350 40.0 216.310 216.310 87.724 0.000 -0.000 0.000 3/28350 50.0 139.669 139.669 58.805 0.000 -0.000 0.000 3/28350 60.0 97.854 97.854 41.996 0.000 -0.000 0.000 3/28350 70.0 73.932 73.932 32.063 0.000 -0.000 0.000 3/28350 80.0 59.076 59.076 25.773 0.000 -0.000 0.000 3/28350 90.0 49.122 49.122 21.507 0.000 -0.000 0.000 3/28350 100.0 42.042 42.042 18.443 0.000 -0.000 0.000 3/28350 110.0 36.801 36.801 16.144 0.000 -0.000 0.000 3/28350 120.0 32.880 32.880 14.359 0.000 -0.000 0.000 3/28350 130.0 30.076 30.076 12.939 0.000 -0.000 0.000 3/28350 140.0 28.427 28.427 11.788 0.000 -0.000 0.000 3/28350 150.0 28.161 28.161 10.849 0.000 -0.000 0.000 3/28350 160.0 29.665 29.665 10.083 0.000 -0.000 0.000 3/28350 170.0 33.438 33.438 9.468 0.000 -0.000 0.000 3/28350 180.0 40.048 40.048 8.989 0.000 -0.000 0.000 3/28350 190.0 50.077 50.077 8.639 0.000 -0.000 0.000 3/28350 200.0 64.082 64.082 8.414 0.000 -0.000 0.000 3/28350 210.0 82.556 82.556 8.311 0.000 -0.000 0.000 3/28350 220.0 105.902 105.902 8.329 0.000 -0.000 0.000 3/28350 230.0 134.415 134.415 8.465 0.000 -0.000 0.000 3/28350 240.0 168.277 168.277 8.718 0.000 -0.000 0.000 3/28350 250.0 207.558 207.558 9.085 0.000 -0.000 0.000 3/28350 260.0 252.222 252.222 9.561 0.000 -0.000 0.000 3/28350 270.0 302.139 302.139 10.142 0.000 -0.000 0.000 3/28350 280.0 357.100 357.100 10.822 0.000 -0.000 0.000 3/28350 290.0 416.827 416.827 11.593 0.000 -0.000 0.000 3/28350 300.0 480.996 480.996 12.450 0.000 -0.000 0.000 3/28350 310.0 549.241 549.241 13.385 0.000 -0.000 0.000 3/28350 320.0 621.174 621.174 14.391 0.000 -0.000 0.000 3/28350 330.0 696.395 696.395 15.459 0.000 -0.000 0.000 3/28350 340.0 774.498 774.498 16.582 0.000 -0.000 0.000 3/28350 350.0 855.083 855.083 17.754 0.000 -0.000 0.000 3/28350 360.0 937.758 937.758 18.966 0.000 -0.000 0.000 3/28350 370.0 1022.150 1022.150 20.213 0.000 -0.000 0.000 3/28350 380.0 1107.901 1107.901 21.488 0.000 -0.000 0.000 3/28350 390.0 1194.679 1194.679 22.786 0.000 -0.000 0.000 3/28350 400.0 1282.171 1282.171 24.100 0.000 -0.000 0.000 3/28350 410.0 1370.091 1370.091 25.426 0.000 -0.000 0.000 3/28350 420.0 1458.176 1458.176 26.759 0.000 -0.000 0.000 3/28350 430.0 1546.186 1546.186 28.095 0.000 -0.000 0.000 3/28350 440.0 1633.906 1633.906 29.430 0.000 -0.000 0.000 3/28350 450.0 1721.144 1721.144 30.761 0.000 -0.000 0.000 3/28350 460.0 1807.727 1807.727 32.085 0.000 -0.000 0.000 3/28350 470.0 1893.504 1893.504 33.400 0.000 -0.000 0.000 3/28350 480.0 1978.343 1978.343 34.702 0.000 -0.000 0.000 3/28350 490.0 2062.129 2062.129 35.989 0.000 -0.000 0.000 3/28350 500.0 2144.762 2144.762 37.261 0.000 -0.000 0.000 3/28350 510.0 2226.158 2226.158 38.516 0.000 -0.000 0.000 3/28350 520.0 2306.248 2306.248 39.751 0.000 -0.000 0.000 3/28350 530.0 2384.971 2384.971 40.967 0.000 -0.000 0.000 3/28350 540.0 2462.282 2462.282 42.162 0.000 -0.000 0.000 3/28350 