----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:37:19]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.009833920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.472964250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.043626900000000 Atomic positions (fractional): *1 F 0.85657142359504 0.07191800664360 0.25000000000000 18.998 2 F 0.14342857640496 0.92808199335640 0.75000000000000 18.998 3 F 0.14342857640496 0.57191800664360 0.25000000000000 18.998 4 F 0.85657142359504 0.42808199335640 0.75000000000000 18.998 *5 Tl 0.26012902776314 0.01227022623915 0.25000000000000 204.383 6 Tl 0.73987097223686 0.98772977376085 0.75000000000000 204.383 7 Tl 0.73987097223686 0.51227022623915 0.25000000000000 204.383 8 Tl 0.26012902776314 0.48772977376085 0.75000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.009833920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.472964250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.043626900000000 Atomic positions (fractional): *1 F 0.85657142359504 0.07191800664360 0.25000000000000 18.998 > 1 2 F 0.14342857640496 0.92808199335640 0.75000000000000 18.998 > 2 3 F 0.14342857640496 0.57191800664360 0.25000000000000 18.998 > 3 4 F 0.85657142359504 0.42808199335640 0.75000000000000 18.998 > 4 *5 Tl 0.26012902776314 0.01227022623915 0.25000000000000 204.383 > 5 6 Tl 0.73987097223686 0.98772977376085 0.75000000000000 204.383 > 6 7 Tl 0.73987097223686 0.51227022623915 0.25000000000000 204.383 > 7 8 Tl 0.26012902776314 0.48772977376085 0.75000000000000 204.383 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.019667840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.418892750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.130880699999999 Atomic positions (fractional): *1 F 0.42828571179752 0.02397266888120 0.08333333333333 18.998 > 1 2 F 0.92828571179752 0.02397266888120 0.08333333333333 18.998 > 1 3 F 0.42828571179752 0.35730600221453 0.08333333333333 18.998 > 1 4 F 0.92828571179752 0.35730600221453 0.08333333333333 18.998 > 1 5 F 0.42828571179752 0.69063933554787 0.08333333333333 18.998 > 1 6 F 0.92828571179752 0.69063933554787 0.08333333333333 18.998 > 1 7 F 0.42828571179752 0.02397266888120 0.41666666666667 18.998 > 1 8 F 0.92828571179752 0.02397266888120 0.41666666666667 18.998 > 1 9 F 0.42828571179752 0.35730600221453 0.41666666666667 18.998 > 1 10 F 0.92828571179752 0.35730600221453 0.41666666666667 18.998 > 1 11 F 0.42828571179752 0.69063933554787 0.41666666666667 18.998 > 1 12 F 0.92828571179752 0.69063933554787 0.41666666666667 18.998 > 1 13 F 0.42828571179752 0.02397266888120 0.75000000000000 18.998 > 1 14 F 0.92828571179752 0.02397266888120 0.75000000000000 18.998 > 1 15 F 0.42828571179752 0.35730600221453 0.75000000000000 18.998 > 1 16 F 0.92828571179752 0.35730600221453 0.75000000000000 18.998 > 1 17 F 0.42828571179752 0.69063933554787 0.75000000000000 18.998 > 1 18 F 0.92828571179752 0.69063933554787 0.75000000000000 18.998 > 1 19 F 0.07171428820248 0.30936066445213 0.25000000000000 18.998 > 2 20 F 0.57171428820248 0.30936066445213 0.25000000000000 18.998 > 2 21 F 0.07171428820248 0.64269399778547 0.25000000000000 18.998 > 2 22 F 0.57171428820248 0.64269399778547 0.25000000000000 18.998 > 2 23 F 0.07171428820248 0.97602733111880 0.25000000000000 18.998 > 2 24 F 0.57171428820248 0.97602733111880 0.25000000000000 18.998 > 2 25 F 0.07171428820248 0.30936066445213 0.58333333333333 18.998 > 2 26 F 0.57171428820248 0.30936066445213 0.58333333333333 18.998 > 2 27 F 0.07171428820248 0.64269399778547 0.58333333333333 18.998 > 2 28 F 0.57171428820248 0.64269399778547 0.58333333333333 18.998 > 2 29 F 0.07171428820248 0.97602733111880 0.58333333333333 18.998 > 2 30 F 0.57171428820248 0.97602733111880 0.58333333333333 18.998 > 2 31 F 0.07171428820248 0.30936066445213 0.91666666666667 18.998 > 2 32 F 0.57171428820248 0.30936066445213 0.91666666666667 18.998 > 2 33 F 0.07171428820248 0.64269399778547 0.91666666666667 18.998 > 2 34 F 0.57171428820248 0.64269399778547 0.91666666666667 18.998 > 2 35 F 0.07171428820248 0.97602733111880 0.91666666666667 18.998 > 2 36 F 0.57171428820248 0.97602733111880 0.91666666666667 18.998 > 2 37 F 0.07171428820248 0.19063933554787 0.08333333333333 18.998 > 3 38 F 0.57171428820248 0.19063933554787 0.08333333333333 18.998 > 3 39 F 0.07171428820248 0.52397266888120 0.08333333333333 18.998 > 3 40 F 0.57171428820248 0.52397266888120 0.08333333333333 18.998 > 3 41 F 0.07171428820248 0.85730600221453 0.08333333333333 18.998 > 3 42 F 0.57171428820248 0.85730600221453 0.08333333333333 18.998 > 3 43 F 0.07171428820248 0.19063933554787 0.41666666666667 18.998 > 3 44 F 0.57171428820248 0.19063933554787 0.41666666666667 18.998 > 3 45 F 0.07171428820248 0.52397266888120 0.41666666666667 18.998 > 3 46 F 0.57171428820248 0.52397266888120 0.41666666666667 18.998 > 3 47 F 0.07171428820248 0.85730600221453 0.41666666666667 18.998 > 3 48 F 0.57171428820248 0.85730600221453 0.41666666666667 18.998 > 3 49 F 0.07171428820248 0.19063933554787 0.75000000000000 18.998 > 3 50 F 0.57171428820248 0.19063933554787 0.75000000000000 18.998 > 3 51 F 0.07171428820248 0.52397266888120 0.75000000000000 18.998 > 3 52 F 0.57171428820248 0.52397266888120 0.75000000000000 18.998 > 3 53 F 0.07171428820248 0.85730600221453 0.75000000000000 18.998 > 3 54 F 0.57171428820248 0.85730600221453 0.75000000000000 18.998 > 3 55 F 0.42828571179752 0.14269399778547 0.25000000000000 18.998 > 4 56 F 0.92828571179752 0.14269399778547 0.25000000000000 18.998 > 4 57 F 0.42828571179752 0.47602733111880 0.25000000000000 18.998 > 4 58 F 0.92828571179752 0.47602733111880 0.25000000000000 18.998 > 4 59 F 0.42828571179752 0.80936066445213 0.25000000000000 18.998 > 4 60 F 0.92828571179752 0.80936066445213 0.25000000000000 18.998 > 4 61 F 0.42828571179752 0.14269399778547 0.58333333333333 18.998 > 4 62 F 0.92828571179752 0.14269399778547 0.58333333333333 18.998 > 4 63 F 0.42828571179752 0.47602733111880 0.58333333333333 18.998 > 4 64 F 0.92828571179752 0.47602733111880 0.58333333333333 18.998 > 4 65 F 0.42828571179752 0.80936066445213 0.58333333333333 18.998 > 4 66 F 0.92828571179752 0.80936066445213 0.58333333333333 18.998 > 4 67 F 0.42828571179752 0.14269399778547 0.91666666666667 18.998 > 4 68 F 0.92828571179752 0.14269399778547 0.91666666666667 18.998 > 4 69 F 0.42828571179752 0.47602733111880 0.91666666666667 18.998 > 4 70 F 0.92828571179752 0.47602733111880 0.91666666666667 18.998 > 4 71 F 0.42828571179752 0.80936066445213 0.91666666666667 18.998 > 4 72 F 0.92828571179752 0.80936066445213 0.91666666666667 18.998 > 4 *73 Tl 0.13006451388157 0.00409007541305 0.08333333333333 204.383 > 5 74 Tl 0.63006451388157 0.00409007541305 0.08333333333333 204.383 > 5 75 Tl 0.13006451388157 0.33742340874638 0.08333333333333 204.383 > 5 76 Tl 0.63006451388157 0.33742340874638 0.08333333333333 204.383 > 5 77 Tl 0.13006451388157 0.67075674207972 0.08333333333333 204.383 > 5 78 Tl 0.63006451388157 0.67075674207972 0.08333333333333 204.383 > 5 79 Tl 0.13006451388157 0.00409007541305 0.41666666666667 204.383 > 5 80 Tl 0.63006451388157 0.00409007541305 0.41666666666667 204.383 > 5 81 Tl 0.13006451388157 0.33742340874638 0.41666666666667 204.383 > 5 82 Tl 0.63006451388157 0.33742340874638 0.41666666666667 204.383 > 5 83 Tl 0.13006451388157 0.67075674207972 0.41666666666667 204.383 > 5 84 Tl 0.63006451388157 0.67075674207972 0.41666666666667 204.383 > 5 85 Tl 0.13006451388157 0.00409007541305 0.75000000000000 204.383 > 5 86 Tl 0.63006451388157 0.00409007541305 0.75000000000000 204.383 > 5 87 Tl 0.13006451388157 0.33742340874638 0.75000000000000 204.383 > 5 88 Tl 0.63006451388157 0.33742340874638 0.75000000000000 204.383 > 5 89 Tl 0.13006451388157 0.67075674207972 0.75000000000000 204.383 > 5 90 Tl 0.63006451388157 0.67075674207972 0.75000000000000 204.383 > 5 91 Tl 0.36993548611843 0.32924325792028 0.25000000000000 204.383 > 6 92 Tl 0.86993548611843 0.32924325792028 0.25000000000000 204.383 > 6 93 Tl 0.36993548611843 0.66257659125362 0.25000000000000 204.383 > 6 94 Tl 0.86993548611843 0.66257659125362 0.25000000000000 204.383 > 6 95 Tl 0.36993548611843 0.99590992458695 0.25000000000000 204.383 > 6 96 Tl 0.86993548611843 0.99590992458695 0.25000000000000 204.383 > 6 97 Tl 0.36993548611843 0.32924325792028 0.58333333333333 204.383 > 6 98 Tl 0.86993548611843 0.32924325792028 0.58333333333333 204.383 > 6 99 Tl 0.36993548611843 0.66257659125362 0.58333333333333 204.383 > 6 100 Tl 0.86993548611843 0.66257659125362 0.58333333333333 204.383 > 6 101 Tl 0.36993548611843 0.99590992458695 0.58333333333333 204.383 > 6 102 Tl 0.86993548611843 0.99590992458695 0.58333333333333 204.383 > 6 103 Tl 0.36993548611843 0.32924325792028 0.91666666666667 204.383 > 6 104 Tl 0.86993548611843 0.32924325792028 0.91666666666667 204.383 > 6 105 Tl 0.36993548611843 0.66257659125362 0.91666666666667 204.383 > 6 106 Tl 0.86993548611843 0.66257659125362 0.91666666666667 204.383 > 6 107 Tl 0.36993548611843 0.99590992458695 0.91666666666667 204.383 > 6 108 Tl 0.86993548611843 0.99590992458695 0.91666666666667 204.383 > 6 109 Tl 0.36993548611843 0.17075674207972 0.08333333333333 204.383 > 7 110 Tl 0.86993548611843 0.17075674207972 0.08333333333333 204.383 > 7 111 Tl 0.36993548611843 0.50409007541305 0.08333333333333 204.383 > 7 112 Tl 0.86993548611843 0.50409007541305 0.08333333333333 204.383 > 7 113 Tl 0.36993548611843 0.83742340874638 0.08333333333333 204.383 > 7 114 Tl 0.86993548611843 0.83742340874638 0.08333333333333 204.383 > 7 115 Tl 0.36993548611843 0.17075674207972 0.41666666666667 204.383 > 7 116 Tl 0.86993548611843 0.17075674207972 0.41666666666667 204.383 > 7 117 Tl 0.36993548611843 0.50409007541305 0.41666666666667 204.383 > 7 118 Tl 0.86993548611843 0.50409007541305 0.41666666666667 204.383 > 7 119 Tl 0.36993548611843 0.83742340874638 0.41666666666667 204.383 > 7 120 Tl 0.86993548611843 0.83742340874638 0.41666666666667 204.383 > 7 121 Tl 0.36993548611843 0.17075674207972 0.75000000000000 204.383 > 7 122 Tl 0.86993548611843 0.17075674207972 0.75000000000000 204.383 > 7 123 Tl 0.36993548611843 0.50409007541305 0.75000000000000 204.383 > 7 124 Tl 0.86993548611843 0.50409007541305 0.75000000000000 204.383 > 7 125 Tl 0.36993548611843 0.83742340874638 0.75000000000000 204.383 > 7 126 Tl 0.86993548611843 0.83742340874638 0.75000000000000 204.383 > 7 127 Tl 0.13006451388157 0.16257659125362 0.25000000000000 204.383 > 8 128 Tl 0.63006451388157 0.16257659125362 0.25000000000000 204.383 > 8 129 Tl 0.13006451388157 0.49590992458695 0.25000000000000 204.383 > 8 130 Tl 0.63006451388157 0.49590992458695 0.25000000000000 204.383 > 8 131 Tl 0.13006451388157 0.82924325792028 0.25000000000000 204.383 > 8 132 Tl 0.63006451388157 0.82924325792028 0.25000000000000 204.383 > 8 133 Tl 0.13006451388157 0.16257659125362 0.58333333333333 204.383 > 8 134 Tl 0.63006451388157 0.16257659125362 0.58333333333333 204.383 > 8 135 Tl 0.13006451388157 0.49590992458695 0.58333333333333 204.383 > 8 136 Tl 0.63006451388157 0.49590992458695 0.58333333333333 204.383 > 8 137 Tl 0.13006451388157 0.82924325792028 0.58333333333333 204.383 > 8 138 Tl 0.63006451388157 0.82924325792028 0.58333333333333 204.383 > 8 139 Tl 0.13006451388157 0.16257659125362 0.91666666666667 204.383 > 8 140 Tl 0.63006451388157 0.16257659125362 0.91666666666667 204.383 > 8 