----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:22:19]------------------------- 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: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.861484320524553 0.000000000000000 0.000000000000000 b -3.430742160262277 5.942219729242871 0.000000000000000 c 0.000000000000000 0.000000000000000 3.817746840000000 Atomic positions (fractional): *1 F 0.00000000000000 0.21895371911808 0.50000000000000 18.998 2 F 0.78104628088192 0.78104628088192 0.50000000000000 18.998 3 F 0.21895371911808 0.00000000000000 0.50000000000000 18.998 *4 F 0.66739937964156 0.00000000000000 0.00000000000000 18.998 5 F 0.33260062035845 0.33260062035845 0.00000000000000 18.998 6 F 0.00000000000000 0.66739937964156 0.00000000000000 18.998 *7 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 8 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.861484320524553 0.000000000000000 0.000000000000000 b -3.430742160262277 5.942219729242871 0.000000000000000 c 0.000000000000000 0.000000000000000 3.817746840000000 Atomic positions (fractional): *1 F 0.00000000000000 0.21895371911808 0.50000000000000 18.998 > 1 2 F 0.78104628088192 0.78104628088192 0.50000000000000 18.998 > 2 3 F 0.21895371911808 0.00000000000000 0.50000000000000 18.998 > 3 *4 F 0.66739937964156 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.33260062035845 0.33260062035845 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.66739937964156 0.00000000000000 18.998 > 6 *7 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 7 8 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 8 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.722968641049105 0.000000000000000 0.000000000000000 b -6.861484320524554 11.884439458485742 0.000000000000000 c 0.000000000000000 0.000000000000000 15.270987359999999 Atomic positions (fractional): *1 F 0.00000000000000 0.10947685955904 0.12500000000000 18.998 > 1 2 F 0.50000000000000 0.10947685955904 0.12500000000000 18.998 > 1 3 F 0.00000000000000 0.60947685955904 0.12500000000000 18.998 > 1 4 F 0.50000000000000 0.60947685955904 0.12500000000000 18.998 > 1 5 F 0.00000000000000 0.10947685955904 0.37500000000000 18.998 > 1 6 F 0.50000000000000 0.10947685955904 0.37500000000000 18.998 > 1 7 F 0.00000000000000 0.60947685955904 0.37500000000000 18.998 > 1 8 F 0.50000000000000 0.60947685955904 0.37500000000000 18.998 > 1 9 F 0.00000000000000 0.10947685955904 0.62500000000000 18.998 > 1 10 F 0.50000000000000 0.10947685955904 0.62500000000000 18.998 > 1 11 F 0.00000000000000 0.60947685955904 0.62500000000000 18.998 > 1 12 F 0.50000000000000 0.60947685955904 0.62500000000000 18.998 > 1 13 F 0.00000000000000 0.10947685955904 0.87500000000000 18.998 > 1 14 F 0.50000000000000 0.10947685955904 0.87500000000000 18.998 > 1 15 F 0.00000000000000 0.60947685955904 0.87500000000000 18.998 > 1 16 F 0.50000000000000 0.60947685955904 0.87500000000000 18.998 > 1 17 F 0.39052314044096 0.39052314044096 0.12500000000000 18.998 > 2 18 F 0.89052314044096 0.39052314044096 0.12500000000000 18.998 > 2 19 F 0.39052314044096 0.89052314044096 0.12500000000000 18.998 > 2 20 F 0.89052314044096 0.89052314044096 0.12500000000000 18.998 > 2 21 F 0.39052314044096 0.39052314044096 0.37500000000000 18.998 > 2 22 F 0.89052314044096 0.39052314044096 0.37500000000000 18.998 > 2 23 F 0.39052314044096 0.89052314044096 0.37500000000000 18.998 > 2 24 F 0.89052314044096 0.89052314044096 0.37500000000000 18.998 > 2 25 F 0.39052314044096 0.39052314044096 0.62500000000000 18.998 > 2 26 F 0.89052314044096 0.39052314044096 0.62500000000000 18.998 > 2 27 F 0.39052314044096 0.89052314044096 0.62500000000000 18.998 > 2 28 F 0.89052314044096 0.89052314044096 0.62500000000000 18.998 > 2 29 F 0.39052314044096 0.39052314044096 0.87500000000000 18.998 > 2 30 F 0.89052314044096 0.39052314044096 0.87500000000000 18.998 > 2 31 F 0.39052314044096 0.89052314044096 0.87500000000000 18.998 > 2 32 F 0.89052314044096 0.89052314044096 0.87500000000000 18.998 > 2 33 F 0.10947685955904 0.00000000000000 0.12500000000000 18.998 > 3 34 F 0.60947685955904 0.00000000000000 0.12500000000000 18.998 > 3 35 F 0.10947685955904 0.50000000000000 0.12500000000000 18.998 > 3 36 F 0.60947685955904 0.50000000000000 0.12500000000000 18.998 > 3 37 F 0.10947685955904 0.00000000000000 0.37500000000000 18.998 > 3 38 F 0.60947685955904 0.00000000000000 0.37500000000000 18.998 > 3 39 F 0.10947685955904 0.50000000000000 0.37500000000000 18.998 > 3 40 F 0.60947685955904 0.50000000000000 0.37500000000000 18.998 > 3 41 F 0.10947685955904 0.00000000000000 0.62500000000000 18.998 > 3 42 F 0.60947685955904 0.00000000000000 0.62500000000000 18.998 > 3 43 F 0.10947685955904 0.50000000000000 0.62500000000000 18.998 > 3 44 F 0.60947685955904 0.50000000000000 0.62500000000000 18.998 > 3 45 F 0.10947685955904 0.00000000000000 0.87500000000000 18.998 > 3 46 F 0.60947685955904 0.00000000000000 0.87500000000000 18.998 > 3 47 F 0.10947685955904 0.50000000000000 0.87500000000000 18.998 > 3 48 F 0.60947685955904 0.50000000000000 0.87500000000000 18.998 > 3 *49 F 0.33369968982078 0.00000000000000 0.00000000000000 18.998 > 4 50 F 0.83369968982078 0.00000000000000 0.00000000000000 18.998 > 4 51 F 0.33369968982078 0.50000000000000 0.00000000000000 18.998 > 4 52 F 0.83369968982078 0.50000000000000 0.00000000000000 18.998 > 4 53 F 0.33369968982078 0.00000000000000 0.25000000000000 18.998 > 4 54 F 0.83369968982078 0.00000000000000 0.25000000000000 18.998 > 4 55 F 0.33369968982078 0.50000000000000 0.25000000000000 18.998 > 4 56 F 0.83369968982078 0.50000000000000 0.25000000000000 18.998 > 4 57 F 0.33369968982078 0.00000000000000 0.50000000000000 18.998 > 4 58 F 0.83369968982078 0.00000000000000 0.50000000000000 18.998 > 4 59 F 0.33369968982078 0.50000000000000 0.50000000000000 18.998 > 4 60 F 0.83369968982078 0.50000000000000 0.50000000000000 18.998 > 4 61 F 0.33369968982078 0.00000000000000 0.75000000000000 18.998 > 4 62 F 0.83369968982078 0.00000000000000 0.75000000000000 18.998 > 4 63 F 0.33369968982078 0.50000000000000 0.75000000000000 18.998 > 4 64 F 0.83369968982078 0.50000000000000 0.75000000000000 18.998 > 4 65 F 0.16630031017922 0.16630031017922 0.00000000000000 18.998 > 5 66 F 0.66630031017922 0.16630031017922 0.00000000000000 18.998 > 5 67 F 0.16630031017922 0.66630031017922 0.00000000000000 18.998 > 5 68 F 0.66630031017922 0.66630031017922 0.00000000000000 18.998 > 5 69 F 0.16630031017922 0.16630031017922 0.25000000000000 18.998 > 5 70 F 0.66630031017922 0.16630031017922 0.25000000000000 18.998 > 5 71 F 0.16630031017922 0.66630031017922 0.25000000000000 18.998 > 5 72 F 0.66630031017922 0.66630031017922 0.25000000000000 18.998 > 5 73 F 0.16630031017922 0.16630031017922 0.50000000000000 18.998 > 5 74 F 0.66630031017922 0.16630031017922 0.50000000000000 18.998 > 5 75 F 0.16630031017922 0.66630031017922 0.50000000000000 18.998 > 5 76 F 0.66630031017922 0.66630031017922 0.50000000000000 18.998 > 5 77 F 0.16630031017922 0.16630031017922 0.75000000000000 18.998 > 5 78 F 0.66630031017922 0.16630031017922 0.75000000000000 18.998 > 5 79 F 0.16630031017922 0.66630031017922 0.75000000000000 18.998 > 5 80 F 0.66630031017922 0.66630031017922 0.75000000000000 18.998 > 5 81 F 0.00000000000000 0.33369968982078 0.00000000000000 18.998 > 6 82 F 0.50000000000000 0.33369968982078 0.00000000000000 18.998 > 6 83 F 0.00000000000000 0.83369968982078 0.00000000000000 18.998 > 6 84 F 0.50000000000000 0.83369968982078 0.00000000000000 18.998 > 6 85 F 0.00000000000000 0.33369968982078 0.25000000000000 18.998 > 6 86 F 0.50000000000000 0.33369968982078 0.25000000000000 18.998 > 6 87 F 0.00000000000000 0.83369968982078 0.25000000000000 18.998 > 6 88 F 0.50000000000000 0.83369968982078 0.25000000000000 18.998 > 6 89 F 0.00000000000000 0.33369968982078 0.50000000000000 18.998 > 6 90 F 0.50000000000000 0.33369968982078 0.50000000000000 18.998 > 6 91 F 0.00000000000000 0.83369968982078 0.50000000000000 18.998 > 6 92 F 0.50000000000000 0.83369968982078 0.50000000000000 18.998 > 6 93 F 0.00000000000000 0.33369968982078 0.75000000000000 18.998 > 6 94 F 0.50000000000000 0.33369968982078 0.75000000000000 18.998 > 6 95 F 0.00000000000000 0.83369968982078 0.75000000000000 18.998 > 6 96 F 0.50000000000000 0.83369968982078 0.75000000000000 18.998 > 6 *97 Rb 0.16666666666667 0.33333333333333 0.12500000000000 85.468 > 7 98 Rb 0.66666666666667 0.33333333333333 0.12500000000000 85.468 > 7 99 Rb 0.16666666666667 0.83333333333333 0.12500000000000 85.468 > 7 100 Rb 0.66666666666667 0.83333333333333 0.12500000000000 85.468 > 7 101 Rb 0.16666666666667 0.33333333333333 0.37500000000000 85.468 > 7 102 Rb 0.66666666666667 0.33333333333333 0.37500000000000 85.468 > 7 103 Rb 0.16666666666667 0.83333333333333 0.37500000000000 85.468 > 7 104 Rb 0.66666666666667 0.83333333333333 0.37500000000000 85.468 > 7 105 Rb 0.16666666666667 0.33333333333333 0.62500000000000 85.468 > 7 106 Rb 0.66666666666667 0.33333333333333 0.62500000000000 85.468 > 7 107 Rb 0.16666666666667 0.83333333333333 0.62500000000000 85.468 > 7 108 Rb 0.66666666666667 0.83333333333333 0.62500000000000 85.468 > 7 109 Rb 0.16666666666667 0.33333333333333 0.87500000000000 85.468 > 7 110 Rb 0.66666666666667 0.33333333333333 0.87500000000000 85.468 > 7 111 Rb 0.16666666666667 0.83333333333333 0.87500000000000 85.468 > 7 112 Rb 0.66666666666667 0.83333333333333 0.87500000000000 85.468 > 7 113 Rb 0.33333333333333 0.16666666666667 0.12500000000000 85.468 > 8 114 Rb 0.83333333333333 0.16666666666667 0.12500000000000 85.468 > 8 115 Rb 0.33333333333333 0.66666666666667 0.12500000000000 85.468 > 8 116 Rb 0.83333333333333 0.66666666666667 0.12500000000000 85.468 > 8 117 Rb 0.33333333333333 0.16666666666667 0.37500000000000 85.468 > 8 118 Rb 0.83333333333333 0.16666666666667 0.37500000000000 85.468 > 8 119 Rb 0.33333333333333 0.66666666666667 0.37500000000000 85.468 > 8 120 Rb 0.83333333333333 0.66666666666667 0.37500000000000 85.468 > 8 121 Rb 0.33333333333333 0.16666666666667 0.62500000000000 85.468 > 8 122 Rb 0.83333333333333 0.16666666666667 0.62500000000000 85.468 > 8 123 Rb 0.33333333333333 0.66666666666667 0.62500000000000 85.468 > 8 124 Rb 0.83333333333333 0.66666666666667 0.62500000000000 85.468 > 8 125 Rb 0.33333333333333 0.16666666666667 0.87500000000000 85.468 > 8 126 Rb 0.83333333333333 0.16666666666667 0.87500000000000 85.468 > 8 127 Rb 0.33333333333333 0.66666666666667 0.87500000000000 85.468 > 8 128 Rb 0.83333333333333 0.66666666666667 0.87500000000000 85.468 > 8 *129 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 9 130 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 9 131 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 9 132 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 9 133 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 9 134 Th 0.50000000000000 0.00000000000000 0.25000000000000 232.038 > 9 135 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 9 136 Th 0.50000000000000 0.50000000000000 0.25000000000000 232.038 > 9 137 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 9 138 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 9 139 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 9 140 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 9 141 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 9 142 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 9 143 Th 0.00000000000000 0.50000000000000 0.75000000000000 232.038 > 9 144 Th 0.50000000000000 0.50000000000000 0.75000000000000 232.038 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3680152 0.0000000 0.0000000 0.0000000 2.3680152 0.0000000 0.0000000 0.0000000 2.4733718 -------------------------- Born effective charges -------------------------- 1 F -0.8907245 0.2373174 0.0000000 0.2373174 -1.1647550 0.0000000 0.0000000 0.0000000 -1.8032556 2 F -0.8907245 -0.2373174 0.0000000 -0.2373174 -1.1647550 0.0000000 0.0000000 0.0000000 -1.8032556 3 F -1.3017703 -0.0000000 0.0000000 0.0000000 -0.7537092 0.0000000 0.0000000 0.0000000 -1.8032556 4 F -1.8981713 -0.0000000 0.0000000 0.0000000 -0.8287609 0.0000000 0.0000000 0.0000000 -0.9104187 5 F -1.0961135 -0.4630683 0.0000000 -0.4630683 -1.6308187 0.0000000 0.0000000 0.0000000 -0.9104187 6 F -1.0961135 0.4630683 0.0000000 0.4630683 -1.6308187 0.0000000 0.0000000 0.0000000 -0.9104187 7 Rb 1.3777169 0.0335868 0.0000000 -0.0335868 1.3777169 0.0000000 0.0000000 0.0000000 1.0950550 8 Rb 1.3777169 -0.0335868 0.0000000 0.0335868 1.3777169 0.0000000 0.0000000 0.0000000 1.0950550 9 Th 4.4181837 0.0000000 0.0000000 0.0000000 4.4181837 0.0000000 0.0000000 0.0000000 5.9509129 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 337 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: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 107 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (107, 103), data: True |-- (157, 157), data: True |-- (318, 311), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.020 Solver_block: 100 / 160 - Time: 0.559 Solver_block: 160 / 160 - Time: 0.379 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.963 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 337 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: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 107 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (107, 103), data: True |-- (157, 157), data: True |-- (318, 311), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:22:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.861484320524553 0.000000000000000 0.000000000000000 b -3.430742160262277 5.942219729242871 0.000000000000000 c 0.000000000000000 0.000000000000000 3.817746840000000 Atomic positions (fractional): 1 F 0.00000000000000 0.21895371911808 0.50000000000000 18.998 2 F 0.78104628088192 0.78104628088192 0.50000000000000 18.998 3 F 0.21895371911808 0.00000000000000 0.50000000000000 18.998 4 F 0.66739937964156 0.00000000000000 0.00000000000000 18.998 5 F 0.33260062035845 0.33260062035845 0.00000000000000 18.998 6 F 0.00000000000000 0.66739937964156 0.00000000000000 18.998 7 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 8 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.722968641049105 0.000000000000000 0.000000000000000 b -6.861484320524554 11.884439458485742 0.000000000000000 c 0.000000000000000 0.000000000000000 15.270987359999999 Atomic positions (fractional): 1 F 0.00000000000000 0.10947685955904 0.12500000000000 18.998 > 1 2 F 0.50000000000000 0.10947685955904 0.12500000000000 