550.0 2538.143 2538.143 43.336 0.000 -0.000 0.000 3/28350 560.0 2612.525 2612.525 44.488 0.000 -0.000 0.000 3/28350 570.0 2685.409 2685.409 45.617 0.000 -0.000 0.000 3/28350 580.0 2756.781 2756.781 46.724 0.000 -0.000 0.000 3/28350 590.0 2826.635 2826.635 47.807 0.000 -0.000 0.000 3/28350 600.0 2894.969 2894.969 48.868 0.000 -0.000 0.000 3/28350 610.0 2961.787 2961.787 49.905 0.000 -0.000 0.000 3/28350 620.0 3027.097 3027.097 50.920 0.000 -0.000 0.000 3/28350 630.0 3090.910 3090.910 51.912 0.000 -0.000 0.000 3/28350 640.0 3153.242 3153.242 52.881 0.000 -0.000 0.000 3/28350 650.0 3214.109 3214.109 53.827 0.000 -0.000 0.000 3/28350 660.0 3273.532 3273.532 54.752 0.000 -0.000 0.000 3/28350 670.0 3331.534 3331.534 55.654 0.000 -0.000 0.000 3/28350 680.0 3388.136 3388.136 56.535 0.000 -0.000 0.000 3/28350 690.0 3443.365 3443.365 57.395 0.000 -0.000 0.000 3/28350 700.0 3497.246 3497.246 58.234 0.000 -0.000 0.000 3/28350 710.0 3549.806 3549.806 59.052 0.000 -0.000 0.000 3/28350 720.0 3601.072 3601.072 59.851 0.000 -0.000 0.000 3/28350 730.0 3651.074 3651.074 60.629 0.000 -0.000 0.000 3/28350 740.0 3699.838 3699.838 61.389 0.000 -0.000 0.000 3/28350 750.0 3747.394 3747.394 62.130 0.000 -0.000 0.000 3/28350 760.0 3793.770 3793.770 62.852 0.000 -0.000 0.000 3/28350 770.0 3838.994 3838.994 63.557 0.000 -0.000 0.000 3/28350 780.0 3883.096 3883.096 64.244 0.000 -0.000 0.000 3/28350 790.0 3926.103 3926.103 64.914 0.000 -0.000 0.000 3/28350 800.0 3968.042 3968.042 65.568 0.000 -0.000 0.000 3/28350 810.0 4008.943 4008.943 66.205 0.000 -0.000 0.000 3/28350 820.0 4048.831 4048.831 66.826 0.000 -0.000 0.000 3/28350 830.0 4087.733 4087.733 67.432 0.000 -0.000 0.000 3/28350 840.0 4125.676 4125.676 68.023 0.000 -0.000 0.000 3/28350 850.0 4162.686 4162.686 68.600 0.000 -0.000 0.000 3/28350 860.0 4198.787 4198.787 69.162 0.000 -0.000 0.000 3/28350 870.0 4234.005 4234.005 69.711 0.000 -0.000 0.000 3/28350 880.0 4268.363 4268.363 70.246 0.000 -0.000 0.000 3/28350 890.0 4301.885 4301.885 70.768 0.000 -0.000 0.000 3/28350 900.0 4334.595 4334.595 71.277 0.000 -0.000 0.000 3/28350 910.0 4366.514 4366.514 71.774 0.000 -0.000 0.000 3/28350 920.0 4397.665 4397.665 72.259 0.000 -0.000 0.000 3/28350 930.0 4428.069 4428.069 72.733 0.000 -0.000 0.000 3/28350 940.0 4457.746 4457.746 73.194 0.000 -0.000 0.000 3/28350 950.0 4486.717 4486.717 73.645 0.000 -0.000 0.000 3/28350 960.0 4515.002 4515.002 74.085 0.000 -0.000 0.000 3/28350 970.0 4542.620 4542.620 74.515 0.000 -0.000 0.000 3/28350 980.0 4569.589 4569.589 74.935 0.000 -0.000 0.000 3/28350 990.0 4595.927 4595.927 75.344 0.000 -0.000 0.000 3/28350 1000.0 4621.652 4621.652 75.744 0.000 -0.000 0.000 3/28350 Thermal conductivity related properties were written into "kappa-m15156.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:22:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|