141 Tl 0.13006451388157 0.49590992458695 0.91666666666667 204.383 > 8 142 Tl 0.63006451388157 0.49590992458695 0.91666666666667 204.383 > 8 143 Tl 0.13006451388157 0.82924325792028 0.91666666666667 204.383 > 8 144 Tl 0.63006451388157 0.82924325792028 0.91666666666667 204.383 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6110416 0.0000000 0.0000000 0.0000000 4.7019069 0.0000000 0.0000000 0.0000000 4.8210351 -------------------------- Born effective charges -------------------------- 1 F -1.9885688 0.2509427 0.0000000 0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 2 F -1.9885688 0.2509427 0.0000000 0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 3 F -1.9885688 -0.2509427 0.0000000 -0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 4 F -1.9885688 -0.2509427 0.0000000 -0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 5 Tl 1.9885688 0.2203614 0.0000000 0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 6 Tl 1.9885688 0.2203614 0.0000000 0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 7 Tl 1.9885688 -0.2203614 0.0000000 -0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 8 Tl 1.9885688 -0.2203614 0.0000000 -0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 ---------------------------------------------------------------------------- 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: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 768 Number of blocks in projector: 768 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (768, 758), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (192, 188), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.930 Solver_block: 160 / 160 - Time: 0.620 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.570 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 768 Number of blocks in projector: 768 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (768, 758), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (192, 188), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:37:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:37:30]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.009833920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.472964250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.043626900000000 Atomic positions (fractional): 1 F 0.85657142359504 0.07191800664360 0.25000000000000 18.998 2 F 0.14342857640496 0.92808199335640 0.75000000000000 18.998 3 F 0.14342857640496 0.57191800664360 0.25000000000000 18.998 4 F 0.85657142359504 0.42808199335640 0.75000000000000 18.998 5 Tl 0.26012902776314 0.01227022623915 0.25000000000000 204.383 6 Tl 0.73987097223686 0.98772977376085 0.75000000000000 204.383 7 Tl 0.73987097223686 0.51227022623915 0.25000000000000 204.383 8 Tl 0.26012902776314 0.48772977376085 0.75000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.019667840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.418892750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.130880699999999 Atomic positions (fractional): 1 F 0.42828571179752 0.02397266888120 0.08333333333333 18.998 > 1 2 F 0.92828571179752 0.02397266888120 0.08333333333333 18.998 > 1 3 F 0.42828571179752 0.35730600221453 0.08333333333333 18.998 > 1 4 F 0.92828571179752 0.35730600221453 0.08333333333333 18.998 > 1 5 F 0.42828571179752 0.69063933554787 0.08333333333333 18.998 > 1 6 F 0.92828571179752 0.69063933554787 0.08333333333333 18.998 > 1 7 F 0.42828571179752 0.02397266888120 0.41666666666667 18.998 > 1 8 F 0.92828571179752 0.02397266888120 0.41666666666667 18.998 > 1 9 F 0.42828571179752 0.35730600221453 0.41666666666667 18.998 > 1 10 F 0.92828571179752 0.35730600221453 0.41666666666667 18.998 > 1 11 F 0.42828571179752 0.69063933554787 0.41666666666667 18.998 > 1 12 F 0.92828571179752 0.69063933554787 0.41666666666667 18.998 > 1 13 F 0.42828571179752 0.02397266888120 0.75000000000000 18.998 > 1 14 F 0.92828571179752 0.02397266888120 0.75000000000000 18.998 > 1 15 F 0.42828571179752 0.35730600221453 0.75000000000000 18.998 > 1 16 F 0.92828571179752 0.35730600221453 0.75000000000000 18.998 > 1 17 F 0.42828571179752 0.69063933554787 0.75000000000000 18.998 > 1 18 F 0.92828571179752 0.69063933554787 0.75000000000000 18.998 > 1 19 F 0.07171428820248 0.30936066445213 0.25000000000000 18.998 > 19 20 F 0.57171428820248 0.30936066445213 0.25000000000000 18.998 > 19 21 F 0.07171428820248 0.64269399778547 0.25000000000000 18.998 > 19 22 F 0.57171428820248 0.64269399778547 0.25000000000000 18.998 > 19 23 F 0.07171428820248 0.97602733111880 0.25000000000000 18.998 > 19 24 F 0.57171428820248 0.97602733111880 0.25000000000000 18.998 > 19 25 F 0.07171428820248 0.30936066445213 0.58333333333333 18.998 > 19 26 F 0.57171428820248 0.30936066445213 0.58333333333333 18.998 > 19 27 F 0.07171428820248 0.64269399778547 0.58333333333333 18.998 > 19 28 F 0.57171428820248 0.64269399778547 0.58333333333333 18.998 > 19 29 F 0.07171428820248 0.97602733111880 0.58333333333333 18.998 > 19 30 F 0.57171428820248 0.97602733111880 0.58333333333333 18.998 > 19 31 F 0.07171428820248 0.30936066445213 0.91666666666667 18.998 > 19 32 F 0.57171428820248 0.30936066445213 0.91666666666667 18.998 > 19 33 F 0.07171428820248 0.64269399778547 0.91666666666667 18.998 > 19 34 F 0.57171428820248 0.64269399778547 0.91666666666667 18.998 > 19 35 F 0.07171428820248 0.97602733111880 0.91666666666667 18.998 > 19 36 F 0.57171428820248 0.97602733111880 0.91666666666667 18.998 > 19 37 F 0.07171428820248 0.19063933554787 0.08333333333333 18.998 > 37 38 F 0.57171428820248 0.19063933554787 0.08333333333333 18.998 > 37 39 F 0.07171428820248 0.52397266888120 0.08333333333333 18.998 > 37 40 F 0.57171428820248 0.52397266888120 0.08333333333333 18.998 > 37 41 F 0.07171428820248 0.85730600221453 0.08333333333333 18.998 > 37 42 F 0.57171428820248 0.85730600221453 0.08333333333333 18.998 > 37 43 F 0.07171428820248 0.19063933554787 0.41666666666667 18.998 > 37 44 F 0.57171428820248 0.19063933554787 0.41666666666667 18.998 > 37 45 F 0.07171428820248 0.52397266888120 0.41666666666667 18.998 > 37 46 F 0.57171428820248 0.52397266888120 0.41666666666667 18.998 > 37 47 F 0.07171428820248 0.85730600221453 0.41666666666667 18.998 > 37 48 F 0.57171428820248 0.85730600221453 0.41666666666667 18.998 > 37 49 F 0.07171428820248 0.19063933554787 0.75000000000000 18.998 > 37 50 F 0.57171428820248 0.19063933554787 0.75000000000000 18.998 > 37 51 F 0.07171428820248 0.52397266888120 0.75000000000000 18.998 > 37 52 F 0.57171428820248 0.52397266888120 0.75000000000000 18.998 > 37 53 F 0.07171428820248 0.85730600221453 0.75000000000000 18.998 > 37 54 F 0.57171428820248 0.85730600221453 0.75000000000000 18.998 > 37 55 F 0.42828571179752 0.14269399778547 0.25000000000000 18.998 > 55 56 F 0.92828571179752 0.14269399778547 0.25000000000000 18.998 > 55 57 F 0.42828571179752 0.47602733111880 0.25000000000000 18.998 > 55 58 F 0.92828571179752 0.47602733111880 0.25000000000000 18.998 > 55 59 F 0.42828571179752 0.80936066445213 0.25000000000000 18.998 > 55 60 F 0.92828571179752 0.80936066445213 0.25000000000000 18.998 > 55 61 F 0.42828571179752 0.14269399778547 0.58333333333333 18.998 > 55 62 F 0.92828571179752 0.14269399778547 0.58333333333333 18.998 > 55 63 F 0.42828571179752 0.47602733111880 0.58333333333333 18.998 > 55 64 F 0.92828571179752 0.47602733111880 0.58333333333333 18.998 > 55 65 F 0.42828571179752 0.80936066445213 0.58333333333333 18.998 > 55 66 F 0.92828571179752 0.80936066445213 0.58333333333333 18.998 > 55 67 F 0.42828571179752 0.14269399778547 0.91666666666667 18.998 > 55 68 F 0.92828571179752 0.14269399778547 0.91666666666667 18.998 > 55 69 F 0.42828571179752 0.47602733111880 0.91666666666667 18.998 > 55 70 F 0.92828571179752 0.47602733111880 0.91666666666667 18.998 > 55 71 F 0.42828571179752 0.80936066445213 0.91666666666667 18.998 > 55 72 F 0.92828571179752 0.80936066445213 0.91666666666667 18.998 > 55 73 Tl 0.13006451388157 0.00409007541305 0.08333333333333 204.383 > 73 74 Tl 0.63006451388157 0.00409007541305 0.08333333333333 204.383 > 73 75 Tl 0.13006451388157 0.33742340874638 0.08333333333333 204.383 > 73 76 Tl 0.63006451388157 0.33742340874638 0.08333333333333 204.383 > 73 77 Tl 0.13006451388157 0.67075674207972 0.08333333333333 204.383 > 73 78 Tl 0.63006451388157 0.67075674207972 0.08333333333333 204.383 > 73 79 Tl 0.13006451388157 0.00409007541305 0.41666666666667 204.383 > 73 80 Tl 0.63006451388157 0.00409007541305 0.41666666666667 204.383 > 73 81 Tl 0.13006451388157 0.33742340874638 0.41666666666667 204.383 > 73 82 Tl 0.63006451388157 0.33742340874638 0.41666666666667 204.383 > 73 83 Tl 0.13006451388157 0.67075674207972 0.41666666666667 204.383 > 73 84 Tl 0.63006451388157 0.67075674207972 0.41666666666667 204.383 > 73 85 Tl 0.13006451388157 0.00409007541305 0.75000000000000 204.383 > 73 86 Tl 0.63006451388157 0.00409007541305 0.75000000000000 204.383 > 73 87 Tl 0.13006451388157 0.33742340874638 0.75000000000000 204.383 > 73 88 Tl 0.63006451388157 0.33742340874638 0.75000000000000 204.383 > 73 89 Tl 0.13006451388157 0.67075674207972 0.75000000000000 204.383 > 73 90 Tl 0.63006451388157 0.67075674207972 0.75000000000000 204.383 > 73 91 Tl 0.36993548611843 0.32924325792028 0.25000000000000 204.383 > 91 92 Tl 0.86993548611843 0.32924325792028 0.25000000000000 204.383 > 91 93 Tl 0.36993548611843 0.66257659125362 0.25000000000000 204.383 > 91 94 Tl 0.86993548611843 0.66257659125362 0.25000000000000 204.383 > 91 95 Tl 0.36993548611843 0.99590992458695 0.25000000000000 204.383 > 91 96 Tl 0.86993548611843 0.99590992458695 0.25000000000000 204.383 > 91 97 Tl 0.36993548611843 0.32924325792028 0.58333333333333 204.383 > 91 98 Tl 0.86993548611843 0.32924325792028 0.58333333333333 204.383 > 91 99 Tl 0.36993548611843 0.66257659125362 0.58333333333333 204.383 > 91 100 Tl 0.86993548611843 0.66257659125362 0.58333333333333 204.383 > 91 101 Tl 0.36993548611843 0.99590992458695 0.58333333333333 204.383 > 91 102 Tl 0.86993548611843 0.99590992458695 0.58333333333333 204.383 > 91 103 Tl 0.36993548611843 0.32924325792028 0.91666666666667 204.383 > 91 104 Tl 0.86993548611843 0.32924325792028 0.91666666666667 204.383 > 91 105 Tl 0.36993548611843 0.66257659125362 0.91666666666667 204.383 > 91 106 Tl 0.86993548611843 0.66257659125362 0.91666666666667 204.383 > 91 107 Tl 0.36993548611843 0.99590992458695 0.91666666666667 204.383 > 91 108 Tl 0.86993548611843 0.99590992458695 0.91666666666667 204.383 > 91 109 Tl 0.36993548611843 0.17075674207972 0.08333333333333 204.383 > 109 110 Tl 0.86993548611843 0.17075674207972 0.08333333333333 204.383 > 109 111 Tl 0.36993548611843 0.50409007541305 0.08333333333333 204.383 > 109 112 Tl 0.86993548611843 0.50409007541305 0.08333333333333 204.383 > 109 113 Tl 0.36993548611843 0.83742340874638 0.08333333333333 204.383 > 109 114 Tl 0.86993548611843 0.83742340874638 0.08333333333333 204.383 > 109 115 Tl 0.36993548611843 0.17075674207972 0.41666666666667 204.383 > 109 116 Tl 0.86993548611843 0.17075674207972 0.41666666666667 204.383 > 109 117 Tl 0.36993548611843 0.50409007541305 0.41666666666667 204.383 > 109 118 Tl 0.86993548611843 0.50409007541305 0.41666666666667 204.383 > 109 119 Tl 0.36993548611843 0.83742340874638 0.41666666666667 204.383 > 109 120 Tl 0.86993548611843 0.83742340874638 0.41666666666667 204.383 > 109 121 Tl 0.36993548611843 0.17075674207972 0.75000000000000 