18.998 > 1 3 F 0.00000000000000 0.60947685955904 0.12500000000000 18.998 > 1 4 F 0.50000000000000 0.60947685955904 0.12500000000000 18.998 > 1 5 F 0.00000000000000 0.10947685955904 0.37500000000000 18.998 > 1 6 F 0.50000000000000 0.10947685955904 0.37500000000000 18.998 > 1 7 F 0.00000000000000 0.60947685955904 0.37500000000000 18.998 > 1 8 F 0.50000000000000 0.60947685955904 0.37500000000000 18.998 > 1 9 F 0.00000000000000 0.10947685955904 0.62500000000000 18.998 > 1 10 F 0.50000000000000 0.10947685955904 0.62500000000000 18.998 > 1 11 F 0.00000000000000 0.60947685955904 0.62500000000000 18.998 > 1 12 F 0.50000000000000 0.60947685955904 0.62500000000000 18.998 > 1 13 F 0.00000000000000 0.10947685955904 0.87500000000000 18.998 > 1 14 F 0.50000000000000 0.10947685955904 0.87500000000000 18.998 > 1 15 F 0.00000000000000 0.60947685955904 0.87500000000000 18.998 > 1 16 F 0.50000000000000 0.60947685955904 0.87500000000000 18.998 > 1 17 F 0.39052314044096 0.39052314044096 0.12500000000000 18.998 > 17 18 F 0.89052314044096 0.39052314044096 0.12500000000000 18.998 > 17 19 F 0.39052314044096 0.89052314044096 0.12500000000000 18.998 > 17 20 F 0.89052314044096 0.89052314044096 0.12500000000000 18.998 > 17 21 F 0.39052314044096 0.39052314044096 0.37500000000000 18.998 > 17 22 F 0.89052314044096 0.39052314044096 0.37500000000000 18.998 > 17 23 F 0.39052314044096 0.89052314044096 0.37500000000000 18.998 > 17 24 F 0.89052314044096 0.89052314044096 0.37500000000000 18.998 > 17 25 F 0.39052314044096 0.39052314044096 0.62500000000000 18.998 > 17 26 F 0.89052314044096 0.39052314044096 0.62500000000000 18.998 > 17 27 F 0.39052314044096 0.89052314044096 0.62500000000000 18.998 > 17 28 F 0.89052314044096 0.89052314044096 0.62500000000000 18.998 > 17 29 F 0.39052314044096 0.39052314044096 0.87500000000000 18.998 > 17 30 F 0.89052314044096 0.39052314044096 0.87500000000000 18.998 > 17 31 F 0.39052314044096 0.89052314044096 0.87500000000000 18.998 > 17 32 F 0.89052314044096 0.89052314044096 0.87500000000000 18.998 > 17 33 F 0.10947685955904 0.00000000000000 0.12500000000000 18.998 > 33 34 F 0.60947685955904 0.00000000000000 0.12500000000000 18.998 > 33 35 F 0.10947685955904 0.50000000000000 0.12500000000000 18.998 > 33 36 F 0.60947685955904 0.50000000000000 0.12500000000000 18.998 > 33 37 F 0.10947685955904 0.00000000000000 0.37500000000000 18.998 > 33 38 F 0.60947685955904 0.00000000000000 0.37500000000000 18.998 > 33 39 F 0.10947685955904 0.50000000000000 0.37500000000000 18.998 > 33 40 F 0.60947685955904 0.50000000000000 0.37500000000000 18.998 > 33 41 F 0.10947685955904 0.00000000000000 0.62500000000000 18.998 > 33 42 F 0.60947685955904 0.00000000000000 0.62500000000000 18.998 > 33 43 F 0.10947685955904 0.50000000000000 0.62500000000000 18.998 > 33 44 F 0.60947685955904 0.50000000000000 0.62500000000000 18.998 > 33 45 F 0.10947685955904 0.00000000000000 0.87500000000000 18.998 > 33 46 F 0.60947685955904 0.00000000000000 0.87500000000000 18.998 > 33 47 F 0.10947685955904 0.50000000000000 0.87500000000000 18.998 > 33 48 F 0.60947685955904 0.50000000000000 0.87500000000000 18.998 > 33 49 F 0.33369968982078 0.00000000000000 0.00000000000000 18.998 > 49 50 F 0.83369968982078 0.00000000000000 0.00000000000000 18.998 > 49 51 F 0.33369968982078 0.50000000000000 0.00000000000000 18.998 > 49 52 F 0.83369968982078 0.50000000000000 0.00000000000000 18.998 > 49 53 F 0.33369968982078 0.00000000000000 0.25000000000000 18.998 > 49 54 F 0.83369968982078 0.00000000000000 0.25000000000000 18.998 > 49 55 F 0.33369968982078 0.50000000000000 0.25000000000000 18.998 > 49 56 F 0.83369968982078 0.50000000000000 0.25000000000000 18.998 > 49 57 F 0.33369968982078 0.00000000000000 0.50000000000000 18.998 > 49 58 F 0.83369968982078 0.00000000000000 0.50000000000000 18.998 > 49 59 F 0.33369968982078 0.50000000000000 0.50000000000000 18.998 > 49 60 F 0.83369968982078 0.50000000000000 0.50000000000000 18.998 > 49 61 F 0.33369968982078 0.00000000000000 0.75000000000000 18.998 > 49 62 F 0.83369968982078 0.00000000000000 0.75000000000000 18.998 > 49 63 F 0.33369968982078 0.50000000000000 0.75000000000000 18.998 > 49 64 F 0.83369968982078 0.50000000000000 0.75000000000000 18.998 > 49 65 F 0.16630031017922 0.16630031017922 0.00000000000000 18.998 > 65 66 F 0.66630031017922 0.16630031017922 0.00000000000000 18.998 > 65 67 F 0.16630031017922 0.66630031017922 0.00000000000000 18.998 > 65 68 F 0.66630031017922 0.66630031017922 0.00000000000000 18.998 > 65 69 F 0.16630031017922 0.16630031017922 0.25000000000000 18.998 > 65 70 F 0.66630031017922 0.16630031017922 0.25000000000000 18.998 > 65 71 F 0.16630031017922 0.66630031017922 0.25000000000000 18.998 > 65 72 F 0.66630031017922 0.66630031017922 0.25000000000000 18.998 > 65 73 F 0.16630031017922 0.16630031017922 0.50000000000000 18.998 > 65 74 F 0.66630031017922 0.16630031017922 0.50000000000000 18.998 > 65 75 F 0.16630031017922 0.66630031017922 0.50000000000000 18.998 > 65 76 F 0.66630031017922 0.66630031017922 0.50000000000000 18.998 > 65 77 F 0.16630031017922 0.16630031017922 0.75000000000000 18.998 > 65 78 F 0.66630031017922 0.16630031017922 0.75000000000000 18.998 > 65 79 F 0.16630031017922 0.66630031017922 0.75000000000000 18.998 > 65 80 F 0.66630031017922 0.66630031017922 0.75000000000000 18.998 > 65 81 F 0.00000000000000 0.33369968982078 0.00000000000000 18.998 > 81 82 F 0.50000000000000 0.33369968982078 0.00000000000000 18.998 > 81 83 F 0.00000000000000 0.83369968982078 0.00000000000000 18.998 > 81 84 F 0.50000000000000 0.83369968982078 0.00000000000000 18.998 > 81 85 F 0.00000000000000 0.33369968982078 0.25000000000000 18.998 > 81 86 F 0.50000000000000 0.33369968982078 0.25000000000000 18.998 > 81 87 F 0.00000000000000 0.83369968982078 0.25000000000000 18.998 > 81 88 F 0.50000000000000 0.83369968982078 0.25000000000000 18.998 > 81 89 F 0.00000000000000 0.33369968982078 0.50000000000000 18.998 > 81 90 F 0.50000000000000 0.33369968982078 0.50000000000000 18.998 > 81 91 F 0.00000000000000 0.83369968982078 0.50000000000000 18.998 > 81 92 F 0.50000000000000 0.83369968982078 0.50000000000000 18.998 > 81 93 F 0.00000000000000 0.33369968982078 0.75000000000000 18.998 > 81 94 F 0.50000000000000 0.33369968982078 0.75000000000000 18.998 > 81 95 F 0.00000000000000 0.83369968982078 0.75000000000000 18.998 > 81 96 F 0.50000000000000 0.83369968982078 0.75000000000000 18.998 > 81 97 Rb 0.16666666666667 0.33333333333333 0.12500000000000 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.12500000000000 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.12500000000000 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.12500000000000 85.468 > 97 101 Rb 0.16666666666667 0.33333333333333 0.37500000000000 85.468 > 97 102 Rb 0.66666666666667 0.33333333333333 0.37500000000000 85.468 > 97 103 Rb 0.16666666666667 0.83333333333333 0.37500000000000 85.468 > 97 104 Rb 0.66666666666667 0.83333333333333 0.37500000000000 85.468 > 97 105 Rb 0.16666666666667 0.33333333333333 0.62500000000000 85.468 > 97 106 Rb 0.66666666666667 0.33333333333333 0.62500000000000 85.468 > 97 107 Rb 0.16666666666667 0.83333333333333 0.62500000000000 85.468 > 97 108 Rb 0.66666666666667 0.83333333333333 0.62500000000000 85.468 > 97 109 Rb 0.16666666666667 0.33333333333333 0.87500000000000 85.468 > 97 110 Rb 0.66666666666667 0.33333333333333 0.87500000000000 85.468 > 97 111 Rb 0.16666666666667 0.83333333333333 0.87500000000000 85.468 > 97 112 Rb 0.66666666666667 0.83333333333333 0.87500000000000 85.468 > 97 113 Rb 0.33333333333333 0.16666666666667 0.12500000000000 85.468 > 113 114 Rb 0.83333333333333 0.16666666666667 0.12500000000000 85.468 > 113 115 Rb 0.33333333333333 0.66666666666667 0.12500000000000 85.468 > 113 116 Rb 0.83333333333333 0.66666666666667 0.12500000000000 85.468 > 113 117 Rb 0.33333333333333 0.16666666666667 0.37500000000000 85.468 > 113 118 Rb 0.83333333333333 0.16666666666667 0.37500000000000 85.468 > 113 119 Rb 0.33333333333333 0.66666666666667 0.37500000000000 85.468 > 113 120 Rb 0.83333333333333 0.66666666666667 0.37500000000000 85.468 > 113 121 Rb 0.33333333333333 0.16666666666667 0.62500000000000 85.468 > 113 122 Rb 0.83333333333333 0.16666666666667 0.62500000000000 85.468 > 113 123 Rb 0.33333333333333 0.66666666666667 0.62500000000000 85.468 > 113 124 Rb 0.83333333333333 0.66666666666667 0.62500000000000 85.468 > 113 125 Rb 0.33333333333333 0.16666666666667 0.87500000000000 85.468 > 113 126 Rb 0.83333333333333 0.16666666666667 0.87500000000000 85.468 > 113 127 Rb 0.33333333333333 0.66666666666667 0.87500000000000 85.468 > 113 128 Rb 0.83333333333333 0.66666666666667 0.87500000000000 85.468 > 113 129 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 129 130 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 129 131 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 129 132 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 129 133 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 129 134 Th 0.50000000000000 0.00000000000000 0.25000000000000 232.038 > 129 135 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 129 136 Th 0.50000000000000 0.50000000000000 0.25000000000000 232.038 > 129 137 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 129 138 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 129 139 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 129 140 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 129 141 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 129 142 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 129 143 Th 0.00000000000000 0.50000000000000 0.75000000000000 232.038 > 129 144 Th 0.50000000000000 0.50000000000000 0.75000000000000 232.038 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3680152 0.0000000 0.0000000 0.0000000 2.3680152 0.0000000 0.0000000 0.0000000 2.4733718 -------------------------- Born effective charges -------------------------- 1 F -0.8907245 0.2373174 0.0000000 0.2373174 -1.1647550 0.0000000 0.0000000 0.0000000 -1.8032556 2 F -0.8907245 -0.2373174 0.0000000 -0.2373174 -1.1647550 0.0000000 0.0000000 0.0000000 -1.8032556 3 F -1.3017703 -0.0000000 0.0000000 0.0000000 -0.7537092 0.0000000 0.0000000 0.0000000 -1.8032556 4 F -1.8981713 -0.0000000 0.0000000 0.0000000 -0.8287609 0.0000000 0.0000000 0.0000000 -0.9104187 5 F -1.0961135 -0.4630683 0.0000000 -0.4630683 -1.6308187 0.0000000 0.0000000 0.0000000 -0.9104187 6 F -1.0961135 0.4630683 0.0000000 0.4630683 -1.6308187 0.0000000 0.0000000 0.0000000 -0.9104187 7 Rb 1.3777169 0.0335868 0.0000000 -0.0335868 1.3777169 0.0000000 0.0000000 0.0000000 1.0950550 8 Rb 1.3777169 -0.0335868 0.0000000 0.0335868 1.3777169 0.0000000 0.0000000 0.0000000 1.0950550 9 Th 4.4181837 0.0000000 0.0000000 0.0000000 4.4181837 0.0000000 0.0000000 0.0000000 5.9509129 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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[ 129, 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: -0.00000004 (yxy) -0.00000004 (yxy) -0.00000004 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:39]------------------------- 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): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.861484320524553 0.000000000000000 0.000000000000000 b -3.430742160262277 5.942219729242871 0.000000000000000 c 0.000000000000000 0.000000000000000 3.817746840000000 Atomic positions (fractional): 1 F 0.00000000000000 0.21895371911808 0.50000000000000 18.998 2 F 0.78104628088192 0.78104628088192 0.50000000000000 18.998 3 F 0.21895371911808 0.00000000000000 0.50000000000000 18.998 4 F 0.66739937964156 0.00000000000000 0.00000000000000 18.998 5 F 0.33260062035845 0.33260062035845 0.00000000000000 18.998 6 F 0.00000000000000 0.66739937964156 0.00000000000000 18.998 7 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 8 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.722968641049105 0.000000000000000 0.000000000000000 b -6.861484320524554 11.884439458485742 0.000000000000000 c 0.000000000000000 0.000000000000000 15.270987359999999 Atomic positions (fractional): 1 F 0.00000000000000 0.10947685955904 0.12500000000000 18.998 > 1 2 F 0.50000000000000 0.10947685955904 0.12500000000000 18.998 > 1 3 F 0.00000000000000 0.60947685955904 0.12500000000000 18.998 > 1 4 F 0.50000000000000 0.60947685955904 0.12500000000000 18.998 > 1 5 F 0.00000000000000 0.10947685955904 0.37500000000000 18.998 > 1 6 F 0.50000000000000 0.10947685955904 0.37500000000000 18.998 > 1 7 F 0.00000000000000 0.60947685955904 0.37500000000000 18.998 > 1 8 F 0.50000000000000 0.60947685955904 0.37500000000000 18.998 > 1 9 F 0.00000000000000 0.10947685955904 0.62500000000000 18.998 > 1 10 F 0.50000000000000 0.10947685955904 0.62500000000000 18.998 > 1 11 F 0.00000000000000 0.60947685955904 0.62500000000000 18.998 > 1 12 F 0.50000000000000 0.60947685955904 0.62500000000000 18.998 > 1 13 F 0.00000000000000 0.10947685955904 0.87500000000000 18.998 > 1 14 F 0.50000000000000 0.10947685955904 0.87500000000000 18.998 > 1 15 F 0.00000000000000 0.60947685955904 0.87500000000000 18.998 > 1 16 F 0.50000000000000 0.60947685955904 0.87500000000000 18.998 > 1 17 F 0.39052314044096 0.39052314044096 0.12500000000000 18.998 > 17 18 F 0.89052314044096 0.39052314044096 0.12500000000000 18.998 > 17 19 F 0.39052314044096 0.89052314044096 0.12500000000000 18.998 > 17 20 F 0.89052314044096 0.89052314044096 0.12500000000000 18.998 > 17 21 F 0.39052314044096 0.39052314044096 0.37500000000000 18.998 > 17 22 F 0.89052314044096 0.39052314044096 0.37500000000000 18.998 > 17 23 F 0.39052314044096 0.89052314044096 0.37500000000000 18.998 > 17 24 F 0.89052314044096 0.89052314044096 0.37500000000000 18.998 > 17 25 F 0.39052314044096 0.39052314044096 0.62500000000000 18.998 > 17 26 F 0.89052314044096 0.39052314044096 0.62500000000000 18.998 > 17 27 F 0.39052314044096 0.89052314044096 0.62500000000000 18.998 > 17 28 F 0.89052314044096 0.89052314044096 0.62500000000000 18.998 > 17 29 F 0.39052314044096 0.39052314044096 0.87500000000000 18.998 > 17 30 F 0.89052314044096 0.39052314044096 0.87500000000000 18.998 > 17 31 F 0.39052314044096 0.89052314044096 0.87500000000000 18.998 > 17 32 F 0.89052314044096 0.89052314044096 0.87500000000000 18.998 > 17 33 F 0.10947685955904 0.00000000000000 0.12500000000000 18.998 > 33 34 F 0.60947685955904 0.00000000000000 0.12500000000000 18.998 > 33 35 F 0.10947685955904 0.50000000000000 0.12500000000000 18.998 > 33 36 F 0.60947685955904 0.50000000000000 0.12500000000000 