204.383 > 109 122 Tl 0.86993548611843 0.17075674207972 0.75000000000000 204.383 > 109 123 Tl 0.36993548611843 0.50409007541305 0.75000000000000 204.383 > 109 124 Tl 0.86993548611843 0.50409007541305 0.75000000000000 204.383 > 109 125 Tl 0.36993548611843 0.83742340874638 0.75000000000000 204.383 > 109 126 Tl 0.86993548611843 0.83742340874638 0.75000000000000 204.383 > 109 127 Tl 0.13006451388157 0.16257659125362 0.25000000000000 204.383 > 127 128 Tl 0.63006451388157 0.16257659125362 0.25000000000000 204.383 > 127 129 Tl 0.13006451388157 0.49590992458695 0.25000000000000 204.383 > 127 130 Tl 0.63006451388157 0.49590992458695 0.25000000000000 204.383 > 127 131 Tl 0.13006451388157 0.82924325792028 0.25000000000000 204.383 > 127 132 Tl 0.63006451388157 0.82924325792028 0.25000000000000 204.383 > 127 133 Tl 0.13006451388157 0.16257659125362 0.58333333333333 204.383 > 127 134 Tl 0.63006451388157 0.16257659125362 0.58333333333333 204.383 > 127 135 Tl 0.13006451388157 0.49590992458695 0.58333333333333 204.383 > 127 136 Tl 0.63006451388157 0.49590992458695 0.58333333333333 204.383 > 127 137 Tl 0.13006451388157 0.82924325792028 0.58333333333333 204.383 > 127 138 Tl 0.63006451388157 0.82924325792028 0.58333333333333 204.383 > 127 139 Tl 0.13006451388157 0.16257659125362 0.91666666666667 204.383 > 127 140 Tl 0.63006451388157 0.16257659125362 0.91666666666667 204.383 > 127 141 Tl 0.13006451388157 0.49590992458695 0.91666666666667 204.383 > 127 142 Tl 0.63006451388157 0.49590992458695 0.91666666666667 204.383 > 127 143 Tl 0.13006451388157 0.82924325792028 0.91666666666667 204.383 > 127 144 Tl 0.63006451388157 0.82924325792028 0.91666666666667 204.383 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6110416 0.0000000 0.0000000 0.0000000 4.7019069 0.0000000 0.0000000 0.0000000 4.8210351 -------------------------- Born effective charges -------------------------- 1 F -1.9885688 0.2509427 0.0000000 0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 2 F -1.9885688 0.2509427 0.0000000 0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 3 F -1.9885688 -0.2509427 0.0000000 -0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 4 F -1.9885688 -0.2509427 0.0000000 -0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 5 Tl 1.9885688 0.2203614 0.0000000 0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 6 Tl 1.9885688 0.2203614 0.0000000 0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 7 Tl 1.9885688 -0.2203614 0.0000000 -0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 8 Tl 1.9885688 -0.2203614 0.0000000 -0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:37:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:37:40]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.009833920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.472964250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.043626900000000 Atomic positions (fractional): 1 F 0.85657142359504 0.07191800664360 0.25000000000000 18.998 2 F 0.14342857640496 0.92808199335640 0.75000000000000 18.998 3 F 0.14342857640496 0.57191800664360 0.25000000000000 18.998 4 F 0.85657142359504 0.42808199335640 0.75000000000000 18.998 5 Tl 0.26012902776314 0.01227022623915 0.25000000000000 204.383 6 Tl 0.73987097223686 0.98772977376085 0.75000000000000 204.383 7 Tl 0.73987097223686 0.51227022623915 0.25000000000000 204.383 8 Tl 0.26012902776314 0.48772977376085 0.75000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.019667840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.418892750000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.130880699999999 Atomic positions (fractional): 1 F 0.42828571179752 0.02397266888120 0.08333333333333 18.998 > 1 2 F 0.92828571179752 0.02397266888120 0.08333333333333 18.998 > 1 3 F 0.42828571179752 0.35730600221453 0.08333333333333 18.998 > 1 4 F 0.92828571179752 0.35730600221453 0.08333333333333 18.998 > 1 5 F 0.42828571179752 0.69063933554787 0.08333333333333 18.998 > 1 6 F 0.92828571179752 0.69063933554787 0.08333333333333 18.998 > 1 7 F 0.42828571179752 0.02397266888120 0.41666666666667 18.998 > 1 8 F 0.92828571179752 0.02397266888120 0.41666666666667 18.998 > 1 9 F 0.42828571179752 0.35730600221453 0.41666666666667 18.998 > 1 10 F 0.92828571179752 0.35730600221453 0.41666666666667 18.998 > 1 11 F 0.42828571179752 0.69063933554787 0.41666666666667 18.998 > 1 12 F 0.92828571179752 0.69063933554787 0.41666666666667 18.998 > 1 13 F 0.42828571179752 0.02397266888120 0.75000000000000 18.998 > 1 14 F 0.92828571179752 0.02397266888120 0.75000000000000 18.998 > 1 15 F 0.42828571179752 0.35730600221453 0.75000000000000 18.998 > 1 16 F 0.92828571179752 0.35730600221453 0.75000000000000 18.998 > 1 17 F 0.42828571179752 0.69063933554787 0.75000000000000 18.998 > 1 18 F 0.92828571179752 0.69063933554787 0.75000000000000 18.998 > 1 19 F 0.07171428820248 0.30936066445213 0.25000000000000 18.998 > 19 20 F 0.57171428820248 0.30936066445213 0.25000000000000 18.998 > 19 21 F 0.07171428820248 0.64269399778547 0.25000000000000 18.998 > 19 22 F 0.57171428820248 0.64269399778547 0.25000000000000 18.998 > 19 23 F 0.07171428820248 0.97602733111880 0.25000000000000 18.998 > 19 24 F 0.57171428820248 0.97602733111880 0.25000000000000 18.998 > 19 25 F 0.07171428820248 0.30936066445213 0.58333333333333 18.998 > 19 26 F 0.57171428820248 0.30936066445213 0.58333333333333 18.998 > 19 27 F 0.07171428820248 0.64269399778547 0.58333333333333 18.998 > 19 28 F 0.57171428820248 0.64269399778547 0.58333333333333 18.998 > 19 29 F 0.07171428820248 0.97602733111880 0.58333333333333 18.998 > 19 30 F 0.57171428820248 0.97602733111880 0.58333333333333 18.998 > 19 31 F 0.07171428820248 0.30936066445213 0.91666666666667 18.998 > 19 32 F 0.57171428820248 0.30936066445213 0.91666666666667 18.998 > 19 33 F 0.07171428820248 0.64269399778547 0.91666666666667 18.998 > 19 34 F 0.57171428820248 0.64269399778547 0.91666666666667 18.998 > 19 35 F 0.07171428820248 0.97602733111880 0.91666666666667 18.998 > 19 36 F 0.57171428820248 0.97602733111880 0.91666666666667 18.998 > 19 37 F 0.07171428820248 0.19063933554787 0.08333333333333 18.998 > 37 38 F 0.57171428820248 0.19063933554787 0.08333333333333 18.998 > 37 39 F 0.07171428820248 0.52397266888120 0.08333333333333 18.998 > 37 40 F 0.57171428820248 0.52397266888120 0.08333333333333 18.998 > 37 41 F 0.07171428820248 0.85730600221453 0.08333333333333 18.998 > 37 42 F 0.57171428820248 0.85730600221453 0.08333333333333 18.998 > 37 43 F 0.07171428820248 0.19063933554787 0.41666666666667 18.998 > 37 44 F 0.57171428820248 0.19063933554787 0.41666666666667 18.998 > 37 45 F 0.07171428820248 0.52397266888120 0.41666666666667 18.998 > 37 46 F 0.57171428820248 0.52397266888120 0.41666666666667 18.998 > 37 47 F 0.07171428820248 0.85730600221453 0.41666666666667 18.998 > 37 48 F 0.57171428820248 0.85730600221453 0.41666666666667 18.998 > 37 49 F 0.07171428820248 0.19063933554787 0.75000000000000 18.998 > 37 50 F 0.57171428820248 0.19063933554787 0.75000000000000 18.998 > 37 51 F 0.07171428820248 0.52397266888120 0.75000000000000 18.998 > 37 52 F 0.57171428820248 0.52397266888120 0.75000000000000 18.998 > 37 53 F 0.07171428820248 0.85730600221453 0.75000000000000 18.998 > 37 54 F 0.57171428820248 0.85730600221453 0.75000000000000 18.998 > 37 55 F 0.42828571179752 0.14269399778547 0.25000000000000 18.998 > 55 56 F 0.92828571179752 0.14269399778547 0.25000000000000 18.998 > 55 57 F 0.42828571179752 0.47602733111880 0.25000000000000 18.998 > 55 58 F 0.92828571179752 0.47602733111880 0.25000000000000 18.998 > 55 59 F 0.42828571179752 0.80936066445213 0.25000000000000 18.998 > 55 60 F 0.92828571179752 0.80936066445213 0.25000000000000 18.998 > 55 61 F 0.42828571179752 0.14269399778547 0.58333333333333 18.998 > 55 62 F 0.92828571179752 0.14269399778547 0.58333333333333 18.998 > 55 63 F 0.42828571179752 0.47602733111880 0.58333333333333 18.998 > 55 64 F 0.92828571179752 0.47602733111880 0.58333333333333 18.998 > 55 65 F 0.42828571179752 0.80936066445213 0.58333333333333 18.998 > 55 66 F 0.92828571179752 0.80936066445213 0.58333333333333 18.998 > 55 67 F 0.42828571179752 0.14269399778547 0.91666666666667 18.998 > 55 68 F 0.92828571179752 0.14269399778547 0.91666666666667 18.998 > 55 69 F 0.42828571179752 0.47602733111880 0.91666666666667 18.998 > 55 70 F 0.92828571179752 0.47602733111880 0.91666666666667 18.998 > 55 71 F 0.42828571179752 0.80936066445213 0.91666666666667 18.998 > 55 72 F 0.92828571179752 0.80936066445213 0.91666666666667 18.998 > 55 73 Tl 0.13006451388157 0.00409007541305 0.08333333333333 204.383 > 73 74 Tl 0.63006451388157 0.00409007541305 0.08333333333333 204.383 > 73 75 Tl 0.13006451388157 0.33742340874638 0.08333333333333 204.383 > 73 76 Tl 0.63006451388157 0.33742340874638 0.08333333333333 204.383 > 73 77 Tl 0.13006451388157 0.67075674207972 0.08333333333333 204.383 > 73 78 Tl 0.63006451388157 0.67075674207972 0.08333333333333 204.383 > 73 79 Tl 0.13006451388157 0.00409007541305 0.41666666666667 204.383 > 73 80 Tl 0.63006451388157 0.00409007541305 0.41666666666667 204.383 > 73 81 Tl 0.13006451388157 0.33742340874638 0.41666666666667 204.383 > 73 82 Tl 0.63006451388157 0.33742340874638 0.41666666666667 204.383 > 73 83 Tl 0.13006451388157 0.67075674207972 0.41666666666667 204.383 > 73 84 Tl 0.63006451388157 0.67075674207972 0.41666666666667 204.383 > 73 85 Tl 0.13006451388157 0.00409007541305 0.75000000000000 204.383 > 73 86 Tl 0.63006451388157 0.00409007541305 0.75000000000000 204.383 > 73 87 Tl 0.13006451388157 0.33742340874638 0.75000000000000 204.383 > 73 88 Tl 0.63006451388157 0.33742340874638 0.75000000000000 204.383 > 73 89 Tl 0.13006451388157 0.67075674207972 0.75000000000000 204.383 > 73 90 Tl 0.63006451388157 0.67075674207972 0.75000000000000 204.383 > 73 91 Tl 0.36993548611843 0.32924325792028 0.25000000000000 204.383 > 91 92 Tl 0.86993548611843 0.32924325792028 0.25000000000000 204.383 > 91 93 Tl 0.36993548611843 0.66257659125362 0.25000000000000 204.383 > 91 94 Tl 0.86993548611843 0.66257659125362 0.25000000000000 204.383 > 91 95 Tl 0.36993548611843 0.99590992458695 0.25000000000000 204.383 > 91 96 Tl 0.86993548611843 0.99590992458695 0.25000000000000 204.383 > 91 97 Tl 0.36993548611843 0.32924325792028 0.58333333333333 204.383 > 91 98 Tl 0.86993548611843 0.32924325792028 0.58333333333333 204.383 > 91 99 Tl 0.36993548611843 0.66257659125362 0.58333333333333 204.383 > 91 100 Tl 0.86993548611843 0.66257659125362 0.58333333333333 204.383 > 91 101 Tl 0.36993548611843 0.99590992458695 0.58333333333333 204.383 > 91 102 Tl 0.86993548611843 0.99590992458695 0.58333333333333 204.383 > 91 103 Tl 0.36993548611843 0.32924325792028 0.91666666666667 204.383 > 91 104 Tl 0.86993548611843 0.32924325792028 0.91666666666667 204.383 > 91 105 Tl 0.36993548611843 0.66257659125362 0.91666666666667 204.383 > 91 106 Tl 0.86993548611843 0.66257659125362 0.91666666666667 204.383 > 91 107 Tl 0.36993548611843 0.99590992458695 0.91666666666667 204.383 > 91 108 Tl 0.86993548611843 0.99590992458695 0.91666666666667 204.383 > 91 109 Tl 0.36993548611843 0.17075674207972 0.08333333333333 204.383 > 109 110 Tl 0.86993548611843 0.17075674207972 0.08333333333333 204.383 > 109 111 Tl 0.36993548611843 0.50409007541305 0.08333333333333 204.383 > 109 112 Tl 0.86993548611843 0.50409007541305 0.08333333333333 204.383 > 109 113 Tl 