18.998 > 33 37 F 0.10947685955904 0.00000000000000 0.37500000000000 18.998 > 33 38 F 0.60947685955904 0.00000000000000 0.37500000000000 18.998 > 33 39 F 0.10947685955904 0.50000000000000 0.37500000000000 18.998 > 33 40 F 0.60947685955904 0.50000000000000 0.37500000000000 18.998 > 33 41 F 0.10947685955904 0.00000000000000 0.62500000000000 18.998 > 33 42 F 0.60947685955904 0.00000000000000 0.62500000000000 18.998 > 33 43 F 0.10947685955904 0.50000000000000 0.62500000000000 18.998 > 33 44 F 0.60947685955904 0.50000000000000 0.62500000000000 18.998 > 33 45 F 0.10947685955904 0.00000000000000 0.87500000000000 18.998 > 33 46 F 0.60947685955904 0.00000000000000 0.87500000000000 18.998 > 33 47 F 0.10947685955904 0.50000000000000 0.87500000000000 18.998 > 33 48 F 0.60947685955904 0.50000000000000 0.87500000000000 18.998 > 33 49 F 0.33369968982078 0.00000000000000 0.00000000000000 18.998 > 49 50 F 0.83369968982078 0.00000000000000 0.00000000000000 18.998 > 49 51 F 0.33369968982078 0.50000000000000 0.00000000000000 18.998 > 49 52 F 0.83369968982078 0.50000000000000 0.00000000000000 18.998 > 49 53 F 0.33369968982078 0.00000000000000 0.25000000000000 18.998 > 49 54 F 0.83369968982078 0.00000000000000 0.25000000000000 18.998 > 49 55 F 0.33369968982078 0.50000000000000 0.25000000000000 18.998 > 49 56 F 0.83369968982078 0.50000000000000 0.25000000000000 18.998 > 49 57 F 0.33369968982078 0.00000000000000 0.50000000000000 18.998 > 49 58 F 0.83369968982078 0.00000000000000 0.50000000000000 18.998 > 49 59 F 0.33369968982078 0.50000000000000 0.50000000000000 18.998 > 49 60 F 0.83369968982078 0.50000000000000 0.50000000000000 18.998 > 49 61 F 0.33369968982078 0.00000000000000 0.75000000000000 18.998 > 49 62 F 0.83369968982078 0.00000000000000 0.75000000000000 18.998 > 49 63 F 0.33369968982078 0.50000000000000 0.75000000000000 18.998 > 49 64 F 0.83369968982078 0.50000000000000 0.75000000000000 18.998 > 49 65 F 0.16630031017922 0.16630031017922 0.00000000000000 18.998 > 65 66 F 0.66630031017922 0.16630031017922 0.00000000000000 18.998 > 65 67 F 0.16630031017922 0.66630031017922 0.00000000000000 18.998 > 65 68 F 0.66630031017922 0.66630031017922 0.00000000000000 18.998 > 65 69 F 0.16630031017922 0.16630031017922 0.25000000000000 18.998 > 65 70 F 0.66630031017922 0.16630031017922 0.25000000000000 18.998 > 65 71 F 0.16630031017922 0.66630031017922 0.25000000000000 18.998 > 65 72 F 0.66630031017922 0.66630031017922 0.25000000000000 18.998 > 65 73 F 0.16630031017922 0.16630031017922 0.50000000000000 18.998 > 65 74 F 0.66630031017922 0.16630031017922 0.50000000000000 18.998 > 65 75 F 0.16630031017922 0.66630031017922 0.50000000000000 18.998 > 65 76 F 0.66630031017922 0.66630031017922 0.50000000000000 18.998 > 65 77 F 0.16630031017922 0.16630031017922 0.75000000000000 18.998 > 65 78 F 0.66630031017922 0.16630031017922 0.75000000000000 18.998 > 65 79 F 0.16630031017922 0.66630031017922 0.75000000000000 18.998 > 65 80 F 0.66630031017922 0.66630031017922 0.75000000000000 18.998 > 65 81 F 0.00000000000000 0.33369968982078 0.00000000000000 18.998 > 81 82 F 0.50000000000000 0.33369968982078 0.00000000000000 18.998 > 81 83 F 0.00000000000000 0.83369968982078 0.00000000000000 18.998 > 81 84 F 0.50000000000000 0.83369968982078 0.00000000000000 18.998 > 81 85 F 0.00000000000000 0.33369968982078 0.25000000000000 18.998 > 81 86 F 0.50000000000000 0.33369968982078 0.25000000000000 18.998 > 81 87 F 0.00000000000000 0.83369968982078 0.25000000000000 18.998 > 81 88 F 0.50000000000000 0.83369968982078 0.25000000000000 18.998 > 81 89 F 0.00000000000000 0.33369968982078 0.50000000000000 18.998 > 81 90 F 0.50000000000000 0.33369968982078 0.50000000000000 18.998 > 81 91 F 0.00000000000000 0.83369968982078 0.50000000000000 18.998 > 81 92 F 0.50000000000000 0.83369968982078 0.50000000000000 18.998 > 81 93 F 0.00000000000000 0.33369968982078 0.75000000000000 18.998 > 81 94 F 0.50000000000000 0.33369968982078 0.75000000000000 18.998 > 81 95 F 0.00000000000000 0.83369968982078 0.75000000000000 18.998 > 81 96 F 0.50000000000000 0.83369968982078 0.75000000000000 18.998 > 81 97 Rb 0.16666666666667 0.33333333333333 0.12500000000000 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.12500000000000 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.12500000000000 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.12500000000000 85.468 > 97 101 Rb 0.16666666666667 0.33333333333333 0.37500000000000 85.468 > 97 102 Rb 0.66666666666667 0.33333333333333 0.37500000000000 85.468 > 97 103 Rb 0.16666666666667 0.83333333333333 0.37500000000000 85.468 > 97 104 Rb 0.66666666666667 0.83333333333333 0.37500000000000 85.468 > 97 105 Rb 0.16666666666667 0.33333333333333 0.62500000000000 85.468 > 97 106 Rb 0.66666666666667 0.33333333333333 0.62500000000000 85.468 > 97 107 Rb 0.16666666666667 0.83333333333333 0.62500000000000 85.468 > 97 108 Rb 0.66666666666667 0.83333333333333 0.62500000000000 85.468 > 97 109 Rb 0.16666666666667 0.33333333333333 0.87500000000000 85.468 > 97 110 Rb 0.66666666666667 0.33333333333333 0.87500000000000 85.468 > 97 111 Rb 0.16666666666667 0.83333333333333 0.87500000000000 85.468 > 97 112 Rb 0.66666666666667 0.83333333333333 0.87500000000000 85.468 > 97 113 Rb 0.33333333333333 0.16666666666667 0.12500000000000 85.468 > 113 114 Rb 0.83333333333333 0.16666666666667 0.12500000000000 85.468 > 113 115 Rb 0.33333333333333 0.66666666666667 0.12500000000000 85.468 > 113 116 Rb 0.83333333333333 0.66666666666667 0.12500000000000 85.468 > 113 117 Rb 0.33333333333333 0.16666666666667 0.37500000000000 85.468 > 113 118 Rb 0.83333333333333 0.16666666666667 0.37500000000000 85.468 > 113 119 Rb 0.33333333333333 0.66666666666667 0.37500000000000 85.468 > 113 120 Rb 0.83333333333333 0.66666666666667 0.37500000000000 85.468 > 113 121 Rb 0.33333333333333 0.16666666666667 0.62500000000000 85.468 > 113 122 Rb 0.83333333333333 0.16666666666667 0.62500000000000 85.468 > 113 123 Rb 0.33333333333333 0.66666666666667 0.62500000000000 85.468 > 113 124 Rb 0.83333333333333 0.66666666666667 0.62500000000000 85.468 > 113 125 Rb 0.33333333333333 0.16666666666667 0.87500000000000 85.468 > 113 126 Rb 0.83333333333333 0.16666666666667 0.87500000000000 85.468 > 113 127 Rb 0.33333333333333 0.66666666666667 0.87500000000000 85.468 > 113 128 Rb 0.83333333333333 0.66666666666667 0.87500000000000 85.468 > 113 129 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 129 130 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 129 131 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 129 132 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 129 133 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 129 134 Th 0.50000000000000 0.00000000000000 0.25000000000000 232.038 > 129 135 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 129 136 Th 0.50000000000000 0.50000000000000 0.25000000000000 232.038 > 129 137 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 129 138 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 129 139 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 129 140 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 129 141 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 129 142 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 129 143 Th 0.00000000000000 0.50000000000000 0.75000000000000 232.038 > 129 144 Th 0.50000000000000 0.50000000000000 0.75000000000000 232.038 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3680152 0.0000000 0.0000000 0.0000000 2.3680152 0.0000000 0.0000000 0.0000000 2.4733718 -------------------------- Born effective charges -------------------------- 1 F -0.8907245 0.2373174 0.0000000 0.2373174 -1.1647550 0.0000000 0.0000000 0.0000000 -1.8032556 2 F -0.8907245 -0.2373174 0.0000000 -0.2373174 -1.1647550 0.0000000 0.0000000 0.0000000 -1.8032556 3 F -1.3017703 -0.0000000 0.0000000 0.0000000 -0.7537092 0.0000000 0.0000000 0.0000000 -1.8032556 4 F -1.8981713 -0.0000000 0.0000000 0.0000000 -0.8287609 0.0000000 0.0000000 0.0000000 -0.9104187 5 F -1.0961135 -0.4630683 0.0000000 -0.4630683 -1.6308187 0.0000000 0.0000000 0.0000000 -0.9104187 6 F -1.0961135 0.4630683 0.0000000 0.4630683 -1.6308187 0.0000000 0.0000000 0.0000000 -0.9104187 7 Rb 1.3777169 0.0335868 0.0000000 -0.0335868 1.3777169 0.0000000 0.0000000 0.0000000 1.0950550 8 Rb 1.3777169 -0.0335868 0.0000000 0.0335868 1.3777169 0.0000000 0.0000000 0.0000000 1.0950550 9 Th 4.4181837 0.0000000 0.0000000 0.0000000 4.4181837 0.0000000 0.0000000 0.0000000 5.9509129 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yxy) -0.00000004 (yxy) -0.00000004 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 13 ] 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: 0.77, Number of G-points: 281, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.461 ( -0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 3.199 ( -0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.411 ( -0.000 0.000 0.000) 0.000 3.675 ( 0.000 -0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.971 ( -0.000 0.000 0.000) 0.000 7.971 ( 0.000 0.000 0.000) 0.000 7.971 ( -0.000 0.000 0.000) 0.000 7.971 ( -0.000 0.000 0.000) 0.000 8.100 ( 0.000 -0.000 0.000) 0.000 9.132 ( -0.000 0.000 0.000) 0.000 9.132 ( 0.000 0.000 0.000) 0.000 10.091 ( -0.000 0.000 0.000) 0.000 10.091 ( 0.000 0.000 0.000) 0.000 10.238 ( 0.000 -0.000 0.000) 0.000 13.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 13.742 7.934 0.000) 15.868 0.365 ( 15.103 8.720 0.000) 17.439 0.767 ( 30.500 17.609 0.000) 35.218 1.462 ( 0.110 0.064 0.000) 0.127 1.818 ( -2.163 -1.249 0.000) 2.498 3.010 ( -13.582 -7.842 0.000) 15.683 3.076 ( -7.947 -4.588 0.000) 9.177 3.472 ( 3.047 1.759 0.000) 3.518 3.671 ( -1.886 -1.089 0.000) 2.178 3.876 ( -1.262 -0.729 0.000) 1.458 4.766 ( 0.249 0.144 0.000) 0.288 4.969 ( 2.547 1.471 0.000) 2.941 5.052 ( 4.639 2.678 0.000) 5.357 5.361 ( -0.902 -0.521 0.000) 1.042 5.365 ( -0.562 -0.325 0.000) 0.649 7.512 ( -5.393 -3.114 0.000) 6.228 7.962 ( -0.700 -0.404 0.000) 0.808 7.975 ( 0.335 0.194 0.000) 0.387 7.977 ( 0.485 0.280 0.000) 0.560 8.098 ( -0.164 -0.095 0.000) 0.189 8.564 ( -3.570 -2.061 0.000) 4.122 9.083 ( -3.447 -1.990 0.000) 3.980 9.243 ( 8.056 4.651 0.000) 9.302 10.119 ( 1.595 0.921 0.000) 1.841 10.298 ( 5.104 2.947 0.000) 5.894 12.757 ( -3.981 -2.298 0.000) 4.597 13.234 ( 1.433 0.828 0.000) 1.655 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 12.213 7.051 0.000) 14.102 0.730 ( 14.757 8.520 0.000) 17.040 1.450 ( 24.865 14.356 0.000) 28.712 1.466 ( 0.187 0.108 0.000) 0.216 1.741 ( -4.032 -2.328 0.000) 4.656 2.636 ( -15.662 -9.042 0.000) 18.084 2.859 ( -9.366 -5.408 0.000) 10.815 3.478 ( -3.065 -1.769 0.000) 3.539 3.638 ( 0.919 0.531 0.000) 1.061 3.821 ( -3.858 -2.227 0.000) 4.455 4.774 ( 0.391 0.226 0.000) 0.452 4.979 ( -0.525 -0.303 0.000) 0.607 5.244 ( 9.056 5.228 0.000) 10.457 5.332 ( -1.315 -0.759 0.000) 1.519 5.348 ( -0.786 -0.454 0.000) 0.908 7.356 ( -6.774 -3.911 0.000) 7.822 7.946 ( -0.373 -0.215 0.000) 0.430 7.986 ( 0.464 0.268 0.000) 0.535 7.993 ( 0.765 0.442 0.000) 0.883 8.092 ( -0.312 -0.180 0.000) 0.360 8.448 ( -5.769 -3.331 0.000) 6.661 9.002 ( -2.701 -1.560 0.000) 3.119 9.465 ( 9.079 5.242 0.000) 10.483 10.160 ( 2.078 1.200 0.000) 2.400 10.464 ( 7.724 4.459 0.000) 8.919 12.621 ( -6.914 -3.992 0.000) 7.984 13.277 ( 1.975 1.141 0.000) 2.281 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 8.659 4.999 0.000) 9.999 1.062 ( 11.786 6.805 0.000) 13.610 1.471 ( 0.300 0.173 0.000) 0.346 1.632 ( -4.581 -2.645 0.000) 5.289 1.893 ( 8.372 4.834 0.000) 9.668 2.341 ( -5.422 -3.131 0.000) 6.261 2.652 ( -6.775 -3.912 0.000) 7.823 3.408 ( -1.317 -0.760 0.000) 1.520 3.654 ( -3.004 -1.734 0.000) 3.468 3.710 ( -2.105 -1.216 0.000) 2.431 4.783 ( 0.311 0.179 0.000) 0.359 4.962 ( -0.676 -0.390 0.000) 0.780 5.303 ( -0.964 -0.557 0.000) 1.113 5.331 ( -0.550 -0.317 0.000) 0.635 5.437 ( 6.155 3.553 0.000) 7.107 7.212 ( -4.594 -2.652 0.000) 5.305 7.950 ( 0.693 0.400 0.000) 0.800 7.996 ( 0.321 0.185 0.000) 0.371 8.011 ( 0.660 0.381 0.000) 0.762 8.084 ( -0.341 -0.197 0.000) 0.393 8.307 ( -5.205 -3.005 0.000) 6.010 8.958 ( -1.032 -0.596 0.000) 1.191 9.639 ( 4.777 2.758 0.000) 5.516 10.223 ( 2.771 1.600 0.000) 3.200 10.638 ( 5.947 3.434 0.000) 6.867 12.449 ( -6.335 -3.658 0.000) 7.315 13.321 ( 1.397 0.807 0.000) 1.613 ======================= Grid point 4 (5/70) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.234 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 10.264 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 12.363 ( 0.000 0.000 0.000) 0.000 13.338 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/70) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 7.416 12.845 0.000) 14.832 0.631 ( 8.649 14.980 0.000) 17.298 1.280 ( 15.392 26.660 0.000) 30.784 1.464 ( 0.094 0.163 0.000) 0.188 1.766 ( -2.088 -3.617 0.000) 4.177 2.681 ( -9.987 -17.298 0.000) 19.974 3.019 ( -4.208 -7.288 0.000) 8.416 3.399 ( -1.380 -2.390 0.000) 2.760 3.712 ( -0.200 -0.347 0.000) 0.401 3.815 ( -1.746 -3.024 0.000) 3.492 4.771 ( 0.215 0.373 0.000) 0.430 5.048 ( 0.656 1.137 0.000) 1.312 5.121 ( 4.409 7.636 0.000) 8.817 5.342 ( -0.702 -1.216 0.000) 1.404 5.352 ( -0.488 -0.845 0.000) 0.975 7.399 ( -3.933 -6.813 0.000) 7.866 7.949 ( -0.400 -0.692 0.000) 0.799 7.983 ( 0.292 0.505 0.000) 0.583 7.987 ( 0.391 0.678 0.000) 0.783 8.094 ( -0.160 -0.276 0.000) 0.319 8.471 ( -3.471 -6.012 0.000) 6.942 9.107 ( -0.575 -0.997 0.000) 1.151 9.270 ( 1.894 3.280 0.000) 3.788 10.256 ( 5.566 9.641 0.000) 11.132 10.379 ( 3.239 5.609 0.000) 6.477 12.653 ( -4.316 -7.475 0.000) 8.631 13.265 ( 1.150 1.992 0.000) 2.300 ======================= Grid point 11 (7/70) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 7.865 9.638 0.000) 12.440 0.959 ( 10.552 12.807 0.000) 16.594 1.469 ( 0.174 0.157 0.000) 0.235 1.670 ( -3.599 -4.363 0.000) 5.656 1.766 ( 12.287 12.374 0.000) 17.438 2.327 ( -7.862 -16.468 0.000) 18.249 2.842 ( -8.765 1.606 0.000) 8.911 3.374 ( 1.503 -4.184 0.000) 4.446 3.668 ( -1.989 -1.840 0.000) 2.710 3.748 ( -2.868 -2.797 0.000) 4.006 4.780 ( 0.283 0.342 0.000) 0.443 5.037 ( -3.889 4.505 0.000) 5.951 5.309 ( 8.968 1.409 0.000) 9.078 5.314 ( -0.944 -0.870 0.000) 1.284 5.333 ( -0.475 -0.862 0.000) 0.984 7.257 ( -4.250 -4.839 0.000) 6.440 7.941 ( 0.274 -0.147 0.000) 0.311 7.994 ( 0.269 0.520 0.000) 0.585 8.004 ( 0.610 0.538 0.000) 0.813 8.087 ( -0.273 -0.315 0.000) 0.417 8.331 ( -3.968 -7.040 0.000) 8.081 9.040 ( -5.640 3.233 0.000) 6.501 9.385 ( 10.758 -7.939 0.000) 13.370 10.417 ( -3.402 16.863 