0.36993548611843 0.83742340874638 0.08333333333333 204.383 > 109 114 Tl 0.86993548611843 0.83742340874638 0.08333333333333 204.383 > 109 115 Tl 0.36993548611843 0.17075674207972 0.41666666666667 204.383 > 109 116 Tl 0.86993548611843 0.17075674207972 0.41666666666667 204.383 > 109 117 Tl 0.36993548611843 0.50409007541305 0.41666666666667 204.383 > 109 118 Tl 0.86993548611843 0.50409007541305 0.41666666666667 204.383 > 109 119 Tl 0.36993548611843 0.83742340874638 0.41666666666667 204.383 > 109 120 Tl 0.86993548611843 0.83742340874638 0.41666666666667 204.383 > 109 121 Tl 0.36993548611843 0.17075674207972 0.75000000000000 204.383 > 109 122 Tl 0.86993548611843 0.17075674207972 0.75000000000000 204.383 > 109 123 Tl 0.36993548611843 0.50409007541305 0.75000000000000 204.383 > 109 124 Tl 0.86993548611843 0.50409007541305 0.75000000000000 204.383 > 109 125 Tl 0.36993548611843 0.83742340874638 0.75000000000000 204.383 > 109 126 Tl 0.86993548611843 0.83742340874638 0.75000000000000 204.383 > 109 127 Tl 0.13006451388157 0.16257659125362 0.25000000000000 204.383 > 127 128 Tl 0.63006451388157 0.16257659125362 0.25000000000000 204.383 > 127 129 Tl 0.13006451388157 0.49590992458695 0.25000000000000 204.383 > 127 130 Tl 0.63006451388157 0.49590992458695 0.25000000000000 204.383 > 127 131 Tl 0.13006451388157 0.82924325792028 0.25000000000000 204.383 > 127 132 Tl 0.63006451388157 0.82924325792028 0.25000000000000 204.383 > 127 133 Tl 0.13006451388157 0.16257659125362 0.58333333333333 204.383 > 127 134 Tl 0.63006451388157 0.16257659125362 0.58333333333333 204.383 > 127 135 Tl 0.13006451388157 0.49590992458695 0.58333333333333 204.383 > 127 136 Tl 0.63006451388157 0.49590992458695 0.58333333333333 204.383 > 127 137 Tl 0.13006451388157 0.82924325792028 0.58333333333333 204.383 > 127 138 Tl 0.63006451388157 0.82924325792028 0.58333333333333 204.383 > 127 139 Tl 0.13006451388157 0.16257659125362 0.91666666666667 204.383 > 127 140 Tl 0.63006451388157 0.16257659125362 0.91666666666667 204.383 > 127 141 Tl 0.13006451388157 0.49590992458695 0.91666666666667 204.383 > 127 142 Tl 0.63006451388157 0.49590992458695 0.91666666666667 204.383 > 127 143 Tl 0.13006451388157 0.82924325792028 0.91666666666667 204.383 > 127 144 Tl 0.63006451388157 0.82924325792028 0.91666666666667 204.383 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6110416 0.0000000 0.0000000 0.0000000 4.7019069 0.0000000 0.0000000 0.0000000 4.8210351 -------------------------- Born effective charges -------------------------- 1 F -1.9885688 0.2509427 0.0000000 0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 2 F -1.9885688 0.2509427 0.0000000 0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 3 F -1.9885688 -0.2509427 0.0000000 -0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 4 F -1.9885688 -0.2509427 0.0000000 -0.2701989 -1.7336980 0.0000000 0.0000000 0.0000000 -1.8331270 5 Tl 1.9885688 0.2203614 0.0000000 0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 6 Tl 1.9885688 0.2203614 0.0000000 0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 7 Tl 1.9885688 -0.2203614 0.0000000 -0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 8 Tl 1.9885688 -0.2203614 0.0000000 -0.1458041 1.7336980 0.0000000 0.0000000 0.0000000 1.8331270 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 9 10 ] 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: 0.76, Number of G-points: 295, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/150) ======================= 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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 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 1.096 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.863 ( 0.000 0.000 0.000) 0.000 5.988 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/150) ======================= 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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.116 ( 5.536 0.000 0.000) 5.536 0.180 ( 8.460 0.000 0.000) 8.460 0.339 ( 15.657 0.000 0.000) 15.657 1.127 ( 0.949 0.000 0.000) 0.949 1.151 ( 1.864 0.000 0.000) 1.864 1.159 ( -1.686 0.000 0.000) 1.686 1.404 ( 1.045 0.000 0.000) 1.045 1.435 ( -0.066 0.000 0.000) 0.066 1.711 ( 0.047 0.000 0.000) 0.047 1.817 ( -0.992 0.000 0.000) 0.992 2.094 ( -0.423 0.000 0.000) 0.423 2.705 ( 0.468 0.000 0.000) 0.468 2.709 ( 0.136 0.000 0.000) 0.136 3.725 ( 1.656 0.000 0.000) 1.656 3.875 ( -1.747 0.000 0.000) 1.747 3.905 ( 0.731 0.000 0.000) 0.731 3.982 ( 0.529 0.000 0.000) 0.529 4.684 ( -2.613 0.000 0.000) 2.613 4.983 ( -1.212 0.000 0.000) 1.212 4.983 ( -2.700 0.000 0.000) 2.700 5.738 ( 13.166 0.000 0.000) 13.166 5.982 ( 10.719 0.000 0.000) 10.719 6.036 ( 4.399 0.000 0.000) 4.399 9.605 ( -0.533 0.000 0.000) 0.533 ======================= Grid point 2 (3/150) ======================= 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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 5.002 0.000 0.000) 5.002 0.347 ( 7.470 0.000 0.000) 7.470 0.637 ( 12.671 0.000 0.000) 12.671 1.108 ( -1.522 0.000 0.000) 1.522 1.110 ( -2.879 0.000 0.000) 2.879 1.234 ( 4.515 0.000 0.000) 4.515 1.430 ( -0.376 0.000 0.000) 0.376 1.433 ( 1.686 0.000 0.000) 1.686 1.716 ( 0.428 0.000 0.000) 0.428 1.789 ( -1.615 0.000 0.000) 1.615 2.084 ( -0.566 0.000 0.000) 0.566 2.712 ( 0.124 0.000 0.000) 0.124 2.718 ( 0.764 0.000 0.000) 0.764 3.772 ( 2.696 0.000 0.000) 2.696 3.828 ( -2.579 0.000 0.000) 2.579 3.925 ( 1.048 0.000 0.000) 1.048 3.996 ( 0.777 0.000 0.000) 0.777 4.617 ( -3.511 0.000 0.000) 3.511 4.909 ( -4.170 0.000 0.000) 4.170 4.950 ( -1.775 0.000 0.000) 1.775 6.074 ( 17.392 0.000 0.000) 17.392 6.152 ( 6.203 0.000 0.000) 6.203 6.259 ( 14.455 0.000 0.000) 14.455 9.590 ( -0.811 0.000 0.000) 0.811 ======================= Grid point 3 (4/150) ======================= 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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 3.182 0.000 0.000) 3.182 0.481 ( 5.012 0.000 0.000) 5.012 0.850 ( 7.404 0.000 0.000) 7.404 1.049 ( -2.697 0.000 0.000) 2.697 1.076 ( -1.343 0.000 0.000) 1.343 1.314 ( 2.856 0.000 0.000) 2.856 1.419 ( -0.602 0.000 0.000) 0.602 1.468 ( 1.446 0.000 0.000) 1.446 1.726 ( 0.478 0.000 0.000) 0.478 1.756 ( -1.399 0.000 0.000) 1.399 2.073 ( -0.372 0.000 0.000) 0.372 2.714 ( 0.039 0.000 0.000) 0.039 2.734 ( 0.627 0.000 0.000) 0.627 3.778 ( -1.914 0.000 0.000) 1.914 3.827 ( 2.260 0.000 0.000) 2.260 3.946 ( 0.857 0.000 0.000) 0.857 4.011 ( 0.581 0.000 0.000) 0.581 4.551 ( -2.558 0.000 0.000) 2.558 4.826 ( -3.300 0.000 0.000) 3.300 4.916 ( -1.305 0.000 0.000) 1.305 6.268 ( 4.377 0.000 0.000) 4.377 6.391 ( 11.661 0.000 0.000) 11.661 6.524 ( 9.774 0.000 0.000) 9.774 9.574 ( -0.618 0.000 0.000) 0.618 ======================= Grid point 4 (5/150) ======================= 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 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 0.000 0.000) 0.000 0.537 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 6.316 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.630 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/150) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( 0.000 6.818 0.000) 6.818 0.236 ( 0.000 11.456 0.000) 11.456 0.315 ( 0.000 16.053 0.000) 16.053 1.171 ( 0.000 1.960 0.000) 1.960 1.179 ( 0.000 -3.734 0.000) 3.734 1.191 ( 0.000 1.258 0.000) 1.258 1.373 ( 0.000 -1.848 0.000) 1.848 1.472 ( 0.000 2.661 0.000) 2.661 1.694 ( 0.000 -1.693 0.000) 1.693 1.809 ( 0.000 -1.867 0.000) 1.867 2.125 ( 0.000 2.764 0.000) 2.764 2.709 ( 0.000 -0.127 0.000) 0.127 2.718 ( 0.000 1.747 0.000) 1.747 3.584 ( 0.000 -8.578 0.000) 8.578 4.017 ( 0.000 8.570 0.000) 8.570 4.150 ( 0.000 15.999 0.000) 15.999 4.699 ( 0.000 -0.375 0.000) 0.375 4.988 ( 0.000 -2.325 0.000) 2.325 5.050 ( 0.000 4.109 0.000) 4.109 5.367 ( 0.000 -0.154 0.000) 0.154 5.872 ( 0.000 1.281 0.000) 1.281 5.977 ( 0.000 -1.013 0.000) 1.013 6.336 ( 0.000 8.699 0.000) 8.699 7.544 ( 0.000 -3.340 0.000) 3.340 ======================= Grid point 10 (7/150) ======================= q-point: ( 0.12 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 2.716 7.284 0.000) 7.774 0.296 ( 5.052 9.062 0.000) 10.375 0.393 ( 10.506 7.388 0.000) 12.844 1.144 ( -0.338 0.637 0.000) 0.721 1.175 ( -1.545 1.437 0.000) 2.110 1.222 ( 1.703 1.231 0.000) 2.101 1.384 ( 1.022 -1.909 0.000) 2.165 1.394 ( -2.857 1.288 0.000) 3.134 1.688 ( -0.517 -2.164 0.000) 2.224 1.798 ( -0.996 -1.870 0.000) 2.119 2.124 ( -0.104 2.959 0.000) 2.961 2.696 ( -0.755 -0.517 0.000) 0.915 2.723 ( 0.473 1.753 0.000) 1.816 3.593 ( 0.858 -8.739 0.000) 8.781 4.005 ( -1.055 8.621 0.000) 8.686 4.120 ( -1.876 15.505 0.000) 15.618 4.558 ( -13.867 14.399 0.000) 19.991 4.839 ( -14.406 19.426 0.000) 24.185 4.960 ( -2.662 -2.287 0.000) 3.509 5.083 ( -3.531 13.885 0.000) 14.327 5.741 ( 11.290 0.804 0.000) 11.319 6.024 ( 6.185 7.024 0.000) 9.359 6.174 ( 3.131 10.303 0.000) 10.768 8.773 ( 40.925 -50.976 0.000) 65.371 ======================= Grid point 11 (8/150) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 4.492 5.828 0.000) 7.359 0.417 ( 6.083 6.246 0.000) 8.719 0.626 ( 10.312 0.934 0.000) 10.354 1.129 ( -2.680 1.819 0.000) 3.239 1.143 ( 0.166 2.400 0.000) 2.406 1.266 ( 2.418 1.129 0.000) 2.669 1.394 ( 1.647 -0.549 0.000) 1.736 1.413 ( 1.698 -1.964 0.000) 2.596 1.678 ( -0.330 -3.334 0.000) 3.350 1.770 ( -1.630 -1.887 0.000) 2.494 2.121 ( -0.155 3.514 0.000) 3.517 2.684 ( -0.420 -1.461 0.000) 1.520 2.736 ( 0.773 1.768 0.000) 1.929 3.614 ( 0.971 -8.935 0.000) 8.987 3.981 ( -1.023 8.531 0.000) 8.592 4.126 ( 2.124 13.799 0.000) 13.961 4.364 ( -4.855 27.142 0.000) 27.573 4.697 ( -4.143 9.793 0.000) 10.634 4.886 ( -4.098 -2.174 0.000) 4.639 5.030 ( -2.635 9.217 0.000) 9.586 6.071 ( 16.500 -0.131 0.000) 16.500 6.148 ( 6.470 1.633 0.000) 6.672 6.344 ( 11.545 6.246 0.000) 13.126 9.231 ( 10.605 -30.415 0.000) 32.211 ======================= Grid point 12 (9/150) ======================= q-point: ( 0.38 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 3.508 7.426 0.000) 8.213 0.531 ( 4.404 4.674 0.000) 6.422 0.796 ( 5.639 -2.912 0.000) 6.346 1.072 ( -2.512 2.224 0.000) 3.355 1.156 ( 0.935 5.575 0.000) 5.653 1.299 ( 0.591 -2.038 0.000) 2.122 1.434 ( 1.805 2.202 0.000) 2.847 1.448 ( 1.480 -1.932 0.000) 2.433 1.675 ( -0.050 -4.452 0.000) 4.452 1.736 ( -1.422 -1.926 0.000) 2.394 2.119 ( -0.043 4.151 0.000) 4.151 2.678 ( -0.208 -1.992 0.000) 2.003 2.752 ( 0.634 1.784 0.000) 1.894 3.628 ( 0.321 -8.538 0.000) 8.544 3.969 ( -0.117 7.806 0.000) 7.807 4.141 ( -1.419 13.601 0.000) 13.675 4.342 ( 2.547 29.392 0.000) 29.502 4.618 ( -3.535 7.919 0.000) 8.672 4.805 ( -3.228 -2.020 0.000) 3.807 4.975 ( -2.278 6.264 0.000) 6.665 6.236 ( 4.282 -2.517 0.000) 4.967 6.410 ( 11.861 1.730 0.000) 11.986 6.569 ( 8.596 3.815 0.000) 9.405 9.361 ( 3.221 -19.491 0.000) 19.756 ======================= Grid point 13 (10/150) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 8.331 0.000) 8.331 0.581 ( 0.000 4.128 0.000) 4.128 0.854 ( 0.000 -4.131 0.000) 4.131 1.042 ( 0.000 2.437 0.000) 2.437 1.169 ( 0.000 7.230 0.000) 7.230 1.301 ( 0.000 -3.390 0.000) 3.390 1.455 ( 0.000 3.278 0.000) 3.278 1.465 ( 0.000 -1.895 0.000) 1.895 1.675 ( 0.000 -4.925 0.000) 4.925 1.719 ( 0.000 -1.954 0.000) 1.954 2.119 ( 0.000 4.440 0.000) 4.440 2.676 ( 0.000 -2.140 0.000) 2.140 2.759 ( 0.000 1.792 0.000) 1.792 3.630 ( 0.000 -8.098 0.000) 8.098 3.970 ( 0.000 7.211 