0.000) 17.203 10.575 ( 8.866 8.367 0.000) 12.190 12.458 ( -5.297 -11.616 0.000) 12.767 13.310 ( 1.312 1.779 0.000) 2.210 ======================= Grid point 12 (8/70) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 3.323 5.808 0.000) 6.691 1.241 ( 4.927 10.076 0.000) 11.216 1.475 ( 0.379 0.166 0.000) 0.414 1.563 ( -2.363 -3.672 0.000) 4.367 1.882 ( -1.152 -5.409 0.000) 5.530 2.141 ( 4.846 -12.718 0.000) 13.611 2.793 ( -6.684 13.549 0.000) 15.108 3.384 ( 2.999 -0.962 0.000) 3.149 3.566 ( -3.856 -5.441 0.000) 6.669 3.704 ( -0.007 -0.703 0.000) 0.703 4.787 ( 0.112 0.180 0.000) 0.212 5.017 ( -3.608 5.038 0.000) 6.197 5.294 ( -0.485 -0.229 0.000) 0.536 5.320 ( -0.028 -0.643 0.000) 0.644 5.440 ( 5.748 -3.118 0.000) 6.539 7.163 ( -1.849 -1.680 0.000) 2.498 7.957 ( 0.884 0.447 0.000) 0.990 8.002 ( 0.007 0.387 0.000) 0.387 8.017 ( 0.370 0.179 0.000) 0.411 8.080 ( -0.164 -0.198 0.000) 0.257 8.206 ( -1.045 -5.988 0.000) 6.079 8.995 ( -3.129 3.391 0.000) 4.614 9.461 ( 9.321 -12.581 0.000) 15.657 10.500 ( -5.342 13.616 0.000) 14.627 10.790 ( -1.104 15.078 0.000) 15.118 12.267 ( 1.091 -13.782 0.000) 13.825 13.342 ( 0.358 1.095 0.000) 1.152 ======================= Grid point 19 (9/70) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 4.743 8.215 0.000) 9.486 1.250 ( 8.195 14.194 0.000) 16.390 1.472 ( 0.095 0.164 0.000) 0.189 1.566 ( -2.954 -5.117 0.000) 5.908 1.866 ( -1.844 -3.193 0.000) 3.687 2.014 ( -6.887 -11.928 0.000) 13.773 2.954 ( 5.110 8.851 0.000) 10.221 3.327 ( -0.344 -0.596 0.000) 0.688 3.572 ( -3.516 -6.089 0.000) 7.031 3.703 ( -1.140 -1.975 0.000) 2.280 4.787 ( 0.150 0.259 0.000) 0.299 5.122 ( 1.646 2.850 0.000) 3.291 5.299 ( -0.279 -0.483 0.000) 0.558 5.315 ( -0.436 -0.755 0.000) 0.872 5.323 ( 0.189 0.328 0.000) 0.379 7.173 ( -1.642 -2.844 0.000) 3.284 7.950 ( 0.722 1.250 0.000) 1.444 8.005 ( 0.262 0.454 0.000) 0.525 8.014 ( 0.211 0.366 0.000) 0.422 8.080 ( -0.173 -0.299 0.000) 0.346 8.178 ( -3.976 -6.887 0.000) 7.952 9.085 ( 0.335 0.581 0.000) 0.671 9.261 ( -1.764 -3.055 0.000) 3.528 10.596 ( 2.086 3.614 0.000) 4.173 10.952 ( 12.610 21.841 0.000) 25.220 12.148 ( -9.687 -16.779 0.000) 19.375 13.345 ( 0.797 1.380 0.000) 1.594 ======================= Grid point 20 (10/70) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -1.840 3.186 0.000) 3.679 1.467 ( -5.855 10.141 0.000) 11.710 1.477 ( 0.043 -0.075 0.000) 0.087 1.494 ( 1.277 -2.212 0.000) 2.554 1.742 ( 3.706 -6.419 0.000) 7.412 1.893 ( 5.082 -8.803 0.000) 10.165 3.090 ( -7.211 12.490 0.000) 14.422 3.337 ( 2.908 -5.037 0.000) 5.817 3.466 ( 1.512 -2.618 0.000) 3.023 3.680 ( 0.543 -0.941 0.000) 1.087 4.790 ( -0.043 0.075 0.000) 0.086 5.150 ( -3.988 6.908 0.000) 7.977 5.295 ( -0.136 0.236 0.000) 0.272 5.306 ( 0.344 -0.596 0.000) 0.688 5.328 ( 3.820 -6.617 0.000) 7.640 7.143 ( 0.217 -0.376 0.000) 0.434 7.981 ( -1.113 1.927 0.000) 2.225 8.010 ( -0.218 0.378 0.000) 0.436 8.018 ( 0.086 -0.149 0.000) 0.172 8.077 ( 0.045 -0.077 0.000) 0.089 8.083 ( 2.799 -4.847 0.000) 5.597 9.083 ( -2.771 4.799 0.000) 5.541 9.237 ( 4.662 -8.074 0.000) 9.324 10.634 ( -1.217 2.108 0.000) 2.435 11.264 ( -13.776 23.861 0.000) 27.552 11.893 ( 11.509 -19.935 0.000) 23.019 13.360 ( -0.312 0.540 0.000) 0.623 ======================= Grid point 73 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 0.000 0.000 16.851) 16.851 0.334 ( 0.000 0.000 16.851) 16.851 0.917 ( 0.000 0.000 41.372) 41.372 1.546 ( 0.000 0.000 8.048) 8.048 2.100 ( 0.000 -0.000 19.747) 19.747 3.183 ( 0.000 -0.000 -1.524) 1.524 3.183 ( 0.000 0.000 -1.524) 1.524 3.391 ( 0.000 0.000 -2.036) 2.036 3.391 ( 0.000 -0.000 -2.036) 2.036 3.713 ( 0.000 0.000 3.792) 3.792 4.757 ( 0.000 0.000 -12.265) 12.265 4.757 ( 0.000 -0.000 -12.265) 12.265 5.450 ( 0.000 -0.000 5.217) 5.217 5.450 ( 0.000 0.000 5.217) 5.217 7.227 ( 0.000 0.000 0.719) 0.719 7.533 ( 0.000 -0.000 -5.032) 5.032 7.857 ( -0.000 0.000 -7.040) 7.040 7.857 ( -0.000 0.000 -7.040) 7.040 8.012 ( 0.000 0.000 0.554) 0.554 8.012 ( 0.000 -0.000 0.554) 0.554 9.189 ( 0.000 0.000 5.083) 5.083 9.189 ( 0.000 0.000 5.083) 5.083 10.082 ( 0.000 0.000 -0.957) 0.957 10.082 ( -0.000 0.000 -0.957) 0.957 10.139 ( 0.000 0.000 -9.415) 9.415 11.412 ( 0.000 0.000 -2.125) 2.125 13.243 ( 0.000 0.000 2.588) 2.588 ======================= Grid point 74 (12/70) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 11.102 6.410 11.354) 17.125 0.706 ( 18.059 10.426 11.319) 23.726 1.068 ( 13.659 7.886 32.139) 35.800 1.549 ( 0.215 0.124 8.165) 8.168 2.056 ( -3.058 -1.766 21.404) 21.693 2.982 ( -12.943 -7.472 -1.584) 15.029 3.058 ( -7.991 -4.614 -1.428) 9.337 3.445 ( 2.027 1.170 -2.944) 3.761 3.498 ( 4.470 2.581 -6.996) 8.694 3.727 ( 0.957 0.553 2.230) 2.489 4.752 ( -0.372 -0.215 -12.520) 12.527 4.829 ( 5.227 3.018 -12.951) 14.288 5.434 ( -1.385 -0.800 6.094) 6.300 5.455 ( 0.479 0.276 5.732) 5.759 6.304 ( -45.244 -26.122 53.281) 74.620 7.466 ( -5.031 -2.905 -4.540) 7.373 7.860 ( 0.222 0.128 -6.821) 6.826 7.896 ( 1.316 0.760 -7.128) 7.288 8.004 ( -0.545 -0.315 0.371) 0.730 8.037 ( 1.049 0.605 -2.350) 2.644 8.917 ( -23.639 -13.648 21.519) 34.758 9.143 ( -3.218 -1.858 5.377) 6.536 9.314 ( 5.976 3.450 6.470) 9.459 10.110 ( 1.731 0.999 -0.947) 2.212 10.347 ( 4.818 2.782 3.743) 6.706 12.213 ( 18.626 10.754 -36.172) 42.083 13.257 ( 1.090 0.629 2.225) 2.556 ======================= Grid point 75 (13/70) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 13.300 7.679 6.850) 16.816 1.033 ( 10.705 6.180 21.989) 25.225 1.523 ( 14.381 8.303 9.189) 18.978 1.568 ( 6.655 3.842 9.630) 12.320 1.964 ( -4.525 -2.613 22.091) 22.701 2.633 ( -14.515 -8.380 -0.077) 16.760 2.844 ( -9.145 -5.280 -1.234) 10.632 3.428 ( -2.846 -1.643 -4.421) 5.508 3.586 ( 3.176 1.834 -4.092) 5.495 3.732 ( -1.322 -0.763 -0.951) 1.799 4.743 ( -0.275 -0.159 -13.454) 13.458 4.959 ( 4.364 2.519 -12.579) 13.551 5.369 ( -4.403 -2.542 14.480) 15.347 5.465 ( -0.501 -0.289 7.885) 7.906 5.643 ( -10.321 -5.959 33.219) 35.292 7.319 ( -6.445 -3.721 -3.669) 8.297 7.867 ( 0.317 0.183 -6.266) 6.276 7.922 ( 0.944 0.545 -6.156) 6.251 7.990 ( -0.474 -0.274 -0.583) 0.800 8.056 ( 0.755 0.436 -2.006) 2.187 8.565 ( -10.018 -5.784 9.289) 14.836 9.068 ( -2.473 -1.428 5.891) 6.546 9.511 ( 8.468 4.889 3.976) 10.555 10.152 ( 1.905 1.100 -0.918) 2.384 10.497 ( 7.083 4.090 2.959) 8.698 12.366 ( -1.193 -0.689 -22.482) 22.525 13.292 ( 1.665 0.961 1.551) 2.470 ======================= Grid point 76 (14/70) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 11.133 6.428 4.626) 13.662 1.267 ( 8.409 4.855 22.865) 24.842 1.557 ( 0.063 0.036 7.929) 7.929 1.843 ( -5.060 -2.922 22.464) 23.212 1.914 ( 6.626 3.825 2.794) 8.145 2.368 ( -4.397 -2.539 2.525) 5.671 2.644 ( -6.590 -3.805 -0.809) 7.652 3.360 ( -1.916 -1.106 -4.080) 4.641 3.649 ( 1.807 1.043 -2.858) 3.539 3.658 ( -4.059 -2.344 0.380) 4.703 4.741 ( 0.072 0.042 -14.985) 14.985 5.012 ( 0.216 0.125 -3.741) 3.749 5.269 ( -2.375 -1.371 16.208) 16.438 5.424 ( -1.516 -0.875 7.613) 7.812 5.611 ( 2.294 1.325 11.296) 11.602 7.181 ( -4.447 -2.567 -3.096) 5.996 7.876 ( 0.434 0.251 -5.986) 6.007 7.941 ( 0.565 0.326 -6.041) 6.076 7.983 ( -0.169 -0.098 -1.984) 1.994 8.082 ( 1.482 0.856 0.364) 1.750 8.358 ( -7.070 -4.082 4.328) 9.239 9.028 ( -0.916 -0.529 6.246) 6.335 9.676 ( 4.552 2.628 3.147) 6.126 10.208 ( 2.445 1.412 -1.551) 3.221 10.660 ( 5.636 3.254 1.984) 6.804 12.279 ( -4.456 -2.572 -16.068) 16.872 13.329 ( 1.235 0.713 1.080) 1.788 ======================= Grid point 77 (15/70) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 0.000 0.000 3.819) 3.819 1.393 ( 0.000 0.000 23.535) 23.535 1.552 ( 0.000 0.000 6.407) 6.407 1.764 ( -0.000 -0.000 23.255) 23.255 1.919 ( 0.000 0.000 1.370) 1.370 2.375 ( 0.000 0.000 2.905) 2.905 2.560 ( 0.000 0.000 -0.666) 0.666 3.342 ( 0.000 0.000 -5.459) 5.459 3.590 ( 0.000 0.000 3.410) 3.410 3.673 ( -0.000 -0.000 -3.019) 3.019 4.743 ( 0.000 0.000 -15.874) 15.874 5.007 ( 0.000 0.000 2.650) 2.650 5.246 ( 0.000 0.000 10.358) 10.358 5.406 ( 0.000 0.000 6.575) 6.575 5.647 ( 0.000 0.000 8.814) 8.814 7.123 ( 0.000 0.000 -2.923) 2.923 7.883 ( 0.000 0.000 -6.118) 6.118 7.948 ( 0.000 0.000 -6.184) 6.184 7.981 ( 0.000 0.000 -2.569) 2.569 8.114 ( 0.000 0.000 2.851) 2.851 8.254 ( 0.000 0.000 1.804) 1.804 9.018 ( 0.000 0.000 6.366) 6.366 9.729 ( 0.000 0.000 2.941) 2.941 10.243 ( 0.000 0.000 -1.970) 1.970 10.736 ( 0.000 0.000 1.663) 1.663 12.214 ( 0.000 0.000 -14.250) 14.250 13.345 ( 0.000 0.000 0.921) 0.921 ======================= Grid point 83 (16/70) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 7.575 13.120 7.744) 17.014 0.960 ( 6.670 11.552 20.466) 24.430 1.397 ( 12.126 21.002 14.483) 28.247 1.553 ( 0.184 0.318 8.371) 8.379 1.992 ( -2.408 -4.172 21.986) 22.507 2.687 ( -9.630 -16.680 0.491) 19.266 2.966 ( -3.845 -6.660 -3.792) 8.574 3.401 ( -1.035 -1.793 -0.055) 2.071 3.596 ( 1.547 2.680 -9.915) 10.386 3.725 ( -0.470 -0.814 1.560) 1.821 4.753 ( 0.212 0.367 -12.776) 12.783 4.927 ( 3.089 5.350 -14.218) 15.502 5.394 ( -1.952 -3.381 10.625) 11.320 5.469 ( 0.656 1.136 6.447) 6.579 5.728 ( -11.701 -20.266 44.329) 50.126 7.360 ( -3.733 -6.465 -3.906) 8.426 7.864 ( 0.143 0.248 -6.478) 6.485 7.916 ( 0.565 0.978 -6.282) 6.382 7.998 ( -0.145 -0.251 0.335) 0.443 8.048 ( 0.255 0.442 -2.837) 2.882 8.621 ( -6.753 -11.697 11.553) 17.774 9.179 ( -0.816 -1.413 6.285) 6.493 9.316 ( 1.768 3.062 4.104) 5.417 10.238 ( 5.291 9.164 -1.691) 10.716 10.423 ( 2.907 5.035 3.737) 6.912 12.355 ( 0.319 0.553 -25.319) 25.327 13.282 ( 0.954 1.652 1.723) 2.571 ======================= Grid point 84 (17/70) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 9.826 11.806 5.043) 16.167 1.192 ( 7.227 8.523 22.518) 25.139 1.560 ( 0.024 0.522 8.532) 8.548 1.804 ( 10.405 10.080 5.253) 15.410 1.887 ( -3.730 -4.362 22.093) 22.827 2.345 ( -7.459 -15.791 1.685) 17.545 2.817 ( -7.197 1.599 -2.010) 7.642 3.367 ( -0.599 -2.390 -0.764) 2.580 3.621 ( 0.817 0.010 -6.789) 6.838 3.682 ( -2.172 -3.548 0.695) 4.217 4.768 ( -0.304 2.520 -13.682) 13.916 5.013 ( 1.088 2.172 -12.684) 12.914 5.287 ( -3.229 -4.744 22.611) 23.328 5.463 ( -3.366 0.126 10.147) 10.692 5.546 ( 3.194 -3.000 13.444) 14.140 7.224 ( -4.074 -4.679 -3.290) 7.023 7.872 ( 0.364 0.386 -5.981) 6.004 7.934 ( 0.543 0.457 -6.024) 6.066 7.994 ( -0.499 0.507 -0.393) 0.813 8.061 ( 1.086 0.026 -1.559) 1.900 8.406 ( -5.731 -8.409 6.147) 11.889 9.106 ( -5.578 3.070 5.837) 8.638 9.429 ( 10.499 -7.847 3.846) 13.660 10.408 ( -3.548 18.239 -1.395) 18.633 10.587 ( 8.602 5.422 1.330) 10.255 12.271 ( -3.195 -8.788 -17.326) 19.688 13.320 ( 1.146 1.582 1.208) 2.297 ======================= Grid point 85 (18/70) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 4.629 8.781 3.592) 10.556 1.388 ( 4.594 6.551 21.920) 23.335 1.559 ( -0.865 -0.001 7.650) 7.699 1.765 ( -2.482 -4.302 23.332) 23.855 1.899 ( -1.386 -4.850 2.052) 5.446 2.168 ( 4.668 -12.732 2.594) 13.806 2.787 ( -6.124 13.370 -0.578) 14.717 3.344 ( -0.041 -0.451 -3.568) 3.596 3.584 ( -2.004 -4.118 2.355) 5.150 3.640 ( 1.765 -2.119 -4.151) 4.983 4.789 ( -1.660 4.305 -15.646) 16.313 5.016 ( -0.919 0.099 -2.432) 2.602 5.227 ( 0.450 -2.698 15.261) 15.504 5.422 ( -1.453 0.631 7.128) 7.302 5.593 ( 3.569 -2.760 8.622) 9.731 7.133 ( -1.784 -1.648 -2.971) 3.838 7.884 ( 0.185 0.567 -6.003) 6.033 7.944 ( 0.341 -0.156 -6.267) 6.278 7.991 ( -0.576 0.909 -1.505) 1.851 8.094 ( 2.226 0.320 1.482) 2.693 8.243 ( -2.794 -6.320 3.094) 7.571 9.062 ( -2.888 3.065 5.954) 7.293 9.502 ( 8.980 -12.132 3.585) 15.514 10.494 ( -6.570 15.661 -1.019) 17.014 10.780 ( 0.489 11.362 -0.725) 11.395 12.123 ( 1.425 -12.394 -13.760) 18.574 13.349 ( 0.305 1.019 0.928) 1.411 ======================= Grid point 92 (19/70) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 7.409 12.833 2.890) 15.097 1.374 ( 4.839 8.382 20.438) 22.613 1.572 ( 0.460 0.796 9.287) 9.332 1.763 ( -3.648 -6.318 23.147) 24.269 1.890 ( -1.827 -3.164 3.161) 4.831 2.043 ( -6.652 -11.522 2.658) 13.567 2.934 ( 5.220 9.041 -1.709) 10.578 3.334 ( -0.717 -1.242 0.249) 1.456 3.588 ( -3.048 -5.280 2.025) 6.424 3.598 ( -0.810 -1.402 -7.271) 7.449 4.839 ( 2.246 3.891 -13.874) 14.584 5.033 ( -0.365 -0.632 -15.682) 15.699 5.196 ( -1.886 -3.267 26.851) 27.115 5.460 ( -0.356 -0.617 9.402) 9.429 5.516 ( -0.032 -0.056 6.649) 6.650 7.143 ( -1.594 -2.761 -3.028) 4.397 7.886 ( 0.572 0.991 -5.873) 5.984 7.938 ( -0.067 -0.115 -6.358) 6.359 8.010 ( 0.583 1.010 0.770) 1.397 8.063 ( 0.275 0.476 -1.017) 1.156 8.234 ( -4.328 -7.496 4.295) 9.663 9.146 ( 0.212 0.367 5.491) 5.507 9.308 ( -1.640 -2.840 4.231) 5.353 10.619 ( 1.908 3.305 1.970) 4.294 10.897 ( 11.891 20.597 -5.273) 24.360 12.010 ( -8.610 -14.913 -13.097) 21.635 13.352 ( 0.731 1.266 0.934) 1.735 ======================= Grid point 93 (20/70) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -3.937 6.818 4.787) 9.214 1.543 ( 0.354 -0.614 5.449) 5.495 1.549 ( -4.147 7.183 18.640) 20.402 1.675 ( 2.185 -3.785 24.974) 25.353 1.775 ( 3.136 -5.432 3.901) 7.386 1.925 ( 4.870 -8.435 3.109) 10.224 3.076 ( -6.914 11.976 -1.361) 13.895 3.310 ( 2.274 -3.939 -2.528) 5.204 3.508 ( 1.298 -2.248 4.192) 4.930 3.583 ( 1.282 -2.220 -6.721) 7.193 4.899 ( -2.980 5.161 -16.539) 17.580 5.005 ( 0.858 -1.487 -11.527) 11.654 5.164 ( 1.439 -2.493 25.178) 25.342 5.451 ( -1.158 2.006 7.094) 7.463 5.519 ( 2.022 -3.502 7.209) 8.266 7.113 ( 0.217 -0.375 -2.941) 2.973 7.903 ( -0.654 1.133 -6.252) 6.387 7.933 ( 0.461 -0.798 -6.613) 6.677 8.024 ( -1.347 2.333 0.571) 2.754 8.095 ( 0.453 -0.785 1.688) 1.916 8.119 ( 2.467 -4.274 2.446) 5.507 9.142 ( -2.566 4.444 5.296) 7.374 9.287 ( 4.444 -7.697 4.457) 9.943 10.653 ( -1.316 2.279 1.582) 3.071 11.192 ( -12.744 22.073 -6.856) 26.393 11.779 ( 10.700 -18.533 -10.951) 24.040 13.366 ( -0.295 0.511 0.835) 1.023 ======================= Grid point 146 (21/70) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 0.000 17.955) 17.955 0.684 ( 0.000 -0.000 17.955) 17.955 1.611 ( 0.000 0.000 27.728) 27.728 1.758 ( 0.000 0.000 12.204) 12.204 2.682 ( 0.000 -0.000 36.121) 36.121 3.140 ( 0.000 0.000 -2.721) 2.721 3.140 ( 0.000 0.000 -2.721) 2.721 3.330 ( 0.000 0.000 -3.982) 3.982 3.330 ( -0.000 0.000 -3.982) 3.982 3.826 ( 0.000 -0.000 7.428) 7.428 4.471 ( 0.000 0.000 -15.482) 15.482 4.471 ( 0.000 0.000 -15.482) 15.482 5.510 ( 0.000 0.000 -0.230) 0.230 5.510 ( 0.000 -0.000 -0.230) 0.230 7.250 ( 0.000 0.000 1.666) 1.666 7.386 ( 0.000 0.000 -9.371) 9.371 7.721 ( 0.000 0.000 -5.555) 5.555 7.721 ( 0.000 0.000 -5.555) 5.555 8.007 ( -0.000 0.000 -0.803) 0.803 8.007 ( -0.000 0.000 -0.803) 0.803 9.310 ( 0.000 -0.000 6.326) 6.326 9.310 ( 0.000 0.000 6.326) 6.326 9.880 ( 0.000 0.000 -15.609) 15.609 10.054 ( 0.000 0.000 -1.690) 1.690 10.054 ( 0.000 0.000 -1.690) 1.690 11.350 ( 0.000 0.000 -3.862) 3.862 13.306 ( 0.000 0.000 3.244) 3.244 ======================= Grid point 147 (22/70) ======================= q-point: ( 0.12 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 7.024 4.056 15.822) 17.780 0.914 ( 15.509 8.954 11.538) 21.303 1.676 ( 5.297 3.058 25.537) 26.259 1.763 ( 0.469 0.271 12.373) 12.385 2.656 ( -2.069 -1.195 35.929) 36.008 2.951 ( -12.015 -6.937 -1.490) 13.953 3.020 ( -7.665 -4.425 -2.297) 9.144 3.371 ( 0.786 0.454 -3.756) 3.864 3.409 ( 4.439 2.563 -4.087) 6.556 3.816 ( -0.887 -0.512 6.426) 6.507 4.461 ( -0.792 -0.457 -15.606) 15.633 4.533 ( 4.527 2.613 -15.807) 16.649 5.503 ( -0.545 -0.315 -0.053) 0.632 5.518 ( 0.705 0.407 -0.332) 0.879 6.896 ( -24.345 -14.056 15.137) 31.927 7.333 ( -4.090 -2.361 -8.600) 9.811 7.726 ( 0.366 0.211 -5.576) 5.592 7.752 ( 1.706 0.985 -6.167) 6.474 7.996 ( -0.903 -0.521 -0.819) 1.326 8.010 ( 0.501 0.289 -0.777) 0.968 9.188 ( -21.433 -12.374 6.564) 25.604 9.270 ( -2.887 -1.667 6.693) 7.477 9.439 ( 2.106 1.216 4.400) 5.027 10.081 ( 1.735 1.002 -1.838) 2.719 10.375 ( 8.643 4.990 -2.388) 10.262 11.626 ( 14.492 8.367 -21.398) 27.164 13.315 ( 0.769 0.444 3.267) 3.386 ======================= Grid point 148 (23/70) ======================= q-point: ( 0.25 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 10.426 6.019 12.085) 17.058 1.294 ( 14.063 8.119 7.397) 17.844 1.771 ( 0.559 0.323 13.224) 13.240 1.865 ( 8.984 5.187 17.839) 20.636 2.570 ( -6.445 -3.721 25.801) 26.853 2.655 ( -9.684 -5.591 10.373) 15.253 2.815 ( -8.692 -5.019 -1.385) 10.132 3.350 ( -2.014 -1.163 -2.368) 3.319 3.508 ( 3.551 2.050 -4.078) 5.783 3.782 ( -1.887 -1.090 5.331) 5.760 4.436 ( -1.149 -0.663 -16.068) 16.123 4.653 ( 4.733 2.733 -16.477) 17.360 5.486 ( -0.682 -0.393 0.350) 0.861 5.541 ( 0.971 0.561 -0.612) 1.277 6.333 ( -18.551 -10.711 28.094) 35.329 7.210 ( -5.525 -3.190 -7.129) 9.566 7.737 ( 0.512 0.296 -5.572) 5.603 7.789 ( 1.285 0.742 -6.091) 6.269 7.967 ( -1.322 -0.763 -1.190) 1.935 8.036 ( 1.661 0.959 -0.355) 1.951 8.742 ( -14.477 -8.358 7.078) 18.153 9.207 ( -2.036 -1.175 7.260) 7.631 9.593 ( 7.330 4.232 3.518) 9.166 10.122 ( 1.602 0.925 -2.020) 2.739 10.549 ( 6.667 3.849 1.053) 7.770 11.849 ( 3.781 2.183 -26.145) 26.507 13.342 ( 1.324 0.764 3.268) 3.608 ======================= Grid point 149 (24/70) ======================= q-point: ( 0.38 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 9.553 5.515 9.192) 14.359 1.563 ( 7.983 4.609 7.072) 11.619 1.776 ( -0.228 -0.131 13.419) 13.422 2.029 ( 1.496 0.864 9.270) 9.430 2.394 ( -2.602 -1.502 9.746) 10.199 2.525 ( -3.659 -2.112 28.572) 28.882 2.624 ( -6.329 -3.654 -0.762) 7.348 3.297 ( -1.904 -1.099 -0.287) 2.217 3.577 ( 1.998 1.154 -4.043) 4.655 3.729 ( -2.210 -1.276 6.144) 6.653 4.412 ( -0.728 -0.420 -16.778) 16.799 4.743 ( 2.476 1.430 -16.562) 16.807 5.475 ( -0.211 -0.122 0.343) 0.420 5.552 ( -0.229 -0.132 0.724) 0.771 6.039 ( -6.274 -3.622 28.459) 29.366 7.088 ( -3.976 -2.295 -5.999) 7.554 7.748 ( 0.370 0.214 -5.687) 5.703 7.811 ( 0.529 0.305 -5.895) 5.927 7.940 ( -0.821 -0.474 -1.807) 2.041 8.095 ( 3.231 1.865 0.677) 3.791 8.451 ( -9.736 -5.621 4.366) 12.061 9.175 ( -0.687 -0.397 7.693) 7.733 9.739 ( 4.181 2.414 2.630) 5.498 10.163 ( 1.715 0.990 -2.760) 3.397 10.699 ( 5.240 3.025 1.278) 6.184 11.858 ( -1.743 -1.006 -24.102) 24.186 13.373 ( 1.058 0.611 3.258) 3.480 ======================= Grid point 150 (25/70) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.000 0.000 8.133) 8.133 1.671 ( 0.000 0.000 3.809) 3.809 1.761 ( 0.000 0.000 15.585) 15.585 1.994 ( 0.000 0.000 6.896) 6.896 2.427 ( -0.000 -0.000 34.437) 34.437 2.455 ( 0.000 0.000 4.807) 4.807 2.542 ( 0.000 0.000 -0.933) 0.933 3.272 ( 0.000 0.000 0.808) 0.808 3.602 ( -0.000 -0.000 -4.055) 4.055 3.697 ( 0.000 0.000 7.265) 7.265 4.403 ( 0.000 0.000 -17.135) 17.135 4.773 ( 0.000 0.000 -16.379) 16.379 5.474 ( 0.000 0.000 -0.386) 0.386 5.543 ( 0.000 0.000 3.397) 3.397 5.975 ( 0.000 0.000 26.107) 26.107 7.037 ( 0.000 0.000 -5.605) 5.605 7.753 ( 0.000 0.000 -5.802) 5.802 7.817 ( 0.000 0.000 -5.881) 5.881 7.930 ( 0.000 0.000 -2.102) 2.102 8.165 ( -0.000 -0.000 1.930) 1.930 8.300 ( 0.000 0.000 2.585) 2.585 9.168 ( 0.000 0.000 7.844) 7.844 9.789 ( 0.000 0.000 2.468) 2.468 10.188 ( 0.000 0.000 -3.336) 3.336 10.770 ( 0.000 0.000 1.313) 1.313 11.826 ( 0.000 0.000 -23.099) 23.099 13.387 ( 0.000 0.000 3.259) 3.259 ======================= Grid point 156 (26/70) ======================= q-point: ( 0.12 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 5.628 9.748 13.003) 17.199 1.198 ( 8.826 15.288 7.877) 19.331 1.773 ( 0.379 0.656 12.629) 12.652 1.801 ( 4.866 8.429 20.750) 22.919 2.607 ( -2.065 -3.576 34.776) 35.020 2.695 ( -8.702 -15.072 0.164) 17.405 2.905 ( -3.533 -6.119 -0.941) 7.128 3.382 ( -0.281 -0.486 -2.160) 2.231 3.459 ( 1.360 2.355 -4.695) 5.426 3.792 ( -1.015 -1.758 5.451) 5.817 4.453 ( -0.136 -0.235 -15.886) 15.888 4.614 ( 2.577 4.463 -16.407) 17.197 5.491 ( -0.381 -0.660 0.288) 0.815 5.535 ( 0.644 1.116 -0.643) 1.440 6.462 ( -12.849 -22.254 26.223) 36.715 7.244 ( -3.183 -5.513 -7.547) 9.873 7.733 ( 0.259 0.449 -5.572) 5.596 7.780 ( 0.824 1.426 -6.150) 6.367 7.997 ( -0.009 -0.016 -0.414) 0.415 8.009 ( 0.157 0.271 -1.063) 1.108 8.831 ( -9.347 -16.189 7.965) 20.320 9.314 ( -0.974 -1.687 6.245) 6.542 9.413 ( 1.481 2.565 5.078) 5.879 10.191 ( 4.552 7.885 -2.917) 9.561 10.482 ( 3.018 5.228 0.821) 6.092 11.809 ( 3.310 5.733 -25.997) 26.827 13.334 ( 0.741 1.284 3.269) 3.589 ======================= Grid point 157 (27/70) ======================= q-point: ( 0.25 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 8.242 9.360 9.686) 15.791 1.480 ( 7.610 8.355 7.440) 13.531 1.786 ( -0.033 1.011 13.136) 13.175 1.987 ( 5.048 4.979 12.635) 14.489 2.383 ( -6.784 -13.613 2.617) 15.433 2.515 ( -2.837 -4.957 31.347) 31.863 2.795 ( -5.325 2.473 2.827) 6.516 3.341 ( -3.232 -0.116 -1.340) 3.501 3.513 ( 3.669 -1.252 -3.972) 5.551 3.742 ( -1.780 -2.739 5.486) 6.385 4.450 ( -1.280 2.004 -16.553) 16.723 4.698 ( 2.999 1.146 -16.926) 17.228 5.480 ( -0.282 -0.039 0.667) 0.725 5.557 ( 0.252 0.915 -0.947) 1.341 6.088 ( -7.741 -11.242 29.959) 32.921 7.126 ( -3.552 -4.182 -6.382) 8.416 7.744 ( 0.428 0.487 -5.570) 5.607 7.804 ( 0.564 0.453 -5.968) 6.012 7.978 ( -2.258 1.755 -0.817) 2.975 8.045 ( 3.250 0.042 -0.114) 3.253 8.532 ( -8.297 -10.464 5.671) 14.508 9.241 ( -5.005 2.688 6.960) 8.984 9.516 ( 9.508 -7.105 4.309) 12.628 10.350 ( -2.593 17.185 -4.179) 17.875 10.617 ( 7.252 2.803 0.871) 7.824 11.834 ( -0.523 -4.498 -24.150) 24.571 13.365 ( 0.963 1.357 3.251) 3.652 ======================= Grid point 158 (28/70) ======================= q-point: ( 0.38 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 4.598 6.845 7.366) 11.057 1.640 ( 3.684 2.078 5.184) 6.691 1.787 ( -1.339 1.331 14.246) 14.371 1.994 ( -2.551 -3.766 7.847) 9.070 2.237 ( 4.660 -11.643 4.529) 13.334 2.435 ( -1.345 -1.707 34.105) 34.174 2.778 ( -5.966 12.066 0.519) 13.470 3.286 ( -1.831 -0.364 -0.273) 1.887 3.555 ( 3.044 -2.924 -3.742) 5.640 3.685 ( -0.618 -2.687 7.128) 7.643 4.449 ( -2.183 3.765 -17.228) 17.769 4.742 ( 2.110 -1.656 -16.868) 17.080 5.483 ( -0.152 1.037 -0.030) 1.048 5.554 ( -0.953 0.247 1.459) 1.760 5.938 ( 0.037 -5.652 28.029) 28.593 7.045 ( -1.579 -1.528 -5.702) 6.110 7.755 ( 0.062 0.531 -5.710) 5.735 7.811 ( 0.315 -0.345 -5.898) 5.917 7.962 ( -1.891 2.404 -1.178) 3.278 8.125 ( 4.550 1.038 1.350) 4.858 8.312 ( -5.108 -7.167 3.405) 9.437 9.202 ( -2.367 2.458 7.385) 8.135 9.583 ( 8.037 -10.786 3.935) 14.015 10.440 ( -7.862 17.968 -4.408) 20.102 10.769 ( 3.095 4.741 -0.485) 5.682 11.751 ( 1.571 -9.438 -22.002) 23.992 13.390 ( 0.255 0.923 3.241) 3.380 ======================= Grid point 165 (29/70) ======================= q-point: ( 0.25 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 5.876 10.177 6.514) 13.436 1.613 ( 2.174 3.765 6.004) 7.412 1.811 ( 0.793 1.373 13.529) 13.621 2.013 ( -1.691 -2.929 10.071) 10.623 2.111 ( -6.015 -10.419 3.778) 12.609 2.439 ( -1.281 -2.218 34.335) 34.430 2.911 ( 4.566 7.908 1.043) 9.191 3.316 ( -1.666 -2.886 -2.202) 3.994 3.485 ( -0.448 -0.776 -2.882) 3.018 3.675 ( -1.828 -3.166 6.923) 7.829 4.508 ( 1.771 3.067 -17.252) 17.612 4.697 ( -0.601 -1.041 -17.463) 17.504 5.491 ( 0.671 1.163 0.619) 1.479 5.569 ( -0.087 -0.151 -1.706) 1.715 5.898 ( -3.634 -6.295 30.921) 31.764 7.053 ( -1.437 -2.489 -5.808) 6.480 7.759 ( 0.487 0.843 -5.594) 5.678 7.805 ( -0.184 -0.318 -5.939) 5.950 8.032 ( 1.120 1.941 1.219) 2.551 8.047 ( 0.950 1.645 -0.552) 1.978 8.322 ( -5.314 -9.203 4.081) 11.384 9.275 ( 0.066 0.114 6.670) 6.671 9.408 ( -1.374 -2.380 5.246) 5.922 10.656 ( 1.652 2.862 1.163) 3.503 10.750 ( 9.985 17.294 -8.970) 21.891 11.660 ( -6.456 -11.182 -20.468) 24.200 13.393 ( 0.653 1.132 3.223) 3.478 ======================= Grid point 166 (30/70) ======================= q-point: ( 0.38 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -3.150 5.456 4.591) 7.795 1.636 ( 1.184 -2.051 3.307) 4.068 1.837 ( -1.827 3.165 14.156) 14.620 1.922 ( 1.015 -1.758 9.682) 9.893 2.015 ( 4.776 -8.272 6.192) 11.383 2.416 ( 0.213 -0.369 37.196) 37.198 3.036 ( -6.174 10.693 -2.479) 12.594 3.253 ( 2.078 -3.600 -2.470) 4.835 3.481 ( 1.648 -2.854 -2.341) 4.042 3.636 ( 0.846 -1.465 8.436) 8.604 4.550 ( -2.941 5.093 -17.695) 18.647 4.677 ( 2.339 -4.052 -17.577) 18.189 5.516 ( -0.995 1.724 -0.927) 2.196 5.555 ( 0.198 -0.344 -0.402) 0.565 5.832 ( 1.932 -3.346 31.105) 31.344 7.026 ( 0.211 -0.366 -5.611) 5.627 7.772 ( -0.534 0.925 -5.726) 5.825 7.798 ( 0.481 -0.833 -5.878) 5.956 8.035 ( -2.630 4.556 0.520) 5.286 8.131 ( 1.011 -1.752 1.589) 2.572 8.173 ( 2.553 -4.422 2.806) 5.826 9.268 ( -2.141 3.708 6.636) 7.897 9.392 ( 3.911 -6.773 5.484) 9.552 10.680 ( -2.054 3.558 0.575) 4.148 11.005 ( -9.561 16.560 -11.079) 22.099 11.478 ( 8.663 -15.005 -18.108) 25.061 13.406 ( -0.272 0.471 3.209) 3.254 ======================= Grid point 219 (31/70) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.000 0.000 19.343) 19.343 1.060 ( 0.000 0.000 19.343) 19.343 2.010 ( 0.000 0.000 12.316) 12.316 2.082 ( 0.000 0.000 20.006) 20.006 3.078 ( 0.000 -0.000 -3.196) 3.196 3.078 ( 0.000 0.000 -3.196) 3.196 3.231 ( 0.000 0.000 -5.911) 5.911 3.231 ( 0.000 0.000 -5.911) 5.911 3.449 ( 0.000 0.000 37.790) 37.790 4.009 ( 0.000 0.000 10.503) 10.503 4.148 ( 0.000 0.000 -16.250) 16.250 4.148 ( 0.000 0.000 -16.250) 16.250 5.425 ( 0.000 -0.000 -8.055) 8.055 5.425 ( -0.000 0.000 -8.055) 8.055 7.164 ( 0.000 -0.000 -12.395) 12.395 7.298 ( 0.000 0.000 3.124) 3.124 7.659 ( 0.000 -0.000 -0.418) 0.418 7.659 ( 0.000 -0.000 -0.418) 0.418 7.986 ( 0.000 0.000 -1.129) 1.129 7.986 ( 0.000 0.000 -1.129) 1.129 9.428 ( 0.000 -0.000 5.113) 5.113 9.428 ( 0.000 -0.000 5.113) 5.113 9.536 ( 0.000 -0.000 -17.993) 17.993 10.016 ( 0.000 0.000 -2.028) 2.028 10.016 ( -0.000 0.000 -2.028) 2.028 11.263 ( 0.000 -0.000 -4.554) 4.554 13.361 ( 0.000 0.000 2.015) 2.015 ======================= Grid point 220 (32/70) ======================= q-point: ( 0.12 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 4.765 2.751 18.233) 19.045 1.184 ( 9.256 5.344 15.209) 18.589 2.019 ( 0.654 0.377 12.463) 12.485 2.118 ( 2.900 1.675 19.014) 19.307 2.904 ( -11.041 -6.374 -2.383) 12.969 2.959 ( -7.237 -4.178 -3.089) 8.909 3.235 ( -2.144 -1.238 -0.081) 2.477 3.312 ( 4.392 2.536 -5.516) 7.493 3.478 ( 2.153 1.243 32.425) 32.520 3.973 ( -2.003 -1.157 7.893) 8.225 4.138 ( -0.825 -0.477 -16.170) 16.199 4.214 ( 4.194 2.421 -14.502) 15.289 5.419 ( -0.440 -0.254 -8.039) 8.055 5.428 ( 0.313 0.181 -8.382) 8.390 7.106 ( -12.616 -7.284 5.442) 15.551 7.129 ( -3.813 -2.201 -9.148) 10.153 7.663 ( 0.323 0.187 -0.445) 0.581 7.674 ( 1.106 0.639 -1.220) 1.766 7.979 ( -0.714 -0.412 -0.926) 1.240 7.999 ( 1.008 0.582 -0.322) 1.207 9.215 ( -16.886 -9.749 -3.910) 19.887 9.396 ( -2.358 -1.361 5.517) 6.152 9.501 ( 4.772 2.755 2.635) 6.108 10.039 ( 1.519 0.877 -2.248) 2.852 10.258 ( 12.093 6.982 -7.857) 16.022 11.317 ( 3.587 2.071 -10.561) 11.344 13.375 ( 1.114 0.643 2.383) 2.708 ======================= Grid point 221 (33/70) ======================= q-point: ( 0.25 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 7.752 4.476 15.619) 18.002 1.443 ( 10.707 6.181 8.475) 14.989 2.038 ( 0.861 0.497 12.919) 12.957 2.213 ( 4.437 2.562 16.265) 17.053 2.622 ( -11.012 -6.358 -0.584) 12.729 2.772 ( -7.741 -4.470 -2.057) 9.173 3.129 ( -6.019 -3.475 5.018) 8.572 3.406 ( 3.145 1.816 -4.495) 5.779 3.529 ( 1.766 1.019 27.248) 27.325 3.929 ( -1.619 -0.934 8.261) 8.470 4.110 ( -1.378 -0.796 -16.047) 16.125 4.316 ( 3.842 2.218 -16.175) 16.772 5.405 ( -0.639 -0.369 -8.047) 8.081 5.439 ( 0.470 0.271 -9.202) 9.218 6.766 ( -12.543 -7.242 15.913) 21.517 7.037 ( -4.166 -2.405 -9.674) 10.804 7.672 ( 0.330 0.191 -0.696) 0.794 7.705 ( 1.296 0.748 -1.859) 2.387 7.951 ( -1.459 -0.842 -0.495) 1.755 8.036 ( 2.198 1.269 0.531) 2.594 8.830 ( -14.363 -8.293 1.610) 16.663 9.344 ( -1.594 -0.920 6.106) 6.377 9.644 ( 6.243 3.605 1.609) 7.387 10.074 ( 1.295 0.748 -2.554) 2.960 10.507 ( 8.666 5.004 -5.507) 11.423 11.384 ( 1.130 0.653 -18.988) 19.032 13.411 ( 1.693 0.977 3.145) 3.703 ======================= Grid point 222 (34/70) ======================= q-point: ( 0.38 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 7.760 4.480 12.863) 15.676 1.652 ( 5.692 3.286 3.787) 7.585 2.056 ( 0.508 0.293 13.593) 13.606 2.245 ( -3.938 -2.273 10.460) 11.406 2.478 ( 1.288 0.744 2.892) 3.252 2.610 ( -4.732 -2.732 0.392) 5.478 2.965 ( -6.930 -4.001 5.874) 9.927 3.462 ( 1.518 0.877 -0.862) 1.954 3.563 ( 1.037 0.599 23.037) 23.068 3.895 ( -1.079 -0.623 9.925) 10.003 4.079 ( -1.041 -0.601 -16.116) 16.161 4.390 ( 2.105 1.216 -18.057) 18.220 5.391 ( -0.451 -0.260 -8.128) 8.145 5.448 ( 0.272 0.157 -9.938) 9.943 6.548 ( -5.292 -3.055 20.814) 21.692 6.943 ( -3.180 -1.836 -8.211) 8.995 7.677 ( 0.124 0.072 -1.158) 1.167 7.730 ( 0.702 0.405 -1.778) 1.954 7.916 ( -1.183 -0.683 -0.538) 1.468 8.110 ( 3.881 2.241 1.009) 4.594 8.523 ( -10.686 -6.170 2.771) 12.647 9.321 ( -0.443 -0.256 6.492) 6.512 9.772 ( 3.792 2.190 0.581) 4.418 10.103 ( 1.023 0.591 -3.073) 3.292 10.690 ( 6.239 3.602 -2.612) 7.663 11.366 ( -2.148 -1.240 -23.394) 23.525 13.449 ( 1.270 0.733 3.765) 4.041 ======================= Grid point 223 (35/70) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 0.000 0.000 12.179) 12.179 1.709 ( 0.000 0.000 1.190) 1.190 2.062 ( 0.000 0.000 14.160) 14.160 2.166 ( 0.000 0.000 8.458) 8.458 2.503 ( 0.000 0.000 -1.116) 1.116 