0.000) 7.211 4.115 ( 0.000 14.101 0.000) 14.101 4.390 ( 0.000 32.872 0.000) 32.872 4.569 ( 0.000 4.109 0.000) 4.109 4.769 ( 0.000 -1.937 0.000) 1.937 4.949 ( 0.000 4.736 0.000) 4.736 6.284 ( 0.000 -2.776 0.000) 2.776 6.539 ( 0.000 1.919 0.000) 1.919 6.663 ( 0.000 2.877 0.000) 2.877 9.392 ( 0.000 -16.316 0.000) 16.316 ======================= Grid point 18 (11/150) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 8.915 0.000) 8.915 0.462 ( 0.000 10.752 0.000) 10.752 0.640 ( 0.000 15.386 0.000) 15.386 1.096 ( 0.000 -4.257 0.000) 4.257 1.212 ( 0.000 -0.160 0.000) 0.160 1.220 ( 0.000 2.720 0.000) 2.720 1.334 ( 0.000 -0.935 0.000) 0.935 1.515 ( 0.000 1.209 0.000) 1.209 1.642 ( 0.000 -3.441 0.000) 3.441 1.754 ( 0.000 -3.491 0.000) 3.491 2.210 ( 0.000 5.489 0.000) 5.489 2.694 ( 0.000 -1.427 0.000) 1.427 2.770 ( 0.000 3.315 0.000) 3.315 3.406 ( 0.000 -8.654 0.000) 8.654 4.195 ( 0.000 8.782 0.000) 8.782 4.548 ( 0.000 20.777 0.000) 20.777 4.732 ( 0.000 3.949 0.000) 3.949 4.920 ( 0.000 -4.351 0.000) 4.351 5.125 ( 0.000 2.940 0.000) 2.940 5.362 ( 0.000 -0.346 0.000) 0.346 5.925 ( 0.000 3.774 0.000) 3.774 5.955 ( 0.000 -0.789 0.000) 0.789 6.556 ( 0.000 12.044 0.000) 12.044 7.447 ( 0.000 -6.034 0.000) 6.034 ======================= Grid point 19 (12/150) ======================= q-point: ( 0.12 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 6.119 7.179 0.000) 9.433 0.494 ( 2.919 10.008 0.000) 10.425 0.629 ( 0.667 14.022 0.000) 14.038 1.112 ( 1.402 -3.433 0.000) 3.708 1.206 ( -0.758 0.804 0.000) 1.105 1.243 ( 1.841 2.091 0.000) 2.786 1.339 ( 0.529 -1.722 0.000) 1.801 1.452 ( -3.629 2.445 0.000) 4.376 1.627 ( -1.351 -3.751 0.000) 3.987 1.743 ( -1.005 -3.494 0.000) 3.635 2.213 ( 0.211 5.606 0.000) 5.610 2.681 ( -0.969 -1.198 0.000) 1.541 2.775 ( 0.488 3.325 0.000) 3.361 3.414 ( 0.751 -8.686 0.000) 8.718 4.182 ( -1.235 8.628 0.000) 8.716 4.496 ( -4.078 18.366 0.000) 18.814 4.700 ( -1.393 7.938 0.000) 8.059 4.892 ( -2.553 -4.278 0.000) 4.982 5.024 ( -6.345 4.322 0.000) 7.677 5.396 ( 0.679 8.710 0.000) 8.737 5.796 ( 8.268 4.889 0.000) 9.606 6.209 ( 9.104 7.944 0.000) 12.083 6.431 ( -7.117 14.764 0.000) 16.390 7.976 ( 34.525 -28.812 0.000) 44.967 ======================= Grid point 20 (13/150) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 4.164 9.407 0.000) 10.287 0.572 ( 4.238 8.514 0.000) 9.510 0.710 ( 5.144 7.088 0.000) 8.758 1.151 ( 2.454 -2.013 0.000) 3.174 1.177 ( -1.916 2.503 0.000) 3.152 1.279 ( 1.404 1.879 0.000) 2.346 1.359 ( 1.444 -2.940 0.000) 3.275 1.434 ( 1.710 2.369 0.000) 2.922 1.596 ( -1.436 -4.520 0.000) 4.743 1.714 ( -1.661 -3.512 0.000) 3.885 2.219 ( 0.424 5.969 0.000) 5.984 2.663 ( -0.629 -0.885 0.000) 1.086 2.789 ( 0.797 3.353 0.000) 3.446 3.434 ( 1.065 -8.687 0.000) 8.752 4.150 ( -1.573 8.142 0.000) 8.293 4.461 ( 1.100 16.310 0.000) 16.347 4.687 ( -0.407 11.926 0.000) 11.933 4.822 ( -3.896 -4.070 0.000) 5.634 4.955 ( -0.414 9.725 0.000) 9.734 5.378 ( -2.871 19.550 0.000) 19.760 6.109 ( 16.354 4.632 0.000) 16.998 6.244 ( -1.896 8.583 0.000) 8.790 6.467 ( 9.187 5.230 0.000) 10.571 8.564 ( 21.036 -32.179 0.000) 38.445 ======================= Grid point 21 (14/150) ======================= q-point: ( 0.38 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 5.435 9.544 0.000) 10.983 0.655 ( 3.342 7.232 0.000) 7.967 0.788 ( 2.164 2.462 0.000) 3.278 1.133 ( -1.991 3.593 0.000) 4.107 1.205 ( 2.197 -2.142 0.000) 3.069 1.297 ( 0.486 3.636 0.000) 3.668 1.392 ( 1.467 -3.416 0.000) 3.718 1.486 ( 2.519 1.794 0.000) 3.092 1.571 ( -0.942 -5.138 0.000) 5.224 1.680 ( -1.472 -3.555 0.000) 3.848 2.229 ( 0.497 6.520 0.000) 6.539 2.655 ( -0.185 -0.516 0.000) 0.548 2.805 ( 0.653 3.383 0.000) 3.446 3.454 ( 0.716 -8.520 0.000) 8.550 4.124 ( -0.890 7.418 0.000) 7.471 4.494 ( 0.973 18.728 0.000) 18.754 4.677 ( -0.397 9.782 0.000) 9.790 4.746 ( -3.030 -3.795 0.000) 4.856 4.991 ( 3.713 15.236 0.000) 15.682 5.266 ( -7.322 25.297 0.000) 26.335 6.205 ( 1.528 0.824 0.000) 1.736 6.460 ( 12.031 3.344 0.000) 12.487 6.647 ( 6.838 3.141 0.000) 7.525 8.871 ( 9.211 -26.766 0.000) 28.307 ======================= Grid point 22 (15/150) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 10.986 0.000) 10.986 0.693 ( 0.000 6.701 0.000) 6.701 0.807 ( 0.000 -0.279 0.000) 0.279 1.110 ( 0.000 3.993 0.000) 3.993 1.228 ( 0.000 -3.542 0.000) 3.542 1.304 ( 0.000 5.671 0.000) 5.671 1.410 ( 0.000 -3.485 0.000) 3.485 1.517 ( 0.000 2.406 0.000) 2.406 1.559 ( 0.000 -6.114 0.000) 6.114 1.662 ( 0.000 -3.587 0.000) 3.587 2.235 ( 0.000 6.814 0.000) 6.814 2.654 ( 0.000 -0.310 0.000) 0.310 2.812 ( 0.000 3.397 0.000) 3.397 3.462 ( 0.000 -8.378 0.000) 8.378 4.115 ( 0.000 7.014 0.000) 7.014 4.499 ( 0.000 22.079 0.000) 22.079 4.674 ( 0.000 6.303 0.000) 6.303 4.712 ( 0.000 -3.651 0.000) 3.651 5.086 ( 0.000 8.209 0.000) 8.209 5.129 ( -0.000 35.579 0.000) 35.579 6.230 ( 0.000 -1.618 0.000) 1.618 6.592 ( 0.000 3.420 0.000) 3.420 6.721 ( 0.000 2.164 0.000) 2.164 8.965 ( 0.000 -24.281 0.000) 24.281 ======================= Grid point 27 (16/150) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 9.694 0.000) 9.694 0.671 ( 0.000 9.768 0.000) 9.768 0.890 ( 0.000 5.286 0.000) 5.286 1.037 ( 0.000 1.961 0.000) 1.961 1.151 ( 0.000 -5.296 0.000) 5.296 1.276 ( 0.000 2.690 0.000) 2.690 1.368 ( 0.000 3.727 0.000) 3.727 1.518 ( 0.000 -0.826 0.000) 0.826 1.558 ( 0.000 -4.572 0.000) 4.572 1.670 ( 0.000 -4.680 0.000) 4.680 2.336 ( 0.000 6.628 0.000) 6.628 2.650 ( 0.000 -2.947 0.000) 2.947 2.851 ( 0.000 4.654 0.000) 4.654 3.237 ( 0.000 -7.901 0.000) 7.901 4.370 ( 0.000 8.346 0.000) 8.346 4.815 ( 0.000 -5.903 0.000) 5.903 4.853 ( 0.000 7.477 0.000) 7.477 4.903 ( 0.000 12.678 0.000) 12.678 5.170 ( 0.000 1.697 0.000) 1.697 5.346 ( 0.000 -1.606 0.000) 1.606 5.965 ( 0.000 2.237 0.000) 2.237 6.009 ( 0.000 4.013 0.000) 4.013 6.795 ( 0.000 10.958 0.000) 10.958 7.308 ( 0.000 -7.438 0.000) 7.438 ======================= Grid point 28 (17/150) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 5.507 8.239 0.000) 9.910 0.693 ( 2.052 9.463 0.000) 9.683 0.880 ( -0.768 7.476 0.000) 7.515 1.055 ( 1.768 0.326 0.000) 1.798 1.162 ( 0.977 -4.882 0.000) 4.979 1.292 ( 1.408 2.449 0.000) 2.825 1.359 ( -0.871 3.480 0.000) 3.588 1.472 ( -2.791 -0.464 0.000) 2.829 1.540 ( -1.754 -4.629 0.000) 4.950 1.659 ( -1.012 -4.684 0.000) 4.792 2.341 ( 0.415 6.704 0.000) 6.717 2.643 ( -0.431 -2.558 0.000) 2.595 2.856 ( 0.515 4.672 0.000) 4.700 3.245 ( 0.700 -7.938 0.000) 7.969 4.353 ( -1.570 8.170 0.000) 8.319 4.753 ( -5.044 8.914 0.000) 10.243 4.789 ( -2.385 -5.802 0.000) 6.273 4.934 ( 0.777 10.028 0.000) 10.058 5.113 ( -1.566 6.088 0.000) 6.286 5.469 ( 7.753 -0.165 0.000) 7.754 5.939 ( 8.889 8.994 0.000) 12.645 6.302 ( 13.530 1.453 0.000) 13.608 6.726 ( -6.889 13.478 0.000) 15.137 7.521 ( 19.114 -17.566 0.000) 25.960 ======================= Grid point 29 (18/150) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 4.581 7.898 0.000) 9.131 0.749 ( 3.154 8.755 0.000) 9.306 0.876 ( 0.502 7.027 0.000) 7.045 1.108 ( 3.056 -0.584 0.000) 3.112 1.185 ( 0.950 -3.105 0.000) 3.247 1.329 ( 2.046 2.530 0.000) 3.254 1.338 ( -0.864 2.141 0.000) 2.308 1.444 ( -0.198 -2.058 0.000) 2.068 1.508 ( -0.582 -3.400 0.000) 3.450 1.630 ( -1.686 -4.697 0.000) 4.991 2.354 ( 0.822 6.960 0.000) 7.008 2.638 ( -0.019 -1.814 0.000) 1.814 2.871 ( 0.838 4.719 0.000) 4.793 3.264 ( 1.077 -8.002 0.000) 8.074 4.311 ( -2.200 7.675 0.000) 7.984 4.715 ( 1.348 10.152 0.000) 10.241 4.724 ( -3.595 -5.519 0.000) 6.587 4.955 ( 1.298 9.920 0.000) 10.004 5.134 ( 2.752 10.441 0.000) 10.797 5.600 ( 4.744 2.524 0.000) 5.374 6.248 ( 17.077 8.117 0.000) 18.908 6.505 ( 1.002 9.951 0.000) 10.001 6.558 ( -1.729 10.100 0.000) 10.247 7.970 ( 20.922 -26.581 0.000) 33.827 ======================= Grid point 30 (19/150) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 5.005 6.564 0.000) 8.254 0.813 ( 2.577 8.042 0.000) 8.445 0.880 ( -0.556 5.196 0.000) 5.225 1.160 ( 1.485 -1.060 0.000) 1.825 1.192 ( -0.309 0.506 0.000) 0.593 1.332 ( 0.300 -0.953 0.000) 0.999 1.373 ( 1.990 3.310 0.000) 3.862 1.438 ( -0.396 -5.478 0.000) 5.492 1.524 ( 1.461 -0.475 0.000) 1.536 1.595 ( -1.509 -4.720 0.000) 4.955 2.373 ( 0.899 7.276 0.000) 7.332 2.642 ( 0.311 -1.109 0.000) 1.152 2.888 ( 0.685 4.770 0.000) 4.819 3.285 ( 0.824 -8.011 0.000) 8.054 4.270 ( -1.506 7.044 0.000) 7.203 4.654 ( -2.748 -5.160 0.000) 5.846 4.778 ( 3.937 10.892 0.000) 11.582 4.960 ( -1.330 14.347 0.000) 14.409 5.209 ( 3.968 9.515 0.000) 10.309 5.656 ( 0.535 6.881 0.000) 6.902 6.344 ( -4.476 11.537 0.000) 12.375 6.595 ( 11.377 13.714 0.000) 17.819 6.676 ( 5.057 -0.277 0.000) 5.065 8.317 ( 11.688 -27.664 0.000) 30.032 ======================= Grid point 31 (20/150) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 2.566 0.000) 2.566 0.842 ( 0.000 7.724 0.000) 7.724 0.848 ( -0.000 7.607 0.000) 7.607 1.172 ( 0.000 -1.317 0.000) 1.317 1.185 ( 0.000 2.212 0.000) 2.212 1.339 ( 0.000 -2.401 0.000) 2.401 1.397 ( 0.000 3.654 0.000) 3.654 1.433 ( 0.000 -6.072 0.000) 6.072 1.543 ( 0.000 0.040 0.000) 0.040 1.577 ( 0.000 -4.733 0.000) 4.733 2.384 ( 0.000 7.428 0.000) 7.428 2.646 ( 0.000 -0.807 0.000) 0.807 2.896 ( 0.000 4.792 0.000) 4.792 3.294 ( 0.000 -7.992 0.000) 7.992 4.254 ( 0.000 6.726 0.000) 6.726 4.623 ( 0.000 -4.980 0.000) 4.980 4.839 ( -0.000 10.127 0.000) 10.127 4.924 ( 0.000 17.564 0.000) 17.564 5.260 ( 0.000 8.615 0.000) 8.615 5.650 ( 0.000 10.717 0.000) 10.717 6.300 ( 0.000 10.482 0.000) 10.482 6.724 ( 0.000 12.583 0.000) 12.583 6.728 ( -0.000 -1.793 0.000) 1.793 8.440 ( 0.000 -27.282 0.000) 27.282 ======================= Grid point 36 (21/150) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 8.887 0.000) 8.887 0.826 ( 0.000 -6.815 0.000) 6.815 0.858 ( 0.000 8.641 0.000) 8.641 1.020 ( 0.000 -7.335 0.000) 7.335 1.193 ( 0.000 8.378 0.000) 8.378 1.303 ( 0.000 -1.431 0.000) 1.431 1.461 ( 0.000 5.099 0.000) 5.099 1.478 ( 0.000 -2.118 0.000) 2.118 1.488 ( 0.000 -1.821 0.000) 1.821 1.568 ( 0.000 -5.272 0.000) 5.272 2.467 ( 0.000 5.981 0.000) 5.981 2.574 ( 0.000 -4.516 0.000) 4.516 2.957 ( 0.000 5.826 0.000) 5.826 3.087 ( 0.000 -6.909 0.000) 6.909 4.533 ( 0.000 7.755 0.000) 7.755 4.683 ( 0.000 -6.991 0.000) 6.991 5.003 ( 0.000 6.031 0.000) 6.031 5.048 ( 0.000 2.081 0.000) 2.081 5.208 ( 0.000 2.525 0.000) 2.525 5.284 ( 0.000 -4.299 0.000) 4.299 6.034 ( 0.000 3.405 0.000) 3.405 6.064 ( 0.000 0.807 0.000) 0.807 6.992 ( 0.000 8.567 0.000) 8.567 7.154 ( 0.000 -7.674 0.000) 7.674 ======================= Grid point 37 (22/150) ======================= q-point: ( 0.12 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 3.932 7.894 0.000) 8.819 0.855 ( 2.366 -5.835 0.000) 6.296 0.876 ( 1.664 8.497 0.000) 8.658 1.036 ( 1.427 -7.206 0.000) 7.346 1.188 ( -0.386 8.477 0.000) 8.486 1.311 ( 0.738 -2.279 0.000) 2.396 1.441 ( -2.636 -1.054 0.000) 2.839 1.450 ( -1.042 5.103 0.000) 5.208 1.465 ( -1.548 -2.428 0.000) 2.879 1.557 ( -1.024 -5.282 0.000) 5.381 2.472 ( 0.466 5.898 0.000) 5.917 2.575 ( 0.165 -4.222 0.000) 4.225 2.963 ( 0.560 5.857 0.000) 5.884 3.094 ( 0.628 -6.949 0.000) 6.978 4.513 ( -1.893 7.598 0.000) 7.831 4.660 ( -2.165 -6.863 0.000) 7.196 4.914 ( -3.649 6.610 0.000) 7.550 5.001 ( -2.187 -1.541 0.000) 2.675 5.278 ( 5.105 8.074 0.000) 9.553 5.413 ( 7.779 -5.022 0.000) 9.259 6.136 ( 11.744 9.260 0.000) 14.956 6.275 ( 13.754 -4.099 0.000) 14.352 6.976 ( -1.512 11.562 0.000) 11.660 7.219 ( 7.217 -12.889 0.000) 14.772 ======================= Grid point 38 (23/150) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 3.656 6.349 0.000) 7.326 0.901 ( 1.726 -3.528 0.000) 3.928 0.922 ( 2.603 8.137 0.000) 8.543 1.075 ( 2.208 -6.825 0.000) 7.173 1.188 ( 0.506 7.000 0.000) 7.018 1.324 ( -0.027 -5.302 0.000) 5.302 1.409 ( 0.290 1.801 0.000) 1.824 1.420 ( -1.684 5.059 0.000) 5.332 1.458 ( 1.161 -2.361 0.000) 2.631 1.527 ( -1.702 -5.302 0.000) 5.569 2.487 ( 0.970 5.821 0.000) 5.901 2.583 ( 0.667 -3.678 0.000) 3.738 2.979 ( 0.907 5.933 0.000) 6.002 3.111 ( 1.000 -7.043 0.000) 7.113 4.462 ( -2.754 7.172 0.000) 7.683 4.601 ( -3.215 -6.512 0.000) 7.262 4.906 ( 2.677 8.265 0.000) 8.688 5.019 ( 3.512 -2.074 0.000) 4.079 5.371 ( 3.552 10.836 0.000) 11.403 5.548 ( 4.981 -6.335 0.000) 8.059 6.406 ( 10.543 6.800 0.000) 12.546 6.509 ( 7.817 -3.133 0.000) 8.421 6.971 ( 2.837 23.324 0.000) 23.496 7.458 ( 14.429 -24.413 0.000) 28.358 ======================= Grid point 39 (24/150) ======================= q-point: ( 0.38 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.535 4.338 0.000) 5.024 0.923 ( 0.422 -1.311 0.000) 1.378 0.974 ( 2.150 7.741 0.000) 8.034 1.119 ( 1.749 -6.209 0.000) 6.450 1.199 ( 0.326 4.720 0.000) 4.731 1.314 ( -0.516 -6.031 0.000) 6.053 1.386 ( -1.395 4.808 0.000) 5.006 1.443 ( 2.056 3.074 0.000) 3.699 1.492 ( -1.513 -5.302 0.000) 5.513 1.498 ( 2.005 -2.157 0.000) 2.945 2.509 ( 1.007 5.760 0.000) 5.847 2.600 ( 0.791 -3.191 0.000) 3.287 2.998 ( 0.736 6.011 0.000) 6.056 3.131 ( 0.798 -7.124 0.000) 7.169 4.410 ( -2.003 6.652 0.000) 6.948 4.539 ( -2.407 -6.082 0.000) 6.541 4.994 ( 4.806 9.559 0.000) 10.699 5.107 ( 3.712 -0.141 0.000) 3.715 5.420 ( 1.334 10.660 0.000) 10.743 5.613 ( 1.321 -7.633 0.000) 7.746 6.509 ( 0.876 5.964 0.000) 6.028 6.617 ( 3.160 -4.426 0.000) 5.438 7.105 ( 7.748 30.951 0.000) 31.906 7.735 ( 10.441 -30.022 0.000) 31.786 ======================= Grid point 40 (25/150) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 2.593 0.000) 2.593 0.924 ( -0.000 0.078 0.000) 0.078 0.999 ( 0.000 7.553 0.000) 7.553 1.139 ( 0.000 -5.762 0.000) 5.762 1.201 ( 0.000 4.091 0.000) 4.091 1.308 ( 0.000 -5.915 0.000) 5.915 1.370 ( 0.000 4.523 0.000) 4.523 1.468 ( 0.000 3.112 0.000) 3.112 1.474 ( 0.000 -5.285 0.000) 5.285 1.521 ( 0.000 -2.010 0.000) 2.010 2.521 ( 0.000 5.727 0.000) 5.727 2.610 ( 0.000 -2.994 0.000) 2.994 3.006 ( 0.000 6.044 0.000) 6.044 3.140 ( 0.000 -7.153 0.000) 7.153 4.388 ( 0.000 6.399 0.000) 6.399 4.513 ( 0.000 -5.872 0.000) 5.872 5.058 ( 0.000 9.710 0.000) 9.710 5.142 ( 0.000 3.045 0.000) 3.045 5.435 ( 0.000 8.831 0.000) 8.831 5.621 ( 0.000 -8.379 0.000) 8.379 6.511 ( 0.000 8.089 0.000) 8.089 6.650 ( 0.000 -5.663 0.000) 5.663 7.197 ( 0.000 31.240 0.000) 31.240 7.849 ( 0.000 -31.148 0.000) 31.148 ======================= Grid point 81 (26/150) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( 0.000 0.000 8.754) 8.754 0.233 ( 0.000 0.000 11.601) 11.601 0.415 ( 0.000 0.000 20.207) 20.207 1.085 ( 0.000 0.000 -0.632) 0.632 1.137 ( 0.000 0.000 -1.116) 1.116 1.238 ( 0.000 0.000 5.755) 5.755 1.399 ( 0.000 0.000 0.902) 0.902 1.416 ( 0.000 0.000 -1.855) 1.855 1.735 ( 0.000 0.000 2.303) 2.303 1.885 ( 0.000 0.000 5.387) 5.387 2.088 ( 0.000 0.000 -0.907) 0.907 2.695 ( 0.000 0.000 -1.234) 1.234 3.745 ( 0.000 0.000 3.480) 3.480 3.855 ( 0.000 0.000 -4.072) 4.072 3.956 ( 0.000 0.000 -2.049) 2.049 3.988 ( 0.000 0.000 9.054) 9.054 4.831 ( 0.000 0.000 11.254) 11.254 4.978 ( 0.000 0.000 -2.251) 2.251 4.981 ( 0.000 0.000 -1.530) 1.530 5.683 ( 0.000 0.000 8.095) 8.095 5.859 ( 0.000 0.000 -0.318) 0.318 5.956 ( 0.000 0.000 -3.212) 3.212 6.259 ( 0.000 0.000 1.882) 1.882 7.040 ( 0.000 0.000 -3.494) 3.494 ======================= Grid point 82 (27/150) ======================= q-point: ( 0.12 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 2.347 0.000 10.328) 10.591 0.270 ( 6.275 0.000 5.339) 8.239 0.494 ( 8.055 0.000 14.222) 16.344 1.114 ( 2.505 0.000 -1.772) 3.068 1.131 ( -0.624 0.000 -0.876) 1.076 1.228 ( -1.013 0.000 6.160) 6.243 1.401 ( -0.958 0.000 -1.997) 2.215 1.403 ( 0.321 0.000 0.203) 0.380 1.740 ( 0.601 0.000 2.922) 2.983 1.881 ( -0.389 0.000 5.816) 5.829 2.083 ( -0.445 0.000 -0.981) 1.077 2.656 ( -2.871 0.000 -0.634) 2.940 3.745 ( 0.107 0.000 2.121) 2.124 3.862 ( 0.595 0.000 -4.149) 4.191 3.869 ( -10.164 0.000 10.037) 14.285 4.012 ( -0.496 0.000 5.914) 5.935 4.261 ( -49.331 0.000 68.177) 84.152 4.804 ( -2.325 0.000 11.325) 11.561 4.949 ( -2.619 0.000 -2.270) 3.466 4.968 ( -1.292 0.000 -1.570) 2.033 5.831 ( 13.200 0.000 8.236) 15.559 5.981 ( 10.985 0.000 -0.030) 10.985 6.048 ( 2.889 0.000 1.220) 3.136 8.738 ( 45.969 0.000 -55.754) 72.261 ======================= Grid point 83 (28/150) ======================= q-point: ( 0.25 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 3.316 0.000 8.018) 8.677 0.416 ( 7.825 0.000 2.822) 8.318 0.683 ( 8.552 0.000 6.627) 10.820 1.111 ( -1.181 0.000 -0.030) 1.182 1.174 ( 2.973 0.000 -4.485) 5.381 1.198 ( -1.596 0.000 7.646) 7.810 1.389 ( -0.279 0.000 -2.574) 2.589 1.411 ( 0.388 0.000 -1.680) 1.725 1.761 ( 1.339 0.000 4.418) 4.616 1.870 ( -0.641 0.000 6.867) 6.897 2.072 ( -0.617 0.000 -1.122) 1.281 2.618 ( -0.493 0.000 -0.427) 0.652 3.527 ( -11.364 0.000 52.457) 53.674 3.751 ( 0.494 0.000 -0.898) 1.025 3.875 ( 0.636 0.000 -4.735) 4.778 3.921 ( -2.092 0.000 5.545) 5.926 4.046 ( -0.551 0.000 10.683) 10.698 4.746 ( -2.981 0.000 11.639) 12.015 4.881 ( -3.678 0.000 -1.703) 4.054 4.933 ( -1.899 0.000 -1.784) 2.606 6.134 ( 5.046 0.000 -1.631) 5.303 6.167 ( 17.319 0.000 8.160) 19.146 6.264 ( 14.742 0.000 0.555) 14.752 9.236 ( 11.129 0.000 -30.827) 32.775 ======================= Grid point 84 (29/150) ======================= q-point: ( 0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 2.420 0.000 6.306) 6.755 0.570 ( 6.253 0.000 5.295) 8.194 0.814 ( 3.561 0.000 -0.193) 3.567 1.086 ( -1.086 0.000 0.706) 1.295 1.176 ( -0.336 0.000 9.987) 9.992 1.227 ( 1.892 0.000 -6.700) 6.962 1.382 ( -0.426 0.000 -2.470) 2.507 1.416 ( 0.136 0.000 -3.771) 3.773 1.792 ( 1.539 0.000 5.967) 6.162 1.855 ( -0.815 0.000 7.856) 7.898 2.061 ( -0.409 0.000 -1.241) 1.307 2.621 ( 0.417 0.000 -0.476) 0.633 3.389 ( -3.550 0.000 47.941) 48.073 3.763 ( 0.551 0.000 -3.954) 3.993 3.887 ( 0.416 0.000 -5.639) 5.655 3.910 ( 0.532 0.000 8.640) 8.657 4.026 ( -1.279 0.000 5.174) 5.330 4.691 ( -2.087 0.000 12.013) 12.193 4.811 ( -2.672 0.000 -0.467) 2.713 4.896 ( -1.415 0.000 -2.031) 2.475 6.236 ( 4.071 0.000 -3.034) 5.077 6.483 ( 11.636 0.000 7.890) 14.059 6.534 ( 9.898 0.000 1.032) 9.952 9.370 ( 3.266 0.000 -19.053) 19.331 ======================= Grid point 85 (30/150) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 0.000 5.693) 5.693 0.643 ( 0.000 0.000 8.011) 8.011 0.842 ( 0.000 0.000 -4.059) 4.059 1.073 ( 0.000 0.000 1.013) 1.013 1.177 ( 0.000 0.000 11.083) 11.083 1.247 ( 0.000 0.000 -7.522) 7.522 1.376 ( 0.000 0.000 -2.391) 2.391 1.417 ( 0.000 0.000 -4.662) 4.662 1.814 ( 0.000 0.000 6.496) 6.496 1.841 ( 0.000 0.000 8.356) 8.356 2.056 ( 0.000 0.000 -1.283) 1.283 2.627 ( 0.000 0.000 -0.405) 0.405 3.353 ( 0.000 0.000 45.655) 45.655 3.770 ( 0.000 0.000 -5.289) 5.289 3.891 ( 0.000 0.000 -6.098) 6.098 3.921 ( 0.000 0.000 15.009) 15.009 4.008 ( 0.000 0.000 -0.588) 0.588 4.668 ( 0.000 0.000 12.169) 12.169 4.781 ( 0.000 0.000 0.248) 0.248 4.881 ( 0.000 0.000 -2.150) 2.150 6.281 ( 0.000 0.000 -3.260) 3.260 6.610 ( 0.000 0.000 8.019) 8.019 6.640 ( 0.000 0.000 0.951) 0.951 9.401 ( 0.000 0.000 -15.730) 15.730 ======================= Grid point 90 (31/150) ======================= q-point: ( 0.00 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 0.000 2.459 5.969) 6.455 0.205 ( 0.000 4.585 7.303) 8.623 0.566 ( 0.000 11.093 15.427) 19.002 1.117 ( 0.000 -1.360 -2.493) 2.840 1.124 ( 0.000 1.297 -2.514) 2.829 1.253 ( 0.000 0.502 3.029) 3.070 1.391 ( 0.000 -0.585 -3.069) 3.124 1.420 ( 0.000 2.137 4.900) 5.345 1.699 ( 0.000 -3.162 0.572) 3.213 1.871 ( 0.000 -1.411 5.742) 5.913 2.126 ( 0.000 3.471 0.086) 3.472 2.688 ( 0.000 -0.436 -0.907) 1.007 3.378 ( 0.000 -20.153 29.265) 35.533 3.665 ( 0.000 -5.960 7.278) 9.407 4.074 ( 0.000 6.622 5.960) 8.909 4.166 ( 0.000 14.387 -0.325) 14.391 4.802 ( 0.000 -1.071 9.669) 9.728 4.854 ( 0.000 -5.854 -6.622) 8.839 5.037 ( 0.000 3.804 -1.125) 3.967 5.573 ( 0.000 -3.573 13.720) 14.178 5.872 ( 0.000 1.669 0.049) 1.669 5.950 ( 0.000 -0.479 -2.595) 2.639 6.358 ( 0.000 8.944 2.213) 9.214 7.315 ( 0.000 9.899 -14.101) 17.229 ======================= Grid point 91 (32/150) ======================= q-point: ( 0.12 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 3.608 2.743 3.800) 5.915 0.336 ( 7.639 3.397 4.788) 9.634 0.601 ( 4.087 8.946 13.719) 16.880 1.103 ( -1.203 -1.729 -2.061) 2.947 1.143 ( 1.647 1.287 -3.202) 3.824 1.251 ( -0.114 0.877 2.939) 3.069 1.368 ( -1.240 -1.495 -1.828) 2.667 1.427 ( 0.453 2.461 4.359) 5.026 1.698 ( -0.052 -3.769 1.113) 3.931 1.866 ( -0.404 -1.360 6.141) 6.302 2.125 ( -0.026 3.767 0.185) 3.772 2.659 ( -2.115 0.322 -0.610) 2.224 3.336 ( -3.712 -16.668 33.014) 37.169 3.669 ( 0.290 -6.244 6.721) 9.178 4.051 ( -1.896 7.643 4.309) 8.976 4.154 ( -1.072 13.458 2.251) 13.687 4.580 ( -17.499 6.234 3.551) 18.913 4.838 ( -2.146 0.476 3.420) 4.065 4.996 ( -3.591 2.849 0.067) 4.584 5.230 ( -16.236 22.806 14.573) 31.561 5.821 ( 12.207 -0.229 7.384) 14.268 6.033 ( 6.960 7.078 0.874) 9.965 6.178 ( 1.129 10.438 0.636) 10.518 8.360 ( 45.899 -27.848 -31.872) 62.435 ======================= Grid point 92 (33/150) ======================= q-point: ( 0.25 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 4.052 2.123 3.234) 5.602 0.486 ( 7.486 4.072 2.961) 9.021 0.723 ( 6.233 4.342 8.965) 11.751 1.069 ( -1.987 -2.063 -1.858) 3.414 1.186 ( 2.159 0.409 -4.308) 4.836 1.250 ( 0.129 2.308 3.530) 4.219 1.364 ( 0.706 -1.388 -2.251) 2.737 1.434 ( 0.164 2.517 2.641) 3.652 1.702 ( 0.532 -5.097 2.479) 5.693 1.855 ( -0.615 -1.200 7.180) 7.305 2.125 ( 0.044 4.528 0.502) 4.556 2.628 ( -0.663 0.746 -0.527) 1.128 3.262 ( -2.718 -10.469 35.224) 36.847 3.674 ( 0.155 -6.453 5.115) 8.236 4.014 ( -1.290 8.437 3.479) 9.216 4.151 ( 1.070 13.259 2.406) 13.518 4.343 ( -5.936 19.257 0.789) 20.166 4.783 ( -2.781 2.651 7.216) 8.175 4.922 ( -3.273 3.919 2.561) 5.712 5.062 ( -5.066 15.863 5.303) 17.476 6.107 ( 7.787 -0.276 1.063) 7.864 6.190 ( 13.832 1.786 6.085) 15.217 6.342 ( 12.148 6.028 -0.146) 13.562 8.968 ( 16.968 -23.237 -23.424) 37.102 ======================= Grid point 93 (34/150) ======================= q-point: ( 0.38 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 2.875 2.526 2.138) 4.384 0.640 ( 6.587 4.764 4.877) 9.479 0.819 ( 2.542 0.982 3.537) 4.465 1.026 ( -1.863 -2.248 -1.438) 3.254 1.223 ( 1.205 -0.668 -5.460) 5.631 1.260 ( 0.775 3.872 4.614) 6.073 1.380 ( 0.575 -0.101 -3.306) 3.357 1.434 ( -0.112 2.353 0.609) 2.433 1.718 ( 0.829 -6.286 3.664) 7.323 1.843 ( -0.540 -0.817 8.408) 8.464 2.127 ( 0.104 5.348 0.865) 5.418 2.624 ( 0.058 0.264 -0.417) 0.497 3.224 ( -1.147 -7.533 34.396) 35.230 3.675 ( -0.068 -6.562 2.932) 7.188 4.006 ( 0.494 7.920 5.646) 9.739 4.154 ( -1.903 12.221 2.151) 12.554 4.287 ( 0.470 23.848 -3.624) 24.126 4.729 ( -2.262 3.271 9.562) 10.356 4.865 ( -1.993 6.709 5.325) 8.795 4.970 ( -3.602 8.884 0.516) 9.600 6.211 ( 3.947 -1.902 -2.344) 4.969 6.495 ( 11.752 1.197 7.529) 14.008 6.576 ( 8.889 3.680 0.767) 9.651 9.191 ( 6.022 -16.389 -15.859) 23.588 ======================= Grid