2.590 ( 0.000 0.000 6.816) 6.816 2.852 ( 0.000 0.000 5.788) 5.788 3.480 ( 0.000 0.000 1.516) 1.516 3.576 ( 0.000 0.000 20.561) 20.561 3.881 ( 0.000 0.000 10.829) 10.829 4.066 ( 0.000 0.000 -16.202) 16.202 4.416 ( 0.000 0.000 -18.724) 18.724 5.385 ( 0.000 0.000 -8.186) 8.186 5.451 ( 0.000 0.000 -10.151) 10.151 6.489 ( 0.000 0.000 22.214) 22.214 6.901 ( 0.000 0.000 -7.707) 7.707 7.679 ( 0.000 0.000 -1.377) 1.377 7.739 ( 0.000 0.000 -1.567) 1.567 7.901 ( 0.000 0.000 -0.755) 0.755 8.192 ( 0.000 0.000 0.850) 0.850 8.357 ( 0.000 0.000 3.171) 3.171 9.316 ( 0.000 0.000 6.631) 6.631 9.818 ( 0.000 0.000 0.368) 0.368 10.117 ( 0.000 0.000 -3.507) 3.507 10.776 ( 0.000 0.000 -0.742) 0.742 11.327 ( 0.000 0.000 -25.438) 25.438 13.466 ( 0.000 0.000 3.987) 3.987 ======================= Grid point 229 (36/70) ======================= q-point: ( 0.12 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 3.968 6.873 16.324) 18.151 1.374 ( 6.476 11.217 10.239) 16.511 2.034 ( 0.585 1.014 12.707) 12.760 2.184 ( 2.481 4.298 17.209) 17.910 2.690 ( -7.536 -13.053 -0.690) 15.088 2.815 ( -4.263 -7.383 -2.473) 8.877 3.237 ( -1.352 -2.342 6.820) 7.336 3.312 ( 0.246 0.425 -4.665) 4.691 3.531 ( 1.657 2.869 25.081) 25.299 3.937 ( -1.142 -1.978 7.820) 8.147 4.129 ( -0.260 -0.451 -16.132) 16.140 4.283 ( 2.048 3.547 -15.424) 15.958 5.410 ( -0.305 -0.529 -8.027) 8.050 5.435 ( 0.251 0.435 -8.983) 8.997 6.851 ( -8.255 -14.297 14.155) 21.747 7.061 ( -2.389 -4.138 -10.383) 11.429 7.669 ( 0.253 0.437 -0.451) 0.677 7.696 ( 0.703 1.218 -1.897) 2.361 7.984 ( 0.261 0.452 -0.746) 0.910 8.003 ( 0.268 0.464 0.536) 0.758 8.922 ( -8.754 -15.162 1.001) 17.536 9.420 ( -0.438 -0.759 4.332) 4.419 9.507 ( 1.197 2.074 4.103) 4.750 10.125 ( 3.556 6.159 -3.467) 7.911 10.426 ( 4.555 7.890 -6.329) 11.093 11.371 ( 1.071 1.855 -16.951) 17.086 13.400 ( 0.961 1.665 2.933) 3.507 ======================= Grid point 230 (37/70) ======================= q-point: ( 0.25 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 6.480 6.485 13.365) 16.207 1.596 ( 5.881 7.080 5.624) 10.787 2.057 ( 0.500 1.242 13.165) 13.233 2.266 ( 0.685 1.401 13.863) 13.951 2.424 ( -4.762 -11.514 1.731) 12.579 2.692 ( -3.001 -1.026 -1.137) 3.370 3.112 ( -9.530 0.656 6.714) 11.677 3.355 ( 5.522 -4.951 -1.113) 7.499 3.579 ( 0.501 2.491 21.848) 21.995 3.897 ( -0.920 -1.911 9.156) 9.399 4.118 ( -1.498 1.463 -16.199) 16.334 4.348 ( 2.524 0.499 -17.299) 17.490 5.399 ( -0.449 -0.089 -8.133) 8.146 5.445 ( 0.306 0.249 -9.793) 9.801 6.590 ( -5.970 -8.375 19.844) 22.351 6.971 ( -2.695 -3.348 -8.784) 9.779 7.679 ( 0.123 0.548 -0.682) 0.884 7.719 ( 0.809 0.470 -2.088) 2.288 7.969 ( -2.894 2.517 -0.058) 3.835 8.051 ( 4.056 0.174 0.698) 4.119 8.617 ( -9.171 -11.023 2.594) 14.572 9.371 ( -3.797 2.223 5.729) 7.224 9.591 ( 7.764 -5.413 3.092) 9.957 10.251 ( -1.805 13.455 -5.368) 14.598 10.592 ( 7.525 3.082 -3.864) 9.003 11.363 ( -1.203 -3.345 -21.183) 21.479 13.439 ( 1.176 1.577 3.570) 4.076 ======================= Grid point 231 (38/70) ======================= q-point: ( 0.38 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 4.788 4.258 10.927) 12.667 1.704 ( 1.039 1.084 2.698) 3.088 2.075 ( -0.111 1.597 13.752) 13.845 2.166 ( -3.383 -4.995 7.358) 9.515 2.349 ( 3.583 -8.034 6.939) 11.204 2.729 ( 0.786 10.218 1.036) 10.300 2.933 ( -9.707 0.119 5.744) 11.280 3.391 ( 4.658 -6.248 1.121) 7.873 3.603 ( -0.429 1.889 20.315) 20.407 3.869 ( 0.025 -1.615 10.622) 10.744 4.108 ( -2.126 3.149 -16.319) 16.755 4.382 ( 2.098 -2.009 -18.528) 18.755 5.394 ( -0.455 0.545 -8.369) 8.399 5.449 ( 0.161 -0.120 -10.151) 10.152 6.468 ( -0.614 -4.171 22.429) 22.822 6.908 ( -1.236 -1.292 -7.821) 8.023 7.684 ( -0.236 0.620 -1.129) 1.310 7.733 ( 0.476 -0.189 -1.581) 1.662 7.947 ( -2.679 3.389 -0.195) 4.324 8.147 ( 5.140 1.282 0.905) 5.375 8.374 ( -5.784 -7.596 2.823) 9.956 9.343 ( -1.809 1.964 6.318) 6.859 9.650 ( 6.608 -8.615 2.683) 11.184 10.327 ( -6.827 15.616 -6.413) 18.210 10.746 ( 4.913 2.001 -2.100) 5.706 11.282 ( -0.020 -6.999 -23.434) 24.456 13.468 ( 0.346 0.973 3.937) 4.070 ======================= Grid point 238 (39/70) ======================= q-point: ( 0.25 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 3.983 6.899 10.006) 12.790 1.699 ( 1.315 2.278 3.937) 4.735 2.085 ( 0.545 0.943 12.537) 12.585 2.188 ( -4.732 -8.196 4.212) 10.359 2.257 ( -1.653 -2.863 12.812) 13.232 2.765 ( 4.238 7.340 1.256) 8.569 3.102 ( -1.878 -3.252 8.365) 9.169 3.250 ( -2.073 -3.591 -4.176) 5.885 3.617 ( 0.651 1.128 21.298) 21.338 3.859 ( -0.876 -1.517 10.751) 10.893 4.161 ( 1.362 2.359 -16.968) 17.185 4.336 ( -0.803 -1.391 -18.144) 18.215 5.404 ( 0.276 0.477 -8.551) 8.569 5.446 ( -0.126 -0.218 -10.160) 10.163 6.448 ( -2.735 -4.737 22.701) 23.351 6.913 ( -1.157 -2.005 -7.962) 8.291 7.693 ( 0.400 0.693 -0.631) 1.019 7.724 ( 0.012 0.022 -1.830) 1.830 8.044 ( 1.000 1.732 0.391) 2.038 8.054 ( 1.713 2.968 0.821) 3.524 8.390 ( -5.882 -10.187 2.552) 12.037 9.401 ( 0.102 0.177 5.602) 5.605 9.508 ( -1.060 -1.835 4.505) 4.978 10.551 ( 7.470 12.939 -10.389) 18.197 10.648 ( 1.949 3.376 -2.246) 4.499 11.234 ( -4.983 -8.631 -20.676) 22.953 13.471 ( 0.716 1.241 3.886) 4.142 ======================= Grid point 239 (40/70) ======================= q-point: ( 0.38 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -1.417 2.454 7.717) 8.221 1.700 ( 0.460 -0.796 3.735) 3.847 2.063 ( 1.811 -3.137 4.439) 5.729 2.126 ( -1.502 2.602 14.019) 14.337 2.217 ( 2.570 -4.451 12.432) 13.453 2.924 ( -1.513 2.620 9.151) 9.638 2.984 ( -5.179 8.971 -2.467) 10.648 3.223 ( 5.351 -9.268 -1.770) 10.847 3.628 ( -0.337 0.584 21.464) 21.475 3.841 ( 0.440 -0.762 11.658) 11.691 4.194 ( -2.579 4.467 -17.440) 18.186 4.313 ( 2.349 -4.068 -18.446) 19.035 5.412 ( -0.615 1.066 -9.053) 9.136 5.440 ( 0.438 -0.758 -9.977) 10.016 6.398 ( 1.119 -1.939 23.685) 23.791 6.891 ( 0.193 -0.334 -7.666) 7.675 7.702 ( -0.537 0.930 -0.930) 1.421 7.724 ( 0.371 -0.643 -1.202) 1.413 8.043 ( -3.040 5.266 0.295) 6.088 8.154 ( 0.889 -1.541 0.737) 1.926 8.229 ( 2.775 -4.806 2.704) 6.173 9.395 ( -1.724 2.986 5.816) 6.761 9.496 ( 3.189 -5.524 4.700) 7.923 10.642 ( -6.436 11.148 -6.040) 14.219 10.791 ( -2.038 3.529 -7.956) 8.939 11.083 ( 6.164 -10.676 -20.322) 23.769 13.485 ( -0.272 0.470 3.989) 4.026 ======================= Grid point 292 (41/70) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 -0.000 20.366) 20.366 1.461 ( 0.000 0.000 20.366) 20.366 2.237 ( 0.000 0.000 9.871) 9.871 2.433 ( 0.000 0.000 14.911) 14.911 3.018 ( 0.000 0.000 -2.612) 2.612 3.018 ( 0.000 -0.000 -2.612) 2.612 3.089 ( 0.000 0.000 -8.209) 8.209 3.089 ( 0.000 0.000 -8.209) 8.209 3.826 ( 0.000 0.000 -15.422) 15.422 3.826 ( 0.000 0.000 -15.422) 15.422 4.145 ( 0.000 0.000 30.364) 30.364 4.240 ( 0.000 0.000 12.133) 12.133 5.210 ( 0.000 -0.000 -12.337) 12.337 5.210 ( 0.000 0.000 -12.337) 12.337 6.900 ( 0.000 0.000 -13.452) 13.452 7.380 ( 0.000 0.000 5.134) 5.134 7.695 ( -0.000 0.000 3.561) 3.561 7.695 ( 0.000 0.000 3.561) 3.561 7.964 ( 0.000 -0.000 -1.059) 1.059 7.964 ( 0.000 0.000 -1.059) 1.059 9.176 ( 0.000 -0.000 -17.292) 17.292 9.511 ( 0.000 0.000 3.189) 3.189 9.511 ( 0.000 0.000 3.189) 3.189 9.976 ( 0.000 0.000 -1.876) 1.876 9.976 ( 0.000 -0.000 -1.876) 1.876 11.175 ( 0.000 0.000 -4.063) 4.063 13.384 ( 0.000 0.000 0.250) 0.250 ======================= Grid point 293 (42/70) ======================= q-point: ( 0.12 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 3.302 1.907 19.558) 19.926 1.520 ( 4.514 2.606 17.831) 18.577 2.248 ( 0.856 0.494 9.962) 10.011 2.452 ( 1.464 0.845 13.960) 14.062 2.850 ( -9.640 -5.565 -2.919) 11.507 2.892 ( -6.643 -3.835 -3.587) 8.468 3.141 ( 0.469 0.271 -5.958) 5.982 3.189 ( 4.574 2.641 -6.604) 8.456 3.818 ( -0.691 -0.399 -15.321) 15.342 3.845 ( 1.524 0.880 -15.250) 15.351 4.151 ( 0.431 0.249 30.155) 30.159 4.235 ( -0.475 -0.274 11.182) 11.196 5.204 ( -0.475 -0.274 -12.398) 12.410 5.207 ( -0.227 -0.131 -12.665) 12.667 6.877 ( -1.802 -1.041 -12.698) 12.868 7.249 ( -9.111 -5.260 6.262) 12.244 7.698 ( 0.093 0.054 3.481) 3.483 7.700 ( 0.452 0.261 3.407) 3.447 7.959 ( -0.400 -0.231 -0.951) 1.057 8.000 ( 2.433 1.405 0.570) 2.867 9.053 ( -8.813 -5.088 -11.231) 15.156 9.489 ( -1.699 -0.981 3.688) 4.177 9.552 ( 3.520 2.032 2.241) 4.641 9.994 ( 1.226 0.708 -2.121) 2.550 10.109 ( 9.058 5.229 -6.251) 12.185 11.157 ( -1.506 -0.869 -5.974) 6.222 13.404 ( 1.590 0.918 0.445) 1.889 ======================= Grid point 294 (43/70) ======================= q-point: ( 0.25 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 5.148 2.972 16.756) 17.779 1.655 ( 6.010 3.470 12.948) 14.690 2.275 ( 1.279 0.738 10.245) 10.351 2.496 ( 1.755 1.013 10.479) 10.673 2.605 ( -9.786 -5.650 -0.532) 11.313 2.736 ( -5.518 -3.186 -0.952) 6.442 3.096 ( -3.850 -2.223 -3.806) 5.852 3.286 ( 3.422 1.976 -6.579) 7.674 3.794 ( -1.212 -0.700 -15.040) 15.105 3.897 ( 2.628 1.517 -14.554) 14.867 4.161 ( 0.227 0.131 28.957) 28.959 4.214 ( -1.235 -0.713 9.699) 9.803 5.188 ( -0.742 -0.428 -12.619) 12.648 5.200 ( -0.295 -0.170 -13.421) 13.426 6.818 ( -2.860 -1.651 -10.656) 11.156 7.026 ( -7.895 -4.558 9.538) 13.194 7.696 ( -0.242 -0.140 2.566) 2.581 7.718 ( 0.936 0.540 2.869) 3.066 7.942 ( -1.027 -0.593 -0.468) 1.275 8.066 ( 2.909 1.679 2.582) 4.236 8.807 ( -10.702 -6.179 -3.924) 12.965 9.449 ( -1.231 -0.711 4.338) 4.565 9.663 ( 4.986 2.879 0.401) 5.772 10.023 ( 1.071 0.618 -2.408) 2.707 10.345 ( 9.746 5.627 -9.479) 14.714 11.096 ( -3.683 -2.126 -10.060) 10.922 13.453 ( 2.245 1.296 0.849) 2.728 ======================= Grid point 295 (44/70) ======================= q-point: ( 0.38 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 3.263 1.884 9.049) 9.803 1.793 ( 5.170 2.985 13.022) 14.325 2.304 ( 0.921 0.532 10.587) 10.640 2.393 ( -6.846 -3.952 4.036) 8.876 2.505 ( -1.772 -1.023 -0.425) 2.090 2.684 ( 2.044 1.180 6.856) 7.251 2.973 ( -5.869 -3.389 -1.474) 6.936 3.352 ( 1.943 1.122 -6.586) 6.958 3.766 ( -0.950 -0.549 -14.745) 14.785 3.966 ( 2.845 1.643 -13.913) 14.296 4.150 ( -1.384 -0.799 17.465) 17.538 4.186 ( -0.642 -0.371 19.070) 19.084 5.172 ( -0.542 -0.313 -12.856) 12.872 5.193 ( -0.235 -0.136 -14.200) 14.203 6.756 ( -1.868 -1.078 -8.470) 8.740 6.889 ( -3.552 -2.051 11.800) 12.492 7.690 ( -0.198 -0.114 1.920) 1.934 7.741 ( 0.838 0.484 2.541) 2.718 7.913 ( -1.193 -0.689 0.040) 1.378 8.144 ( 3.536 2.041 2.529) 4.803 8.561 ( -8.866 -5.119 0.967) 10.284 9.432 ( -0.277 -0.160 4.560) 4.571 9.768 ( 3.245 1.873 -0.797) 3.831 10.044 ( 0.646 0.373 -2.627) 2.731 10.573 ( 8.979 5.184 -9.626) 14.148 10.975 ( -6.172 -3.564 -13.846) 15.573 13.502 ( 1.585 0.915 1.163) 2.169 ======================= Grid point 296 (45/70) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.000 0.000 4.125) 4.125 1.870 ( 0.000 0.000 15.107) 15.107 2.293 ( 0.000 0.000 3.918) 3.918 2.321 ( 0.000 0.000 11.225) 11.225 2.474 ( 0.000 0.000 -1.386) 1.386 2.756 ( 0.000 0.000 9.088) 9.088 2.861 ( 0.000 0.000 -1.840) 1.840 3.377 ( 0.000 0.000 -6.580) 6.580 3.753 ( 0.000 0.000 -14.627) 14.627 4.011 ( 0.000 0.000 -15.709) 15.709 4.120 ( 0.000 0.000 12.359) 12.359 4.181 ( 0.000 0.000 25.480) 25.480 5.165 ( 0.000 0.000 -12.953) 12.953 5.190 ( 0.000 0.000 -14.529) 14.529 6.734 ( 0.000 0.000 -8.661) 8.661 6.846 ( 0.000 0.000 13.516) 13.516 7.688 ( 0.000 0.000 1.814) 1.814 7.752 ( 0.000 0.000 2.593) 2.593 7.896 ( 0.000 0.000 0.101) 0.101 8.208 ( 0.000 0.000 0.861) 0.861 8.429 ( 0.000 0.000 4.012) 4.012 9.430 ( 0.000 0.000 4.613) 4.613 9.808 ( 0.000 0.000 -1.132) 1.132 10.053 ( 0.000 0.000 -2.804) 2.804 10.748 ( 0.000 0.000 -1.786) 1.786 10.834 ( 0.000 0.000 -22.886) 22.886 13.522 ( 0.000 0.000 1.268) 1.268 ======================= Grid point 302 (46/70) ======================= q-point: ( 0.12 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 2.679 4.640 18.112) 18.888 1.618 ( 3.510 6.079 13.842) 15.520 2.267 ( 0.740 1.281 10.109) 10.217 2.485 ( 1.189 2.059 11.901) 12.136 2.668 ( -6.360 -11.017 -1.335) 12.791 2.765 ( -3.494 -6.051 -1.747) 7.202 3.190 ( 0.197 0.341 -4.813) 4.830 3.200 ( 0.549 0.951 -6.352) 6.446 3.809 ( -0.293 -0.507 -15.191) 15.202 3.873 ( 1.048 1.815 -14.792) 14.940 4.160 ( 0.334 0.579 29.719) 29.727 4.220 ( -0.702 -1.216 9.700) 9.801 5.194 ( -0.357 -0.619 -12.491) 12.511 5.201 ( -0.191 -0.331 -13.257) 13.263 6.837 ( -1.492 -2.584 -11.464) 11.846 7.077 ( -5.431 -9.408 8.858) 14.017 7.704 ( 0.147 0.254 2.359) 2.377 7.706 ( 0.247 0.428 3.541) 3.575 7.968 ( 0.433 0.751 -0.882) 1.237 8.032 ( 0.935 1.619 2.422) 3.060 8.874 ( -6.230 -10.791 -5.621) 13.670 9.493 ( -0.110 -0.191 3.025) 3.033 9.576 ( 1.071 1.855 2.733) 3.472 10.055 ( 2.500 4.330 -3.352) 6.020 10.262 ( 4.946 8.567 -8.727) 13.191 11.117 ( -1.767 -3.060 -8.882) 9.559 13.439 ( 1.287 2.230 0.736) 2.678 ======================= Grid point 303 (47/70) ======================= q-point: ( 0.25 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 3.857 3.980 14.608) 15.624 1.744 ( 3.729 4.109 9.793) 11.256 2.295 ( 0.733 0.813 9.894) 9.954 2.436 ( -6.171 -8.939 1.932) 11.033 2.516 ( -0.143 -0.347 6.628) 6.638 2.687 ( -0.224 0.449 2.655) 2.702 3.099 ( -8.266 1.598 -3.259) 9.027 3.267 ( 5.478 -3.719 -5.770) 8.783 3.795 ( -1.372 0.853 -15.066) 15.152 3.922 ( 2.709 0.854 -14.190) 14.472 4.166 ( -0.834 0.160 24.214) 24.229 4.187 ( -0.571 -1.725 13.018) 13.144 5.180 ( -0.582 -0.331 -12.798) 12.816 5.195 ( -0.138 -0.273 -13.956) 13.960 6.778 ( -2.045 -1.987 -9.529) 9.946 6.909 ( -3.472 -5.798 11.709) 13.519 7.702 ( -0.659 0.765 2.145) 2.371 7.725 ( 1.246 0.162 2.711) 2.989 7.971 ( -2.575 3.196 -0.026) 4.104 8.083 ( 3.941 -0.083 2.741) 4.801 8.634 ( -7.547 -9.649 -1.021) 12.292 9.469 ( -2.510 1.847 4.047) 5.108 9.642 ( 5.688 -3.180 1.998) 6.816 10.143 ( -1.197 9.226 -5.189) 10.653 10.454 ( 8.415 4.554 -9.451) 13.449 11.023 ( -4.087 -4.959 -12.131) 13.728 13.489 ( 1.494 1.907 1.053) 2.641 ======================= Grid point 304 (48/70) ======================= q-point: ( 0.38 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.734 2.050 6.294) 6.660 1.836 ( 3.284 0.670 12.790) 13.222 2.250 ( -0.867 -6.967 2.673) 7.512 2.339 ( -0.763 1.536 11.013) 11.146 2.484 ( -0.910 -1.169 4.806) 5.029 2.768 ( 3.252 6.834 3.728) 8.437 2.946 ( -8.782 0.114 -1.209) 8.866 3.310 ( 4.145 -4.965 -5.790) 8.681 3.782 ( -1.633 2.097 -15.034) 15.267 3.980 ( 2.798 -0.502 -15.757) 16.011 4.124 ( -1.381 -1.636 11.423) 11.622 4.181 ( 0.020 0.042 26.610) 26.610 5.170 ( -0.381 0.122 -13.079) 13.085 5.191 ( -0.063 -0.118 -14.397) 14.398 6.736 ( -0.693 -0.743 -8.518) 8.578 6.829 ( -0.314 -3.102 13.414) 13.771 7.699 ( -0.656 1.022 2.134) 2.456 7.747 ( 0.719 0.109 2.652) 2.750 7.952 ( -3.151 4.005 0.529) 5.123 8.166 ( 4.361 0.146 1.065) 4.492 8.427 ( -3.977 -7.230 2.479) 8.616 9.453 ( -1.438 1.814 4.601) 5.151 9.693 ( 4.893 -5.922 1.651) 7.858 10.196 ( -4.795 11.039 -6.302) 13.585 10.659 ( 9.344 2.985 -8.699) 13.111 10.867 ( -5.812 -6.803 -14.786) 17.282 13.524 ( 0.480 1.041 1.215) 1.671 ======================= Grid point 311 (49/70) ======================= q-point: ( 0.25 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 2.093 3.625 12.515) 13.196 1.803 ( 0.871 1.508 6.573) 6.800 2.217 ( -4.082 -7.070 2.333) 8.490 2.359 ( 0.807 1.397 10.783) 10.903 2.482 ( -1.288 -2.231 8.459) 8.843 2.775 ( 4.114 7.126 1.535) 8.370 3.121 ( -1.841 -3.189 -2.282) 4.332 3.156 ( -1.772 -3.068 -4.988) 6.119 3.825 ( 0.966 1.674 -15.751) 15.869 3.935 ( 0.224 0.387 -15.313) 15.319 4.130 ( -1.475 -2.554 9.616) 10.058 4.181 ( 0.181 0.313 28.456) 28.458 5.176 ( -0.033 -0.057 -13.213) 13.214 5.190 ( -0.127 -0.220 -14.256) 14.259 6.740 ( -0.802 -1.390 -8.885) 9.029 6.811 ( -1.802 -3.122 13.833) 14.294 7.727 ( 0.300 0.520 3.458) 3.509 7.727 ( 0.521 0.902 1.788) 2.069 8.063 ( 2.262 3.918 0.130) 4.526 8.068 ( 0.208 0.360 2.020) 2.063 8.425 ( -5.550 -9.613 0.924) 11.138 9.499 ( 0.326 0.565 4.172) 4.223 9.590 ( -0.707 -1.225 3.670) 3.933 10.345 ( 4.953 8.578 -9.819) 13.947 10.545 ( 2.778 4.812 -8.762) 10.375 10.885 ( -4.659 -8.070 -12.326) 15.452 13.525 ( 0.807 1.397 1.163) 1.989 ======================= Grid point 312 (50/70) ======================= q-point: ( 0.38 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -0.893 1.547 6.528) 6.768 1.827 ( 0.564 -0.977 10.511) 10.572 2.130 ( 1.921 -3.328 2.383) 4.521 2.386 ( -1.358 2.352 11.449) 11.767 2.449 ( 1.128 -1.954 9.795) 10.051 2.949 ( -3.653 6.327 -0.749) 7.344 2.957 ( -2.228 3.860 -1.552) 4.719 3.159 ( 5.158 -8.934 -3.999) 11.065 3.847 ( -2.088 3.616 -16.268) 16.795 3.940 ( 1.768 -3.062 -17.889) 18.235 4.096 ( 0.407 -0.706 12.633) 12.659 4.184 ( -0.071 0.123 28.221) 28.221 5.176 ( -0.240 0.416 -13.564) 13.572 5.187 ( 0.171 -0.296 -14.195) 14.199 6.725 ( 0.155 -0.269 -8.553) 8.559 6.779 ( 0.787 -1.363 14.477) 14.563 7.727 ( -0.752 1.303 2.976) 3.335 7.745 ( 0.189 -0.327 2.948) 2.972 8.051 ( -2.474 4.284 0.584) 4.981 8.161 ( 0.083 -0.143 -0.059) 0.176 8.281 ( 3.287 -5.693 2.478) 7.025 9.500 ( -1.488 2.578 4.621) 5.496 9.582 ( 2.415 -4.182 3.857) 6.180 10.440 ( -6.465 11.197 -11.574) 17.353 10.685 ( 3.805 -6.590 -18.558) 20.057 10.707 ( 1.071 -1.855 -2.219) 3.084 13.541 ( -0.270 0.467 1.182) 1.300 ======================= Grid point 365 (51/70) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.000 -0.000 20.263) 20.263 1.873 ( 0.000 0.000 20.263) 20.263 2.400 ( 0.000 0.000 6.201) 6.201 2.680 ( 0.000 0.000 9.407) 9.407 2.890 ( -0.000 -0.000 -11.453) 11.453 2.890 ( 0.000 -0.000 -11.453) 11.453 2.984 ( 0.000 0.000 -0.881) 0.881 2.984 ( -0.000 0.000 -0.881) 0.881 3.543 ( -0.000 0.000 -12.203) 12.203 3.543 ( 0.000 -0.000 -12.203) 12.203 4.478 ( 0.000 -0.000 10.781) 10.781 4.646 ( 0.000 0.000 19.014) 19.014 4.968 ( 0.000 -0.000 -10.700) 10.700 4.968 ( 0.000 -0.000 -10.700) 10.700 6.642 ( 0.000 0.000 -11.447) 11.447 7.501 ( 0.000 0.000 6.486) 6.486 7.781 ( -0.000 0.000 4.409) 4.409 7.781 ( -0.000 0.000 4.409) 4.409 7.943 ( 0.000 0.000 -1.106) 1.106 7.943 ( 0.000 0.000 -1.106) 1.106 8.857 ( 0.000 -0.000 -13.825) 13.825 9.558 ( 0.000 0.000 1.479) 1.479 9.558 ( 0.000 0.000 1.479) 1.479 9.944 ( -0.000 0.000 -1.274) 1.274 9.944 ( 0.000 0.000 -1.274) 1.274 11.105 ( 0.000 0.000 -2.725) 2.725 13.377 ( 0.000 0.000 -0.728) 0.728 ======================= Grid point 366 (52/70) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 1.106 0.639 18.560) 18.604 1.900 ( 2.221 1.282 19.417) 19.586 2.412 ( 0.930 0.537 6.196) 6.288 2.650 ( -2.978 -1.719 3.276) 4.749 2.782 ( -6.377 -3.682 -5.013) 8.908 2.820 ( -2.780 -1.605 -1.352) 3.483 3.026 ( 1.218 0.703 -4.747) 4.951 3.060 ( 3.961 2.287 -5.405) 7.081 3.536 ( -0.544 -0.314 -12.131) 12.147 3.555 ( 1.029 0.594 -12.634) 12.690 4.464 ( -1.134 -0.655 10.531) 10.612 4.652 ( 0.410 0.237 19.064) 19.070 4.958 ( -0.768 -0.443 -10.960) 10.995 4.961 ( -0.564 -0.326 -10.796) 10.816 6.634 ( -0.698 -0.403 -10.816) 10.846 7.367 ( -8.205 -4.737 5.438) 10.924 7.783 ( -0.462 -0.266 4.239) 4.272 7.784 ( 0.094 0.054 4.360) 4.361 7.940 ( -0.233 -0.135 -1.036) 1.070 8.027 ( 5.464 3.154 2.205) 6.683 8.803 ( -4.155 -2.399 -12.543) 13.430 9.545 ( -0.956 -0.552 1.964) 2.253 9.586 ( 2.413 1.393 1.185) 3.027 9.957 ( 0.933 0.539 -1.503) 1.850 10.013 ( 5.252 3.032 -3.306) 6.907 11.064 ( -3.318 -1.915 -3.419) 5.135 13.398 ( 1.639 0.946 -0.824) 2.064 ======================= Grid point 367 (53/70) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.347 0.200 14.155) 14.161 1.978 ( 4.130 2.384 17.079) 17.733 2.441 ( 1.295 0.747 5.904) 6.090 2.544 ( -4.633 -2.675 -2.202) 5.785 2.620 ( -6.641 -3.834 -1.272) 7.773 2.791 ( -0.055 -0.032 5.852) 5.853 3.022 ( -1.459 -0.842 -3.146) 3.568 3.148 ( 3.108 1.794 -6.969) 7.839 3.518 ( -0.875 -0.505 -11.785) 11.828 3.592 ( 1.863 1.075 -13.698) 13.866 4.425 ( -1.930 -1.114 10.161) 10.403 4.663 ( 0.480 0.277 19.300) 19.308 4.934 ( -1.094 -0.632 -11.489) 11.558 4.942 ( -0.893 -0.515 -11.185) 11.232 6.609 ( -1.252 -0.723 -9.340) 9.451 7.185 ( -6.070 -3.505 6.323) 9.440 7.757 ( -1.187 -0.685 2.945) 3.248 7.795 ( 0.592 0.342 4.103) 4.159 7.930 ( -0.572 -0.330 -0.725) 0.981 8.147 ( 3.906 2.255 5.572) 7.168 8.679 ( -5.522 -3.188 -8.399) 10.546 9.520 ( -0.890 -0.514 2.736) 2.923 9.666 ( 3.743 2.161 0.028) 4.322 9.981 ( 0.943 0.545 -1.735) 2.049 10.168 ( 6.958 4.017 -7.324) 10.872 10.953 ( -5.604 -3.235 -4.716) 8.007 13.448 ( 2.260 1.305 -1.078) 2.824 ======================= Grid point 368 (54/70) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -1.298 -0.749 9.034) 9.157 2.093 ( 5.121 2.957 14.657) 15.805 2.433 ( -5.447 -3.145 1.990) 6.596 2.461 ( -0.231 -0.133 0.834) 0.875 2.506 ( -1.082 -0.625 3.973) 4.165 2.802 ( 0.821 0.474 2.941) 3.090 2.968 ( -2.556 -1.476 1.834) 3.475 3.208 ( 1.769 1.021 -7.741) 8.006 3.499 ( -0.628 -0.363 -11.178) 11.201 3.638 ( 1.678 0.969 -14.903) 15.028 4.378 ( -1.690 -0.976 10.193) 10.378 4.673 ( 0.261 0.151 19.783) 19.785 4.910 ( -0.799 -0.462 -12.044) 12.080 4.922 ( -0.696 -0.402 -11.704) 11.731 6.580 ( -1.010 -0.583 -7.975) 8.060 7.083 ( -2.442 -1.410 7.438) 7.955 7.736 ( -0.482 -0.278 2.183) 2.253 7.811 ( 0.713 0.412 3.819) 3.906 7.912 ( -0.834 -0.482 -0.159) 0.976 8.210 ( 1.381 0.797 3.720) 4.047 8.561 ( -3.720 -2.148 -0.969) 4.403 9.507 ( -0.258 -0.149 2.905) 2.920 9.748 ( 2.632 1.519 -0.993) 3.197 9.999 ( 0.536 0.309 -1.792) 1.896 10.333 ( 6.242 3.604 -12.068) 14.056 10.807 ( -5.916 -3.415 -4.381) 8.115 13.497 ( 1.561 0.901 -1.359) 2.257 ======================= Grid point 369 (55/70) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.000 0.000 6.970) 6.970 2.187 ( -0.000 -0.000 15.809) 15.809 2.330 ( 0.000 0.000 -0.130) 0.130 2.457 ( 0.000 0.000 -0.096) 0.096 2.506 ( -0.000 -0.000 7.066) 7.066 2.819 ( -0.000 -0.000 -2.100) 2.100 2.927 ( 0.000 0.000 7.151) 7.151 3.230 ( 0.000 0.000 -8.026) 8.026 3.491 ( 0.000 0.000 -10.841) 10.841 3.660 ( 0.000 0.000 -15.506) 15.506 4.355 ( 0.000 0.000 10.374) 10.374 4.676 ( 0.000 0.000 20.089) 20.089 4.900 ( 0.000 0.000 -12.363) 12.363 4.913 ( 0.000 0.000 -11.907) 11.907 6.567 ( 0.000 0.000 -7.474) 7.474 7.056 ( 0.000 0.000 7.823) 7.823 7.731 ( 0.000 0.000 1.989) 1.989 7.822 ( 0.000 0.000 3.766) 3.766 7.899 ( 0.000 0.000 0.125) 0.125 8.224 ( 0.000 0.000 0.642) 0.642 8.514 ( 0.000 0.000 4.106) 4.106 9.504 ( 0.000 0.000 2.865) 2.865 9.781 ( 0.000 0.000 -1.329) 1.329 10.006 ( 0.000 0.000 -1.822) 1.822 10.429 ( 0.000 0.000 -16.742) 16.742 10.714 ( 0.000 0.000 -1.393) 1.393 13.517 ( 0.000 0.000 -1.484) 1.484 ======================= Grid point 375 (56/70) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.992 1.719 15.474) 15.600 1.940 ( 1.481 2.565 17.826) 18.071 2.431 ( 0.602 1.042 5.897) 6.018 2.590 ( -1.989 -3.444 -2.009) 4.456 2.637 ( -4.697 -8.135 -1.828) 9.570 2.807 ( -0.027 -0.047 6.099) 6.099 3.062 ( 0.549 0.951 -7.150) 7.234 3.094 ( 0.851 1.474 -4.384) 4.703 3.529 ( -0.246 -0.426 -12.056) 12.066 3.575 ( 0.742 1.285 -13.243) 13.326 4.437 ( -1.041 -1.804 10.230) 10.439 4.660 ( 0.309 0.535 19.207) 19.217 4.943 ( -0.550 -0.953 -11.398) 11.451 4.947 ( -0.529 -0.916 -10.994) 11.045 6.617 ( -0.654 -1.133 -9.782) 9.869 7.224 ( -4.255 -7.369 5.980) 10.400 7.767 ( -0.579 -1.004 3.220) 3.422 7.790 ( 0.246 0.427 4.322) 4.350 7.949 ( 0.489 0.846 -1.019) 1.412 8.107 ( 2.093 3.625 5.189) 6.667 8.711 ( -3.418 -5.920 -9.905) 12.035 9.543 ( -0.032 -0.056 1.898) 1.899 9.619 ( 1.189 2.059 1.582) 2.856 9.995 ( 1.526 2.644 -2.569) 3.990 10.111 ( 3.445 5.967 -5.779) 8.993 10.988 ( -2.966 -5.136 -4.418) 7.396 13.433 ( 1.299 2.250 -1.004) 2.785 ======================= Grid point 376 (57/70) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -1.729 1.491 11.023) 11.257 2.015 ( 4.608 0.809 14.703) 15.429 2.407 ( -2.441 -6.422 1.188) 6.972 2.511 ( -1.374 0.783 5.232) 5.466 2.544 ( -1.292 -0.458 -0.822) 1.598 2.812 ( -0.116 1.380 6.791) 6.931 3.029 ( -4.387 1.102 -3.654) 5.815 3.143 ( 4.054 -2.201 -6.165) 7.699 3.518 ( -0.927 0.505 -11.765) 11.812 3.609 ( 1.791 0.470 -14.144) 14.265 4.393 ( -1.490 -1.853 10.125) 10.400 4.672 ( 0.267 0.473 19.587) 19.594 4.921 ( -0.872 -0.581 -11.852) 11.898 4.927 ( -0.516 -0.851 -11.572) 11.615 6.590 ( -0.945 -1.051 -8.416) 8.534 7.097 ( -2.577 -4.239 7.191) 8.736 7.751 ( -0.687 0.392 2.431) 2.557 7.802 ( 0.665 0.353 4.159) 4.227 7.964 ( -1.586 3.496 -0.593) 3.885 8.164 ( 2.565 -0.893 5.179) 5.848 8.576 ( -3.588 -6.357 -4.551) 8.603 9.536 ( -1.442 1.682 2.620) 3.431 9.676 ( 3.741 -0.787 1.419) 4.078 10.048 ( -0.492 5.290 -4.012) 6.657 10.252 ( 5.940 3.670 -9.412) 11.720 10.859 ( -4.660 -5.399 -4.942) 8.677 13.483 ( 1.481 1.842 -1.292) 2.694 ======================= Grid point 377 (58/70) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -2.144 1.430 7.640) 8.063 2.111 ( 5.569 -1.358 12.977) 14.187 2.281 ( -1.355 -7.664 1.172) 7.871 2.525 ( -1.109 3.668 4.065) 5.587 2.536 ( -1.628 2.902 4.518) 5.611 2.837 ( 0.256 2.800 1.011) 2.988 2.951 ( -3.579 -0.350 2.665) 4.476 3.180 ( 3.138 -3.521 -7.058) 8.489 3.509 ( -1.042 1.326 -11.351) 11.476 3.640 ( 1.523 -0.790 -14.949) 15.047 4.355 ( -0.605 -1.110 10.355) 10.432 4.679 ( -0.016 0.369 20.064) 20.068 4.903 ( -0.471 -0.151 -12.308) 12.318 4.914 ( -0.210 -0.308 -12.019) 12.025 6.568 ( -0.399 -0.493 -7.545) 7.571 7.041 ( -0.059 -2.286 7.899) 8.223 7.749 ( -0.867 1.714 2.380) 3.059 7.819 ( 0.558 0.219 3.851) 3.897 7.962 ( -3.222 4.879 0.360) 5.859 8.188 ( 2.198 -2.584 0.960) 3.526 8.474 ( 0.180 -6.016 2.049) 6.358 9.531 ( -1.369 2.181 3.209) 4.114 9.721 ( 3.108 -2.990 1.242) 4.487 10.082 ( -2.674 6.343 -4.877) 8.437 10.383 ( 4.813 0.768 -14.404) 15.206 10.729 ( -3.220 -3.612 -2.640) 5.512 13.517 ( 0.498 0.939 -1.519) 1.854 ======================= Grid point 384 (59/70) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.274 0.475 8.261) 8.279 2.023 ( 0.477 0.827 11.843) 11.881 2.250 ( -3.918 -6.786 1.295) 7.942 2.552 ( 1.263 2.188 8.315) 8.691 2.574 ( 1.189 2.059 1.329) 2.724 2.849 ( 1.483 2.568 4.975) 5.791 3.046 ( -0.930 -1.611 -6.217) 6.489 3.071 ( -1.416 -2.453 -2.462) 3.753 3.536 ( 0.584 1.011 -12.110) 12.166 3.611 ( -0.092 -0.160 -14.151) 14.152 4.355 ( -0.890 -1.541 10.335) 10.487 4.681 ( 0.216 0.375 20.040) 20.045 4.910 ( -0.309 -0.535 -12.067) 12.083 4.912 ( -0.220 -0.380 -12.311) 12.319 6.569 ( -0.451 -0.782 -7.626) 7.679 7.026 ( -1.309 -2.267 7.995) 8.413 7.777 ( 1.036 1.794 2.597) 3.322 7.810 ( 0.228 0.394 4.199) 4.224 8.060 ( 2.722 4.715 -0.369) 5.457 8.119 ( -1.420 -2.459 2.661) 3.892 8.428 ( -4.115 -7.128 -0.479) 8.245 9.572 ( 0.762 1.320 3.137) 3.488 9.659 ( -0.281 -0.486 3.237) 3.285 10.165 ( 2.854 4.944 -7.786) 9.654 10.319 ( 1.545 2.675 -11.649) 12.051 10.741 ( -3.054 -5.289 -3.503) 7.041 13.518 ( 0.751 1.300 -1.554) 2.161 ======================= Grid point 385 (60/70) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -1.907 3.304 8.015) 8.877 2.049 ( 2.319 -4.017 10.811) 11.764 2.163 ( 1.653 -2.864 0.960) 3.443 2.582 ( -1.028 1.780 8.076) 8.334 2.595 ( -0.813 1.408 4.630) 4.907 2.920 ( -2.275 3.940 -1.829) 4.903 2.955 ( -1.058 1.832 1.050) 2.361 3.071 ( 3.677 -6.368 -4.731) 8.744 3.549 ( -1.285 2.225 -12.378) 12.642 3.608 ( 1.170 -2.027 -14.014) 14.208 4.337 ( 0.286 -0.495 10.509) 10.524 4.685 ( -0.120 0.208 20.318) 20.319 4.904 ( -0.081 0.140 -12.478) 12.479 4.908 ( 0.130 -0.226 -12.394) 12.397 6.561 ( 0.104 -0.180 -7.335) 7.338 7.003 ( 0.597 -1.033 8.289) 8.375 7.799 ( -1.298 2.248 3.507) 4.363 7.820 ( 0.073 -0.127 3.890) 3.893 8.066 ( -1.114 1.929 0.744) 2.348 8.151 ( -1.255 2.173 -0.904) 2.667 8.327 ( 4.074 -7.057 1.968) 8.383 9.585 ( -1.545 2.676 3.868) 4.951 9.655 ( 1.678 -2.906 3.499) 4.848 10.223 ( -3.603 6.241 -9.496) 11.921 10.353 ( 1.991 -3.448 -13.987) 14.543 10.674 ( 0.751 -1.301 -1.145) 1.889 13.532 ( -0.231 0.400 -1.676) 1.738 ======================= Grid point 438 (61/70) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 0.000 -0.000 17.994) 17.994 2.264 ( -0.000 0.000 17.994) 17.994 2.484 ( 0.000 0.000 2.097) 2.097 2.623 ( 0.000 0.000 -14.765) 14.765 2.623 ( 0.000 0.000 -14.765) 14.765 2.808 ( 0.000 0.000 3.226) 3.226 2.984 ( -0.000 0.000 0.447) 0.447 2.984 ( 0.000 0.000 0.447) 0.447 3.359 ( 0.000 0.000 -5.255) 5.255 3.359 ( 0.000 0.000 -5.255) 5.255 4.642 ( 0.000 0.000 4.642) 4.642 4.812 ( 0.000 0.000 -4.191) 4.191 4.812 ( 0.000 0.000 -4.191) 4.191 4.903 ( 0.000 -0.000 6.369) 6.369 6.470 ( 0.000 0.000 -4.829) 4.829 7.613 ( 0.000 0.000 3.638) 3.638 7.858 ( 0.000 0.000 2.957) 2.957 7.858 ( -0.000 0.000 2.957) 2.957 7.916 ( 0.000 -0.000 -1.524) 1.524 7.916 ( 0.000 0.000 -1.524) 1.524 8.648 ( 0.000 0.000 -5.963) 5.963 9.575 ( 0.000 0.000 0.378) 0.378 9.575 ( -0.000 0.000 0.378) 0.378 9.926 ( -0.000 0.000 -0.439) 0.439 9.926 ( 0.000 0.000 -0.439) 0.439 11.068 ( 0.000 -0.000 -0.950) 0.950 13.363 ( 0.000 0.000 -0.444) 0.444 ======================= Grid point 439 (62/70) ======================= q-point: ( 0.12 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -1.583 -0.914 16.608) 16.709 2.270 ( 0.449 0.259 16.463) 16.471 2.492 ( 0.101 0.059 0.862) 0.870 2.543 ( -3.865 -2.231 -10.236) 11.167 2.603 ( -1.541 -0.889 -11.772) 11.906 2.873 ( 3.175 1.833 2.873) 4.658 2.966 ( -1.147 -0.662 -1.434) 1.952 2.998 ( 1.060 0.612 -0.980) 1.569 3.354 ( -0.353 -0.204 -5.150) 5.167 3.367 ( 0.645 0.372 -5.290) 5.342 4.624 ( -1.385 -0.800 4.571) 4.842 4.797 ( -1.141 -0.659 -4.245) 4.445 4.799 ( -0.971 -0.561 -4.197) 4.344 4.914 ( 0.832 0.480 6.254) 6.327 6.471 ( 0.050 0.029 -4.547) 4.547 7.453 ( -8.580 -4.954 2.506) 10.219 7.845 ( -1.630 -0.941 1.558) 2.443 7.860 ( 0.141 0.081 2.864) 2.868 7.915 ( -0.091 -0.053 -1.442) 1.446 8.085 ( 9.909 5.721 2.718) 11.761 8.593 ( -4.142 -2.392 -6.784) 8.301 9.570 ( -0.389 -0.224 0.586) 0.738 9.601 ( 2.055 1.187 0.333) 2.397 9.936 ( 0.711 0.410 -0.548) 0.987 9.971 ( 3.345 1.931 -1.007) 3.991 11.018 ( -3.937 -2.273 -1.140) 4.687 13.382 ( 1.440 0.832 -0.540) 1.749 ======================= Grid point 440 (63/70) ======================= q-point: ( 0.25 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -4.623 -2.669 10.227) 11.536 2.284 ( 0.642 0.371 11.575) 11.599 2.449 ( -1.276 -0.737 -4.628) 4.856 2.530 ( -0.083 -0.048 -0.301) 0.316 2.564 ( -0.595 -0.344 -2.538) 2.630 2.876 ( -2.542 -1.467 1.849) 3.469 2.980 ( 1.945 1.123 -0.972) 2.447 3.029 ( 1.341 0.774 -3.748) 4.055 3.345 ( -0.295 -0.170 -4.676) 4.688 3.391 ( 1.281 0.740 -5.412) 5.611 4.580 ( -2.123 -1.226 4.388) 5.026 4.762 ( -1.597 -0.922 -4.593) 4.950 4.771 ( -1.208 -0.698 -4.420) 4.635 4.937 ( 0.908 0.524 6.535) 6.618 6.469 ( -0.268 -0.155 -3.912) 3.924 7.278 ( -5.408 -3.122 2.604) 6.766 7.799 ( -1.834 -1.059 1.072) 2.373 7.865 ( 0.312 0.180 2.589) 2.614 7.912 ( -0.186 -0.107 -1.138) 1.158 8.288 ( 4.961 2.864 8.041) 9.873 8.490 ( -2.484 -1.434 -9.502) 9.926 9.559 ( -0.481 -0.278 1.024) 1.165 9.666 ( 3.026 1.747 0.017) 3.494 9.956 ( 0.872 0.503 -0.675) 1.212 10.066 ( 4.045 2.335 -2.620) 5.355 10.892 ( -5.943 -3.431 -1.426) 7.009 13.425 ( 1.968 1.136 -0.776) 2.401 ======================= Grid point 441 (64/70) ======================= q-point: ( 0.38 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( -4.067 -2.348 5.407) 7.162 2.297 ( 0.431 0.249 3.478) 3.513 2.449 ( 0.799 0.461 -0.050) 0.924 2.495 ( -1.599 -0.923 4.592) 4.949 2.587 ( 1.240 0.716 2.345) 2.748 2.809 ( -2.423 -1.399 -1.050) 2.988 3.013 ( 0.697 0.402 1.321) 1.547 3.056 ( 0.847 0.489 -5.829) 5.911 3.343 ( 0.035 0.020 -3.849) 3.849 3.423 ( 1.198 0.691 -5.578) 5.747 4.531 ( -1.666 -0.962 4.243) 4.658 4.726 ( -1.210 -0.699 -5.105) 5.293 4.745 ( -0.771 -0.445 -4.565) 4.651 4.955 ( 0.532 0.307 7.017) 7.044 6.460 ( -0.390 -0.225 -3.339) 3.370 7.191 ( -2.006 -1.158 2.977) 3.772 7.766 ( -0.858 -0.496 0.679) 1.202 7.875 ( 0.436 0.252 2.124) 2.183 7.906 ( -0.280 -0.162 -0.513) 0.606 8.275 ( -3.080 -1.778 2.149) 4.155 8.533 ( 3.426 1.978 -1.220) 4.140 9.550 ( -0.245 -0.142 1.242) 1.274 9.733 ( 2.185 1.262 -0.387) 2.553 9.974 ( 0.545 0.315 -0.674) 0.922 10.151 ( 2.683 1.549 -5.046) 5.921 10.756 ( -4.640 -2.679 -1.092) 5.468 13.468 ( 1.345 0.777 -1.015) 1.856 ======================= Grid point 442 (65/70) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 0.000 4.440) 4.440 2.303 ( -0.000 -0.000 -1.671) 1.671 2.466 ( 0.000 0.000 0.605) 0.605 2.470 ( 0.000 0.000 10.365) 10.365 2.604 ( 0.000 0.000 2.602) 2.602 2.776 ( 0.000 0.000 -2.109) 2.109 3.020 ( 0.000 0.000 1.944) 1.944 3.067 ( 0.000 0.000 -6.565) 6.565 3.344 ( 0.000 0.000 -3.405) 3.405 3.439 ( 0.000 0.000 -5.666) 5.666 4.509 ( 0.000 0.000 4.210) 4.210 4.710 ( 0.000 0.000 -5.366) 5.366 4.736 ( 0.000 0.000 -4.582) 4.582 4.961 ( 0.000 0.000 7.238) 7.238 6.454 ( 0.000 0.000 -3.123) 3.123 7.169 ( 0.000 0.000 3.136) 3.136 7.756 ( 0.000 0.000 0.470) 0.470 7.882 ( 0.000 0.000 1.713) 1.713 7.901 ( 0.000 0.000 0.058) 0.058 8.231 ( 0.000 0.000 0.098) 0.098 8.579 ( 0.000 0.000 1.895) 1.895 9.547 ( 0.000 0.000 1.254) 1.254 9.761 ( 0.000 0.000 -0.554) 0.554 9.981 ( 0.000 0.000 -0.647) 0.647 10.186 ( 0.000 0.000 -6.615) 6.615 10.695 ( 0.000 0.000 -0.485) 0.485 13.485 ( 0.000 0.000 -1.116) 1.116 ======================= Grid point 448 (66/70) ======================= q-point: ( 0.12 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( -1.663 -2.880 12.561) 12.993 2.265 ( -0.340 -0.588 13.243) 13.260 2.479 ( -1.424 -2.466 -2.380) 3.711 2.480 ( -0.994 -1.721 -7.695) 7.948 2.598 ( 0.663 1.148 -1.238) 1.814 2.924 ( 1.120 1.939 4.534) 5.057 2.937 ( -0.920 -1.594 -4.058) 4.456 3.018 ( 0.683 1.183 -3.194) 3.474 3.350 ( -0.071 -0.124 -4.902) 4.904 3.380 ( 0.524 0.908 -5.312) 5.415 4.593 ( -1.180 -2.043 4.442) 5.030 4.775 ( -0.776 -1.344 -4.556) 4.813 4.776 ( -0.814 -1.410 -4.273) 4.573 4.931 ( 0.570 0.988 6.415) 6.515 6.470 ( -0.093 -0.161 -4.096) 4.100 7.313 ( -3.918 -6.785 2.500) 8.224 7.814 ( -0.981 -1.699 1.193) 2.296 7.864 ( 0.171 0.296 2.653) 2.675 7.926 ( 0.566 0.980 -1.241) 1.679 8.235 ( 3.779 6.546 6.568) 10.014 8.509 ( -2.709 -4.693 -8.712) 10.260 9.569 ( 0.068 0.117 0.670) 0.683 9.641 ( 1.426 2.469 0.550) 2.904 9.957 ( 0.853 1.478 -1.007) 1.982 10.034 ( 2.147 3.719 -1.892) 4.692 10.930 ( -3.295 -5.706 -1.382) 6.733 13.413 ( 1.131 1.959 -0.708) 2.370 ======================= Grid point 449 (67/70) ======================= q-point: ( 0.25 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( -4.705 -1.818 6.555) 8.271 2.254 ( 1.104 -2.950 7.086) 7.755 2.411 ( -0.011 -5.843 0.152) 5.845 2.488 ( 0.507 2.623 -2.556) 3.698 2.640 ( 0.108 4.285 5.411) 6.904 2.872 ( -4.411 0.902 -2.758) 5.280 2.974 ( 3.042 -1.525 0.934) 3.529 3.037 ( 0.654 -0.225 -4.167) 4.223 3.350 ( -0.236 0.660 -4.273) 4.330 3.405 ( 1.232 0.532 -5.348) 5.514 4.546 ( -1.519 -1.882 4.286) 4.922 4.741 ( -1.279 -0.981 -4.846) 5.107 4.750 ( -0.580 -1.110 -4.660) 4.825 4.951 ( 0.517 0.772 6.862) 6.924 6.463 ( -0.324 -0.369 -3.517) 3.551 7.201 ( -2.139 -3.679 2.847) 5.120 7.786 ( -0.960 0.221 0.915) 1.345 7.871 ( 0.322 0.252 2.219) 2.256 7.949 ( -0.888 3.734 -0.732) 3.908 8.278 ( -1.218 -4.018 5.337) 6.791 8.466 ( 2.440 -1.155 -5.394) 6.032 9.574 ( -0.624 1.778 1.068) 2.166 9.698 ( 2.444 1.168 0.690) 2.796 9.989 ( 0.143 2.462 -1.666) 2.976 10.113 ( 2.881 1.860 -3.762) 5.091 10.799 ( -4.218 -5.020 -1.350) 6.695 13.455 ( 1.281 1.570 -0.951) 2.238 ======================= Grid point 450 (68/70) ======================= q-point: ( 0.38 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -3.176 0.874 4.605) 5.662 2.242 ( 1.878 -4.100 0.249) 4.516 2.369 ( 3.025 -7.197 5.945) 9.812 2.532 ( -1.224 5.576 -0.153) 5.711 2.675 ( -1.508 4.372 6.763) 8.193 2.811 ( -3.134 1.600 -3.301) 4.825 3.002 ( 1.591 -1.339 1.104) 2.354 3.039 ( 1.121 -2.199 -5.477) 6.008 3.354 ( -0.430 1.027 -3.648) 3.814 3.428 ( 0.949 -0.247 -5.388) 5.477 4.509 ( -0.571 -1.045 4.221) 4.386 4.715 ( -0.653 -0.282 -5.285) 5.332 4.734 ( -0.135 -0.553 -4.729) 4.763 4.964 ( 0.085 0.471 7.234) 7.249 6.455 ( -0.165 -0.246 -3.149) 3.163 7.154 ( 0.053 -2.007 3.118) 3.708 7.782 ( -1.186 2.212 0.743) 2.618 7.880 ( 0.299 0.120 1.794) 1.823 7.966 ( -2.862 5.722 0.022) 6.397 8.200 ( -0.054 -5.074 0.243) 5.080 8.505 ( 4.094 -4.802 0.890) 6.372 9.581 ( -1.428 2.940 1.569) 3.626 9.742 ( 1.620 -0.453 0.669) 1.811 10.009 ( -1.027 2.819 -2.031) 3.623 10.167 ( 1.775 -0.154 -6.041) 6.298 10.698 ( -1.747 -2.546 -0.656) 3.157 13.485 ( 0.441 0.769 -1.128) 1.435 ======================= Grid point 457 (69/70) ======================= q-point: ( 0.25 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -0.345 -0.598 4.412) 4.466 2.190 ( -1.338 -2.318 3.537) 4.435 2.287 ( -2.953 -5.114 2.417) 6.381 2.576 ( 2.806 4.860 -0.384) 5.625 2.712 ( 1.189 2.060 8.263) 8.599 2.893 ( -0.008 -0.014 -8.919) 8.919 2.938 ( -0.302 -0.523 3.734) 3.782 3.016 ( -1.023 -1.771 -3.212) 3.808 3.369 ( 0.546 0.946 -3.982) 4.129 3.412 ( 0.111 0.192 -5.012) 5.017 4.508 ( -0.841 -1.457 4.233) 4.555 4.723 ( -0.410 -0.710 -5.113) 5.179 4.730 ( -0.381 -0.659 -4.965) 5.023 4.966 ( 0.309 0.535 7.230) 7.257 6.455 ( -0.212 -0.367 -3.177) 3.205 7.141 ( -1.091 -1.890 3.113) 3.802 7.814 ( 1.309 2.268 0.958) 2.788 7.875 ( 0.112 0.194 1.903) 1.916 8.052 ( 3.080 5.335 -0.319) 6.169 8.161 ( -3.413 -5.912 1.228) 6.936 8.415 ( -2.138 -3.703 -0.570) 4.313 9.623 ( 1.355 2.346 1.617) 3.155 9.714 ( 0.223 0.386 1.869) 1.922 10.046 ( 1.454 2.518 -3.538) 4.580 10.139 ( 0.369 0.639 -5.121) 5.174 10.702 ( -2.164 -3.748 -0.820) 4.405 13.485 ( 0.627 1.086 -1.140) 1.695 ======================= Grid point 458 (70/70) ======================= q-point: ( 0.38 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -2.221 3.847 4.468) 6.301 2.171 ( 1.230 -2.130 -0.086) 2.462 2.223 ( 3.479 -6.025 5.238) 8.709 2.648 ( -2.566 4.445 1.065) 5.241 2.721 ( 0.034 -0.059 5.735) 5.735 2.877 ( -2.446 4.236 -2.938) 5.706 2.966 ( 1.349 -2.336 -0.172) 2.703 2.973 ( 1.721 -2.982 -3.764) 5.101 3.381 ( -0.785 1.359 -3.955) 4.255 3.414 ( 0.589 -1.021 -4.755) 4.899 4.492 ( 0.264 -0.458 4.225) 4.258 4.715 ( -0.113 0.196 -5.289) 5.294 4.723 ( 0.263 -0.455 -5.051) 5.078 4.972 ( -0.131 0.227 7.392) 7.397 6.451 ( 0.062 -0.107 -3.052) 3.054 7.121 ( 0.514 -0.890 3.229) 3.389 7.849 ( -1.945 3.369 1.299) 4.101 7.881 ( 0.040 -0.069 1.717) 1.719 8.078 ( 1.780 -3.083 0.445) 3.588 8.131 ( -3.895 6.746 -0.828) 7.833 8.356 ( 4.725 -8.185 0.783) 9.483 9.652 ( -1.809 3.133 2.264) 4.267 9.717 ( 1.021 -1.768 2.137) 2.956 10.076 ( -1.776 3.075 -4.338) 5.606 10.144 ( 1.079 -1.869 -5.984) 6.362 10.659 ( 0.580 -1.005 -0.354) 1.213 13.497 ( -0.183 0.317 -1.222) 1.276 =================== 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 3/22464 10.0 286.339 286.339 254.281 0.000 0.000 0.000 3/22464 20.0 54.006 54.006 77.919 -0.000 0.000 0.000 3/22464 30.0 21.442 21.442 38.996 -0.000 0.000 0.000 3/22464 40.0 12.305 12.305 25.544 -0.000 0.000 0.000 3/22464 50.0 8.471 8.471 19.024 -0.000 0.000 0.000 3/22464 60.0 6.443 6.443 15.209 -0.000 0.000 0.000 3/22464 70.0 5.209 5.209 12.703 -0.000 0.000 0.000 3/22464 80.0 4.386 4.386 10.928 -0.000 0.000 0.000 3/22464 90.0 3.799 3.799 9.602 -0.000 0.000 0.000 3/22464 100.0 3.360 3.360 8.574 -0.000 0.000 0.000 3/22464 110.0 3.019 3.019 7.751 -0.000 0.000 0.000 3/22464 120.0 2.746 2.746 7.078 -0.000 0.000 0.000 3/22464 130.0 2.521 2.521 6.517 -0.000 0.000 0.000 3/22464 140.0 2.333 2.333 6.041 -0.000 0.000 0.000 3/22464 150.0 2.173 2.173 5.631 -0.000 0.000 0.000 3/22464 160.0 2.035 2.035 5.276 -0.000 0.000 0.000 3/22464 170.0 1.914 1.914 4.963 -0.000 0.000 0.000 3/22464 180.0 1.807 1.807 4.686 -0.000 0.000 0.000 3/22464 190.0 1.712 1.712 4.440 -0.000 0.000 0.000 3/22464 200.0 1.627 1.627 4.218 -0.000 0.000 0.000 3/22464 210.0 1.550 1.550 4.017 -0.000 0.000 0.000 3/22464 220.0 1.480 1.480 3.836 -0.000 0.000 0.000 3/22464 230.0 1.416 1.416 3.670 -0.000 0.000 0.000 3/22464 240.0 1.358 1.358 3.518 -0.000 0.000 0.000 3/22464 250.0 1.304 1.304 3.378 -0.000 0.000 0.000 3/22464 260.0 1.255 1.255 3.249 -0.000 0.000 0.000 3/22464 270.0 1.209 1.209 3.129 -0.000 0.000 0.000 3/22464 280.0 1.166 1.166 3.018 -0.000 0.000 0.000 3/22464 290.0 1.126 1.126 2.915 -0.000 0.000 0.000 3/22464 300.0 1.089 1.089 2.818 -0.000 0.000 0.000 3/22464 310.0 1.055 1.055 2.728 -0.000 0.000 0.000 3/22464 320.0 1.022 1.022 2.643 -0.000 0.000 0.000 3/22464 330.0 0.991 0.991 2.564 -0.000 0.000 0.000 3/22464 340.0 0.963 0.963 2.489 -0.000 0.000 0.000 3/22464 350.0 0.935 0.935 2.418 -0.000 0.000 0.000 3/22464 360.0 0.910 0.910 2.351 -0.000 0.000 0.000 3/22464 370.0 0.885 0.885 2.288 -0.000 0.000 0.000 3/22464 380.0 0.862 0.862 2.228 -0.000 0.000 0.000 3/22464 390.0 0.840 0.840 2.171 -0.000 0.000 0.000 3/22464 400.0 0.820 0.820 2.117 -0.000 0.000 0.000 3/22464 410.0 0.800 0.800 2.066 -0.000 0.000 0.000 3/22464 420.0 0.781 0.781 2.017 -0.000 0.000 0.000 3/22464 430.0 0.763 0.763 1.970 -0.000 0.000 0.000 3/22464 440.0 0.746 0.746 1.926 -0.000 0.000 0.000 3/22464 450.0 0.729 0.729 1.883 -0.000 0.000 0.000 3/22464 460.0 0.714 0.714 1.843 -0.000 0.000 0.000 3/22464 470.0 0.699 0.699 1.804 -0.000 0.000 0.000 3/22464 480.0 0.684 0.684 1.766 -0.000 0.000 0.000 3/22464 490.0 0.670 0.670 1.730 -0.000 0.000 0.000 3/22464 500.0 0.657 0.657 1.696 -0.000 0.000 0.000 3/22464 510.0 0.644 0.644 1.663 -0.000 0.000 0.000 3/22464 520.0 0.632 0.632 1.631 -0.000 0.000 0.000 3/22464 530.0 0.620 0.620 1.600 -0.000 0.000 0.000 3/22464 540.0 0.609 0.609 1.571 -0.000 0.000 0.000 3/22464 550.0 0.598 0.598 1.542 -0.000 0.000 0.000 3/22464 560.0 0.587 0.587 1.515 -0.000 0.000 0.000 3/22464 570.0 0.577 0.577 1.488 -0.000 0.000 0.000 3/22464 580.0 0.567 0.567 1.463 -0.000 0.000 0.000 3/22464 590.0 0.557 0.557 1.438 -0.000 0.000 0.000 3/22464 600.0 0.548 0.548 1.414 -0.000 0.000 0.000 3/22464 610.0 0.539 0.539 1.391 -0.000 0.000 0.000 3/22464 620.0 0.531 0.531 1.369 -0.000 0.000 0.000 3/22464 630.0 0.522 0.522 1.347 -0.000 0.000 0.000 3/22464 640.0 0.514 0.514 1.326 -0.000 0.000 0.000 3/22464 650.0 0.506 0.506 1.306 -0.000 0.000 0.000 3/22464 660.0 0.499 0.499 1.286 -0.000 0.000 0.000 3/22464 670.0 0.491 0.491 1.267 -0.000 0.000 0.000 3/22464 680.0 0.484 0.484 1.248 -0.000 0.000 0.000 3/22464 690.0 0.477 0.477 1.230 -0.000 0.000 0.000 3/22464 700.0 0.470 0.470 1.213 -0.000 0.000 0.000 3/22464 710.0 0.464 0.464 1.196 -0.000 0.000 0.000 3/22464 720.0 0.457 0.457 1.179 -0.000 0.000 0.000 3/22464 730.0 0.451 0.451 1.163 -0.000 0.000 0.000 3/22464 740.0 0.445 0.445 1.147 -0.000 0.000 0.000 3/22464 750.0 0.439 0.439 1.132 -0.000 0.000 0.000 3/22464 760.0 0.433 0.433 1.117 -0.000 0.000 0.000 3/22464 770.0 0.428 0.428 1.103 -0.000 0.000 0.000 3/22464 780.0 0.422 0.422 1.089 -0.000 0.000 0.000 3/22464 790.0 0.417 0.417 1.075 -0.000 0.000 0.000 3/22464 800.0 0.412 0.412 1.061 -0.000 0.000 0.000 3/22464 810.0 0.407 0.407 1.048 -0.000 0.000 0.000 3/22464 820.0 0.402 0.402 1.036 -0.000 0.000 0.000 3/22464 830.0 0.397 0.397 1.023 -0.000 0.000 0.000 3/22464 840.0 0.392 0.392 1.011 -0.000 0.000 0.000 3/22464 850.0 0.387 0.387 0.999 -0.000 0.000 0.000 3/22464 860.0 0.383 0.383 0.988 -0.000 0.000 0.000 3/22464 870.0 0.379 0.379 0.976 -0.000 0.000 0.000 3/22464 880.0 0.374 0.374 0.965 -0.000 0.000 0.000 3/22464 890.0 0.370 0.370 0.954 -0.000 0.000 0.000 3/22464 900.0 0.366 0.366 0.944 -0.000 0.000 0.000 3/22464 910.0 0.362 0.362 0.933 -0.000 0.000 0.000 3/22464 920.0 0.358 0.358 0.923 -0.000 0.000 0.000 3/22464 930.0 0.354 0.354 0.913 -0.000 0.000 0.000 3/22464 940.0 0.351 0.351 0.904 -0.000 0.000 0.000 3/22464 950.0 0.347 0.347 0.894 -0.000 0.000 0.000 3/22464 960.0 0.343 0.343 0.885 -0.000 0.000 0.000 3/22464 970.0 0.340 0.340 0.876 -0.000 0.000 0.000 3/22464 980.0 0.336 0.336 0.867 -0.000 0.000 0.000 3/22464 990.0 0.333 0.333 0.858 -0.000 0.000 0.000 3/22464 1000.0 0.330 0.330 0.849 -0.000 0.000 0.000 3/22464 Thermal conductivity related properties were written into "kappa-m8813.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:23:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|