point 94 (35/150) ======================= q-point: (-0.50 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 2.874 1.547) 3.264 0.722 ( 0.000 6.192 8.962) 10.893 0.835 ( 0.000 -0.870 -1.730) 1.936 1.004 ( 0.000 -2.629 -0.949) 2.795 1.235 ( 0.000 -1.238 -5.935) 6.063 1.271 ( 0.000 4.478 5.298) 6.937 1.386 ( 0.000 0.608 -3.970) 4.016 1.432 ( 0.000 2.220 -0.071) 2.222 1.728 ( 0.000 -6.851 3.957) 7.911 1.836 ( 0.000 -0.470 9.051) 9.063 2.128 ( 0.000 5.696 1.023) 5.788 2.625 ( 0.000 0.012 -0.286) 0.286 3.212 ( 0.000 -6.627 33.671) 34.317 3.673 ( 0.000 -6.682 1.977) 6.968 4.019 ( 0.000 6.799 8.578) 10.946 4.117 ( 0.000 13.312 0.970) 13.347 4.305 ( 0.000 24.958 -6.380) 25.760 4.702 ( 0.000 3.012 11.053) 11.456 4.844 ( 0.000 8.983 7.240) 11.537 4.929 ( 0.000 4.771 -1.966) 5.160 6.256 ( 0.000 -2.167 -2.637) 3.413 6.624 ( 0.000 1.341 7.512) 7.631 6.673 ( 0.000 2.823 0.916) 2.968 9.251 ( 0.000 -14.023 -13.371) 19.376 ======================= Grid point 99 (36/150) ======================= q-point: ( 0.00 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 7.908 5.232) 9.482 0.373 ( 0.000 11.964 -5.426) 13.137 0.799 ( 0.000 11.212 11.875) 16.332 1.097 ( 0.000 -3.096 0.082) 3.097 1.098 ( 0.000 -0.276 -6.024) 6.030 1.234 ( 0.000 -2.448 0.516) 2.502 1.404 ( 0.000 0.528 -7.158) 7.178 1.482 ( 0.000 3.779 10.448) 11.110 1.622 ( 0.000 -4.168 -1.855) 4.562 1.835 ( 0.000 -1.944 7.164) 7.423 2.220 ( 0.000 5.642 1.005) 5.731 2.677 ( 0.000 -1.022 -0.883) 1.351 3.188 ( 0.000 -2.022 31.843) 31.907 3.542 ( 0.000 -5.850 12.425) 13.733 4.213 ( 0.000 6.667 2.225) 7.029 4.527 ( 0.000 19.341 -2.447) 19.495 4.755 ( 0.000 -4.573 -11.475) 12.352 4.826 ( 0.000 3.617 8.912) 9.618 5.104 ( 0.000 2.787 -2.121) 3.502 5.524 ( 0.000 -2.052 11.766) 11.943 5.936 ( 0.000 4.457 1.169) 4.608 5.946 ( 0.000 0.513 -0.593) 0.784 6.582 ( 0.000 12.139 2.540) 12.402 7.385 ( 0.000 -0.947 -5.079) 5.166 ======================= Grid point 100 (37/150) ======================= q-point: ( 0.12 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 1.739 11.358 -4.592) 12.374 0.432 ( 7.032 6.157 3.680) 10.045 0.803 ( 0.941 10.283 11.868) 15.731 1.077 ( -1.119 -0.943 -4.285) 4.528 1.128 ( 1.780 -2.047 -2.702) 3.829 1.240 ( 0.549 -2.113 0.452) 2.229 1.365 ( -2.218 0.304 -5.617) 6.046 1.494 ( 0.762 3.748 10.180) 10.875 1.608 ( -1.208 -4.719 -1.593) 5.125 1.832 ( -0.244 -1.877 7.601) 7.833 2.224 ( 0.386 5.796 1.203) 5.932 2.660 ( -1.289 -0.547 -0.793) 1.610 3.179 ( -0.790 -1.569 31.569) 31.617 3.542 ( -0.017 -5.964 11.695) 13.128 4.201 ( -1.084 6.896 2.415) 7.386 4.510 ( -1.807 19.061 0.098) 19.147 4.630 ( -6.504 1.056 -8.560) 10.803 4.851 ( 0.205 1.926 3.941) 4.391 5.055 ( -3.139 3.027 0.166) 4.364 5.518 ( -2.264 5.666 8.979) 10.856 5.856 ( 10.576 4.196 6.198) 12.956 6.207 ( 10.108 7.482 -0.175) 12.577 6.452 ( -8.267 15.715 2.366) 17.913 7.854 ( 32.363 -20.561 -10.539) 39.764 ======================= Grid point 101 (38/150) ======================= q-point: ( 0.25 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 3.056 9.804 -1.987) 10.459 0.575 ( 6.794 5.106 2.160) 8.769 0.848 ( 2.715 7.339 9.818) 12.555 1.051 ( -1.274 0.281 -5.672) 5.820 1.166 ( 1.690 -2.132 -2.975) 4.031 1.257 ( 1.080 -1.513 0.083) 1.861 1.350 ( 0.696 -0.507 -5.667) 5.732 1.509 ( 0.554 4.242 9.691) 10.593 1.583 ( -0.868 -6.127 -0.305) 6.195 1.827 ( -0.237 -1.591 8.789) 8.935 2.236 ( 0.716 6.185 1.708) 6.457 2.637 ( -0.696 -0.026 -0.629) 0.938 3.162 ( -0.695 -0.750 30.239) 30.256 3.542 ( -0.018 -6.245 9.970) 11.764 4.176 ( -1.136 7.210 3.386) 8.046 4.494 ( 1.341 16.682 1.398) 16.795 4.548 ( -2.654 6.230 -10.377) 12.391 4.840 ( -1.030 3.851 4.987) 6.385 5.018 ( -0.422 5.215 1.898) 5.565 5.475 ( -2.824 17.019 8.425) 19.199 6.175 ( 12.173 6.902 6.031) 15.238 6.264 ( 1.082 7.359 2.433) 7.826 6.466 ( 9.643 5.521 -0.014) 11.112 8.440 ( 22.233 -26.265 -11.301) 36.219 ======================= Grid point 102 (39/150) ======================= q-point: ( 0.38 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 2.996 8.789 -2.558) 9.631 0.720 ( 6.721 3.278 2.523) 7.892 0.882 ( 0.201 5.219 7.641) 9.255 1.023 ( -1.445 1.661 -6.326) 6.698 1.192 ( 0.789 -2.099 -3.063) 3.796 1.282 ( 1.180 -1.272 -1.222) 2.122 1.372 ( 0.984 -1.029 -6.864) 7.010 1.514 ( 0.001 4.006 7.303) 8.330 1.578 ( 0.270 -6.320 2.937) 6.974 1.824 ( -0.039 -1.078 10.121) 10.179 2.251 ( 0.660 6.704 2.130) 7.065 2.630 ( -0.104 0.190 -0.345) 0.407 3.153 ( -0.220 -0.262 28.822) 28.824 3.540 ( -0.142 -6.392 7.945) 10.198 4.160 ( -0.370 6.968 4.831) 8.487 4.477 ( -2.829 14.566 -5.603) 15.861 4.566 ( 3.433 8.797 -4.636) 10.519 4.810 ( -1.774 5.291 7.265) 9.161 5.032 ( 1.676 8.042 0.612) 8.238 5.372 ( -6.368 25.645 10.049) 28.270 6.195 ( 0.974 1.908 -0.761) 2.274 6.534 ( 12.012 3.016 6.838) 14.147 6.654 ( 7.139 3.268 0.792) 7.891 8.775 ( 10.339 -23.019 -9.027) 26.800 ======================= Grid point 103 (40/150) ======================= q-point: (-0.50 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 8.531 -3.171) 9.101 0.818 ( 0.000 -0.146 1.117) 1.126 0.863 ( -0.000 7.406 9.080) 11.718 1.003 ( 0.000 1.977 -7.014) 7.288 1.200 ( 0.000 -2.057 -2.871) 3.532 1.296 ( 0.000 -1.329 -2.269) 2.630 1.383 ( 0.000 -1.199 -7.528) 7.623 1.513 ( 0.000 3.338 6.458) 7.270 1.583 ( 0.000 -5.637 4.455) 7.185 1.824 ( 0.000 -0.785 10.687) 10.716 2.259 ( 0.000 6.964 2.274) 7.326 2.630 ( 0.000 0.287 -0.176) 0.336 3.151 ( 0.000 -0.067 28.245) 28.245 3.538 ( 0.000 -6.408 6.974) 9.471 4.157 ( 0.000 6.583 5.609) 8.648 4.442 ( 0.000 14.414 -5.830) 15.548 4.610 ( 0.000 9.488 -5.739) 11.089 4.784 ( 0.000 5.309 9.508) 10.889 5.063 ( 0.000 7.864 -2.347) 8.207 5.284 ( 0.000 29.211 12.285) 31.689 6.216 ( 0.000 -0.819 -1.297) 1.534 6.666 ( 0.000 3.167 6.819) 7.518 6.731 ( 0.000 2.248 1.004) 2.462 8.881 ( 0.000 -21.203 -7.943) 22.642 ======================= Grid point 108 (41/150) ======================= q-point: ( 0.00 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 9.077 3.805) 9.843 0.609 ( 0.000 10.828 -5.614) 12.197 0.957 ( 0.000 -0.069 4.994) 4.995 1.069 ( 0.000 4.492 3.684) 5.810 1.100 ( 0.000 -0.595 -8.775) 8.795 1.163 ( 0.000 -3.412 -0.207) 3.418 1.390 ( 0.000 -1.678 -8.572) 8.735 1.532 ( 0.000 -3.978 -1.846) 4.385 1.569 ( 0.000 3.935 12.000) 12.629 1.793 ( 0.000 -2.332 9.403) 9.688 2.345 ( 0.000 6.373 0.865) 6.431 2.640 ( 0.000 -2.637 -0.719) 2.733 3.204 ( 0.000 2.529 30.416) 30.521 3.433 ( 0.000 -4.833 17.953) 18.592 4.340 ( 0.000 5.781 -2.027) 6.126 4.658 ( 0.000 -4.948 -12.093) 13.066 4.868 ( 0.000 12.578 -3.512) 13.059 4.931 ( 0.000 5.851 6.793) 8.966 5.162 ( 0.000 3.363 -0.761) 3.448 5.472 ( 0.000 -3.421 9.255) 9.867 5.988 ( 0.000 3.800 2.564) 4.584 6.036 ( 0.000 4.810 2.740) 5.535 6.823 ( 0.000 11.138 2.732) 11.469 7.319 ( 0.000 -5.114 1.183) 5.249 ======================= Grid point 109 (42/150) ======================= q-point: ( 0.12 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 5.144 7.703 3.090) 9.765 0.622 ( 1.253 10.643 -5.698) 12.137 0.962 ( 0.477 1.644 5.386) 5.651 1.075 ( 0.486 3.758 1.917) 4.247 1.105 ( 0.564 -0.533 -8.158) 8.194 1.172 ( 0.879 -3.682 0.265) 3.795 1.352 ( -2.509 -1.592 -8.291) 8.807 1.509 ( -1.951 -4.624 -1.836) 5.344 1.577 ( 0.561 3.920 12.297) 12.919 1.790 ( -0.152 -2.321 9.792) 10.064 2.351 ( 0.575 6.423 1.067) 6.536 2.632 ( -0.571 -2.191 -0.640) 2.353 3.199 ( -0.480 2.573 29.692) 29.807 3.431 ( -0.204 -4.912 17.122) 17.814 4.330 ( -0.863 5.832 -1.372) 6.053 4.603 ( -3.730 -2.416 -11.032) 11.894 4.847 ( -1.539 10.480 1.779) 10.740 4.941 ( 1.194 6.398 2.505) 6.974 5.137 ( -1.074 5.905 1.026) 6.089 5.540 ( 4.641 -2.240 5.647) 7.645 5.993 ( 10.256 8.954 5.588) 14.717 6.307 ( 13.269 2.407 0.695) 13.504 6.759 ( -6.600 13.791 3.220) 15.624 7.512 ( 17.694 -14.084 -0.695) 22.626 ======================= Grid point 110 (43/150) ======================= q-point: ( 0.25 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 2.044 9.826 -3.157) 10.521 0.692 ( 5.066 6.239 0.035) 8.037 0.976 ( 0.744 3.090 5.061) 5.976 1.086 ( 0.495 3.884 -4.367) 5.866 1.127 ( 1.467 -0.950 -3.705) 4.096 1.197 ( 1.426 -3.901 0.548) 4.190 1.323 ( -0.177 -2.267 -8.834) 9.122 1.465 ( -1.918 -5.368 -1.568) 5.912 1.592 ( 0.919 3.886 12.892) 13.496 1.789 ( 0.131 -2.141 10.818) 11.029 2.368 ( 1.044 6.566 1.530) 6.822 2.624 ( -0.130 -1.398 -0.457) 1.477 3.188 ( -0.458 2.655 27.807) 27.937 3.426 ( -0.258 -5.119 15.119) 15.965 4.309 ( -1.051 5.972 0.449) 6.080 4.555 ( -0.920 -1.064 -10.043) 10.141 4.826 ( -0.039 10.337 5.073) 11.515 4.975 ( 1.582 8.014 1.616) 8.327 5.146 ( 1.840 8.708 0.619) 8.922 5.635 ( 4.268 0.280 2.967) 5.206 6.312 ( 16.230 6.722 5.897) 18.530 6.521 ( 5.466 6.324 1.418) 8.478 6.589 ( -5.025 15.746 3.690) 16.936 7.942 ( 20.614 -22.995 -2.547) 30.987 ======================= Grid point 111 (44/150) ======================= q-point: ( 0.38 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 2.028 8.781 -4.579) 10.109 0.791 ( 4.145 3.826 0.843) 5.704 0.990 ( 0.686 4.068 4.523) 6.122 1.083 ( -0.910 3.974 -6.914) 8.026 1.156 ( 1.037 -0.711 -1.414) 1.892 1.226 ( 1.164 -4.051 -1.066) 4.347 1.330 ( 0.515 -3.045 -9.721) 10.200 1.434 ( -1.041 -5.795 -1.265) 6.022 1.614 ( 1.071 3.940 13.304) 13.916 1.796 ( 0.410 -1.748 11.839) 11.974 2.391 ( 0.980 6.754 1.829) 7.065 2.626 ( 0.246 -0.773 -0.250) 0.848 3.182 ( -0.128 2.632 25.993) 26.126 3.421 ( -0.204 -5.264 13.003) 14.029 4.290 ( -0.659 5.925 2.372) 6.416 4.540 ( -0.831 -1.419 -8.671) 8.825 4.856 ( 2.838 11.844 5.156) 13.226 4.982 ( -1.277 11.186 2.232) 11.478 5.199 ( 2.711 8.892 -1.350) 9.393 5.698 ( 1.386 3.546 3.579) 5.225 6.363 ( -4.857 12.405 2.108) 13.488 6.665 ( 9.636 8.948 5.046) 14.085 6.696 ( 6.828 5.121 3.611) 9.267 8.290 ( 11.888 -24.741 -2.582) 27.570 ======================= Grid point 112 (45/150) ======================= q-point: (-0.50 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 8.106 -5.146) 9.602 0.840 ( 0.000 2.092 0.567) 2.168 1.002 ( 0.000 5.364 7.440) 9.172 1.065 ( 0.000 3.845 -9.754) 10.485 1.166 ( 0.000 -0.402 -0.601) 0.723 1.239 ( 0.000 -4.267 -2.499) 4.945 1.336 ( 0.000 -3.283 -10.153) 10.671 1.423 ( 0.000 -6.035 -1.002) 6.117 1.627 ( 0.000 3.988 13.452) 14.031 1.801 ( 0.000 -1.516 12.201) 12.294 2.402 ( 0.000 6.846 1.894) 7.103 2.629 ( 0.000 -0.530 -0.156) 0.552 3.181 ( 0.000 2.595 25.284) 25.417 3.419 ( 0.000 -5.283 12.056) 13.163 4.283 ( 0.000 5.804 3.176) 6.617 4.528 ( 0.000 -1.222 -7.655) 7.751 4.926 ( -0.000 8.561 7.723) 11.530 4.928 ( 0.000 16.304 -0.430) 16.310 5.233 ( 0.000 8.728 -2.734) 9.146 5.705 ( 0.000 6.667 4.649) 8.128 6.314 ( 0.000 11.914 1.628) 12.024 6.742 ( 0.000 -1.501 1.465) 2.097 6.801 ( 0.000 12.838 7.153) 14.696 8.415 ( 0.000 -24.653 -2.364) 24.766 ======================= Grid point 117 (46/150) ======================= q-point: ( 0.00 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 8.198 2.546) 8.584 0.790 ( 0.000 3.949 -3.563) 5.319 0.886 ( 0.000 -1.294 2.138) 2.499 1.003 ( 0.000 -7.213 -2.803) 7.738 1.168 ( 0.000 2.036 -7.645) 7.911 1.178 ( 0.000 2.660 -2.024) 3.342 1.370 ( 0.000 1.092 -4.772) 4.895 1.440 ( 0.000 -4.629 -1.166) 4.773 1.657 ( 0.000 4.257 12.377) 13.088 1.735 ( 0.000 -3.358 11.272) 11.762 2.469 ( 0.000 5.664 0.307) 5.672 2.570 ( 0.000 -4.220 -0.264) 4.228 3.268 ( 0.000 3.520 27.720) 27.943 3.344 ( 0.000 -4.013 23.366) 23.708 4.451 ( 0.000 5.257 -6.481) 8.345 4.556 ( 0.000 -5.114 -10.139) 11.356 5.021 ( 0.000 3.142 -2.580) 4.066 5.023 ( 0.000 2.536 0.979) 2.719 5.257 ( 0.000 5.889 4.380) 7.340 5.379 ( 0.000 -5.628 7.212) 9.148 6.077 ( 0.000 3.767 4.404) 5.795 6.104 ( 0.000 1.323 4.163) 4.368 7.026 ( 0.000 8.949 3.344) 9.553 7.191 ( 0.000 -7.311 3.593) 8.146 ======================= Grid point 118 (47/150) ======================= q-point: ( 0.12 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 3.357 7.095 1.839) 8.061 0.802 ( 0.981 4.712 -4.080) 6.309 0.914 ( 2.431 -1.338 1.982) 3.410 1.018 ( 1.332 -6.922 -3.068) 7.687 1.168 ( -0.001 2.163 -7.661) 7.961 1.183 ( 0.496 2.603 -1.731) 3.165 1.331 ( -2.938 1.206 -4.773) 5.734 1.410 ( -2.449 -4.993 -0.735) 5.610 1.659 ( 0.215 4.025 12.674) 13.299 1.734 ( -0.053 -3.260 11.614) 12.063 2.475 ( 0.523 5.523 0.453) 5.566 2.570 ( 0.111 -3.876 -0.167) 3.881 3.263 ( -0.418 3.558 26.882) 27.120 3.341 ( -0.335 -4.074 22.506) 22.874 4.440 ( -0.901 5.024 -5.638) 7.605 4.533 ( -1.603 -4.158 -9.450) 10.448 4.981 ( -1.648 4.062 3.803) 5.803 5.018 ( -0.097 0.607 0.382) 0.724 5.297 ( 3.220 8.532 1.990) 9.334 5.451 ( 5.204 -6.263 3.507) 8.866 6.184 ( 11.736 8.568 4.805) 15.304 6.303 ( 13.111 -2.910 2.925) 13.745 7.014 ( -1.154 11.760 3.725) 12.390 7.252 ( 6.894 -11.965 3.235) 14.183 ======================= Grid point 119 (48/150) ======================= q-point: ( 0.25 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 3.046 5.124 0.649) 5.996 0.826 ( 1.310 4.951 -4.748) 6.984 0.972 ( 2.915 -0.291 1.567) 3.322 1.056 ( 2.222 -6.103 -3.443) 7.351 1.168 ( -0.063 2.638 -7.981) 8.406 1.199 ( 0.942 2.228 -1.177) 2.690 1.281 ( -1.468 0.275 -5.638) 5.833 1.361 ( -1.908 -5.071 -0.097) 5.419 1.668 ( 0.706 3.659 13.324) 13.835 1.737 ( 0.405 -3.036 12.417) 12.789 2.491 ( 1.029 5.281 0.746) 5.432 2.577 ( 0.586 -3.225 0.012) 3.278 3.253 ( -0.455 3.603 24.820) 25.085 3.332 ( -0.411 -4.189 20.406) 20.836 4.419 ( -0.989 4.923 -3.246) 5.979 4.506 ( -1.018 -3.516 -7.205) 8.081 4.983 ( 1.903 5.841 5.329) 8.133 5.050 ( 3.104 -0.353 1.810) 3.610 5.366 ( 2.964 10.941 -0.171) 11.336 5.554 ( 4.327 -7.228 0.784) 8.461 6.445 ( 9.759 5.776 3.805) 11.962 6.529 ( 7.709 -2.320 2.207) 8.347 7.020 ( 3.576 22.867 4.839) 23.645 7.485 ( 14.141 -22.552 2.517) 26.738 ======================= Grid point 120 (49/150) ======================= q-point: ( 0.38 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 1.074 4.853 -3.700) 6.196 0.862 ( 1.769 2.444 -1.485) 3.362 1.028 ( 2.318 1.213 1.705) 3.123 1.104 ( 2.217 -5.321 -3.024) 6.509 1.161 ( -0.601 3.456 -8.712) 9.392 1.211 ( -0.006 1.878 -1.101) 2.177 1.266 ( -0.223 -1.394 -7.200) 7.337 1.331 ( -1.031 -4.600 -0.017) 4.714 1.688 ( 0.997 3.392 13.761) 14.208 1.751 ( 0.747 -2.728 13.081) 13.383 2.513 ( 0.977 5.072 0.875) 5.239 2.592 ( 0.689 -2.682 0.096) 2.771 3.246 ( -0.207 3.559 22.770) 23.047 3.325 ( -0.242 -4.239 18.268) 18.755 4.400 ( -0.786 4.880 -0.675) 4.989 4.486 ( -0.857 -3.565 -4.420) 5.742 5.048 ( 3.776 7.399 4.178) 9.299 5.121 ( 2.760 1.166 0.718) 3.081 5.409 ( 1.205 11.153 -0.782) 11.245 5.618 ( 1.710 -8.608 0.641) 8.800 6.536 ( 0.601 5.876 2.746) 6.514 6.637 ( 3.174 -3.971 2.157) 5.522 7.165 ( 7.926 29.377 5.674) 30.952 7.758 ( 10.396 -27.925 2.164) 29.876 ======================= Grid point 121 (50/150) ======================= q-point: (-0.50 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 4.541 -4.608) 6.469 0.882 ( 0.000 1.276 -0.993) 1.617 1.057 ( 0.000 1.613 2.739) 3.179 1.132 ( 0.000 -5.456 -1.872) 5.768 1.151 ( 0.000 4.410 -10.412) 11.307 1.206 ( -0.000 2.196 -1.229) 2.516 1.265 ( 0.000 -2.244 -8.268) 8.567 1.319 ( 0.000 -4.447 0.177) 4.450 1.700 ( 0.000 3.283 13.848) 14.232 1.760 ( 0.000 -2.556 13.262) 13.506 2.525 ( 0.000 4.985 0.871) 5.060 2.600 ( 0.000 -2.475 0.099) 2.477 3.244 ( 0.000 3.510 21.925) 22.204 3.323 ( 0.000 -4.232 17.359) 17.868 4.391 ( 0.000 4.797 0.383) 4.812 4.476 ( 0.000 -3.530 -3.210) 4.771 5.101 ( 0.000 7.134 3.504) 7.948 5.144 ( 0.000 4.072 -0.295) 4.083 5.421 ( 0.000 10.123 -1.003) 10.173 5.633 ( 0.000 -9.444 1.223) 9.523 6.535 ( 0.000 8.124 2.549) 8.514 6.670 ( 0.000 -5.325 2.170) 5.750 7.259 ( 0.000 29.589 5.746) 30.141 7.871 ( 0.000 -29.058 2.123) 29.136 ======================= Grid point 162 (51/150) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 0.000 10.651) 10.651 0.458 ( 0.000 0.000 11.054) 11.054 0.787 ( 0.000 0.000 16.974) 16.974 1.095 ( 0.000 0.000 2.150) 2.150 1.112 ( 0.000 0.000 -1.129) 1.129 1.364 ( 0.000 0.000 -3.269) 3.269 1.383 ( 0.000 0.000 8.308) 8.308 1.436 ( 0.000 0.000 2.767) 2.767 1.796 ( 0.000 0.000 3.701) 3.701 2.019 ( 0.000 0.000 7.511) 7.511 2.062 ( 0.000 0.000 -1.675) 1.675 2.658 ( 0.000 0.000 -2.545) 2.545 3.754 ( 0.000 0.000 -5.496) 5.496 3.836 ( 0.000 0.000 5.719) 5.719 3.898 ( 0.000 0.000 -3.625) 3.625 4.225 ( 0.000 0.000 14.008) 14.008 4.931 ( 0.000 0.000 -3.615) 3.615 4.963 ( 0.000 0.000 1.183) 1.183 5.109 ( 0.000 0.000 14.739) 14.739 5.863 ( 0.000 0.000 1.382) 1.382 5.864 ( 0.000 0.000 -5.951) 5.951 5.866 ( 0.000 0.000 9.617) 9.617 6.311 ( 0.000 0.000 3.232) 3.232 6.938 ( 0.000 0.000 -6.698) 6.698 ======================= Grid point 163 (52/150) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 3.766 0.000 8.597) 9.386 0.471 ( 1.187 0.000 10.750) 10.815 0.796 ( 1.670 0.000 15.019) 15.112 1.086 ( -0.496 0.000 -0.376) 0.622 1.124 ( 0.598 0.000 0.302) 0.670 1.347 ( -0.996 0.000 -2.212) 2.426 1.385 ( -0.186 0.000 7.729) 7.731 1.426 ( -0.870 0.000 2.339) 2.495 1.815 ( 1.769 0.000 4.274) 4.626 2.021 ( 0.223 0.000 7.773) 7.777 2.056 ( -0.574 0.000 -1.744) 1.836 2.635 ( -1.595 0.000 -1.540) 2.217 3.751 ( -0.202 0.000 -5.259) 5.263 3.824 ( -1.084 0.000 4.976) 5.093 3.879 ( -1.097 0.000 -2.499) 2.729 4.226 ( -0.246 0.000 13.575) 13.578 4.914 ( -1.746 0.000 -3.649) 4.045 4.930 ( -2.617 0.000 1.090) 2.835 5.084 ( -2.256 0.000 14.861) 15.031 5.225 ( -37.019 0.000 28.436) 46.680 5.989 ( 11.302 0.000 1.515) 11.403 6.017 ( 13.299 0.000 9.426) 16.300 6.092 ( -1.805 0.000 3.564) 3.995 7.864 ( 46.122 0.000 -33.312) 56.894 ======================= Grid point 164 (53/150) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 5.481 0.000 5.951) 8.091 0.504 ( 1.847 0.000 9.946) 10.116 0.859 ( 3.197 0.000 9.970) 10.470 1.080 ( -0.071 0.000 -1.995) 1.996 1.130 ( -0.030 0.000 -0.283) 0.285 1.334 ( -0.276 0.000 -1.838) 1.859 1.382 ( 0.231 0.000 8.825) 8.828 1.402 ( -1.369 0.000 1.356) 1.927 1.864 ( 2.713 0.000 5.365) 6.012 2.026 ( 0.189 0.000 8.375) 8.377 2.041 ( -0.784 0.000 -1.909) 2.064 2.617 ( 0.066 0.000 -0.085) 0.107 3.746 ( -0.291 0.000 -4.530) 4.539 3.795 ( -1.603 0.000 2.939) 3.347 3.885 ( 1.740 0.000 -1.788) 2.495 4.208 ( -1.146 0.000 16.787) 16.826 4.704 ( -14.516 0.000 41.143) 43.629 4.876 ( -2.257 0.000 2.181) 3.138 4.879 ( -2.494 0.000 -2.907) 3.830 5.025 ( -3.201 0.000 14.637) 14.983 6.101 ( 2.238 0.000 -1.197) 2.538 6.279 ( 15.082 0.000 1.826) 15.192 6.349 ( 16.865 0.000 8.477) 18.876 8.574 ( 23.493 0.000 -32.631) 40.209 ======================= Grid point 165 (54/150) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.438 0.000 9.052) 9.165 0.645 ( 8.194 0.000 3.411) 8.876 0.882 ( -1.454 0.000 6.112) 6.282 1.081 ( 0.114 0.000 -1.670) 1.674 1.125 ( -0.325 0.000 -2.325) 2.348 1.333 ( 0.123 0.000 -1.578) 1.582 1.375 ( -1.063 0.000 0.448) 1.154 1.397 ( 0.901 0.000 10.450) 10.489 1.919 ( 2.278 0.000 6.120) 6.530 2.026 ( -0.190 0.000 8.986) 8.988 2.027 ( -0.500 0.000 -2.036) 2.096 2.629 ( 0.732 0.000 0.680) 0.999 3.741 ( -0.141 0.000 -2.447) 2.451 3.764 ( -1.256 0.000 -0.578) 1.382 3.919 ( 0.703 0.000 -2.520) 2.616 4.212 ( 2.211 0.000 22.827) 22.934 4.489 ( -7.614 0.000 41.736) 42.425 4.835 ( -1.696 0.000 -4.132) 4.466 4.843 ( -0.862 0.000 4.424) 4.507 4.962 ( -2.564 0.000 13.975) 14.208 6.166 ( 3.250 0.000 -3.447) 4.737 6.555 ( 10.214 0.000 1.883) 10.386 6.653 ( 11.068 0.000 7.436) 13.334 8.908 ( 9.752 0.000 -25.458) 27.262 ======================= Grid point 166 (55/150) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 0.000 8.651) 8.651 0.795 ( 0.000 0.000 -0.732) 0.732 0.805 ( -0.000 0.000 8.273) 8.273 1.082 ( 0.000 0.000 -0.604) 0.604 1.121 ( 0.000 0.000 -3.994) 3.994 1.335 ( 0.000 0.000 -1.915) 1.915 1.363 ( 0.000 0.000 0.102) 0.102 1.408 ( 0.000 0.000 11.577) 11.577 1.946 ( 0.000 0.000 6.231) 6.231 2.022 ( 0.000 0.000 -2.062) 2.062 2.022 ( 0.000 0.000 9.373) 9.373 2.638 ( 0.000 0.000 0.953) 0.953 3.741 ( 0.000 0.000 3.512) 3.512 3.748 ( 0.000 0.000 -7.168) 7.168 3.920 ( 0.000 0.000 -0.776) 0.776 4.265 ( 0.000 0.000 17.686) 17.686 4.387 ( 0.000 0.000 46.374) 46.374 4.816 ( 0.000 0.000 -4.364) 4.364 4.836 ( 0.000 0.000 5.694) 5.694 4.932 ( 0.000 0.000 13.498) 13.498 6.205 ( 0.000 0.000 -3.910) 3.910 6.666 ( 0.000 0.000 1.881) 1.881 6.773 ( 0.000 0.000 6.986) 6.986 9.006 ( 0.000 0.000 -22.486) 22.486 ======================= Grid point 171 (56/150) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 3.083 10.134) 10.592 0.397 ( 0.000 -4.884 12.019) 12.973 0.860 ( 0.000 6.984 13.746) 15.419 1.083 ( 0.000 -2.831 -0.891) 2.968 1.113 ( 0.000 0.937 1.562) 1.821 1.307 ( 0.000 -3.496 2.809) 4.485 1.340 ( 0.000 -1.894 -2.581) 3.202 1.545 ( 0.000 6.386 6.501) 9.112 1.723 ( 0.000 -5.616 2.297) 6.068 2.011 ( 0.000 -0.630 7.796) 7.822 2.129 ( 0.000 5.286 0.203) 5.290 2.658 ( 0.000 -0.039 -2.189) 2.190 3.695 ( 0.000 -0.726 6.712) 6.752 3.825 ( 0.000 -0.723 8.133) 8.165 4.093 ( 0.000 14.547 -6.140) 15.790 4.259 ( 0.000 2.792 12.381) 12.692 4.823 ( 0.000 -10.709 3.246) 11.190 4.942 ( 0.000 1.544 -1.595) 2.220 5.097 ( 0.000 -1.185 11.271) 11.333 5.789 ( 0.000 -3.999 4.233) 5.823 5.884 ( 0.000 2.657 1.824) 3.223 5.908 ( 0.000 2.167 2.245) 3.120 6.419 ( 0.000 9.496 3.672) 10.181 7.093 ( 0.000 11.247 -9.214) 14.540 ======================= Grid point 172 (57/150) ======================= q-point: ( 0.12 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 1.055 -2.641 10.146) 10.537 0.476 ( 5.152 1.708 8.918) 10.440 0.869 ( 1.238 6.729 12.866) 14.572 1.070 ( -0.989 -2.528 -0.916) 2.865 1.118 ( 0.253 0.050 0.740) 0.784 1.296 ( -0.871 -3.130 1.518) 3.586 1.329 ( -0.590 -2.351 -1.641) 2.927 1.545 ( -0.160 6.536 6.362) 9.123 1.735 ( 1.040 -5.989 2.850) 6.714 2.012 ( 0.094 -0.553 7.904) 7.924 2.132 ( 0.372 5.719 0.559) 5.759 2.640 ( -1.257 0.347 -1.422) 1.929 3.706 ( 0.731 -0.640 7.451) 7.514 3.813 ( -0.968 -0.698 7.303) 7.400 4.057 ( -2.377 13.770 -4.207) 14.593 4.272 ( 0.559 4.028 10.941) 11.672 4.723 ( -8.781 -11.615 9.242) 17.246 4.924 ( -1.537 1.433 -1.495) 2.579 5.043 ( -3.904 -0.026 10.291) 11.007 5.513 ( -15.036 12.838 10.610) 22.438 6.003 ( 12.498 0.227 9.870) 15.926 6.060 ( 10.036 6.323 2.323) 12.087 6.218 ( -5.305 11.783 3.910) 13.500 7.777 ( 39.993 -7.137 -25.059) 47.732 ======================= Grid point 173 (58/150) ======================= q-point: ( 0.25 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 3.086 -2.184 8.022) 8.869 0.576 ( 4.952 3.637 6.455) 8.911 0.915 ( 2.492 5.081 9.808) 11.324 1.047 ( -1.221 -3.497 -0.646) 3.760 1.121 ( 0.064 -0.247 -1.053) 1.083 1.283 ( -0.334 -2.841 0.179) 2.866 1.325 ( 0.150 -2.107 -1.501) 2.591 1.539 ( -0.231 6.823 6.712) 9.574 1.762 ( 1.460 -6.832 3.470) 7.801 2.015 ( 0.272 -0.229 8.365) 8.372 2.143 ( 0.622 6.681 1.342) 6.843 2.625 ( -0.107 0.532 -0.212) 0.583 3.711 ( -0.371 -1.501 8.904) 9.037 3.792 ( -1.215 -0.151 5.166) 5.309 4.036 ( 1.001 13.499 -1.170) 13.586 4.272 ( -0.254 5.321 10.709) 11.961 4.554 ( -6.239 -6.724 18.432) 20.588 4.888 ( -1.762 1.817 -1.791) 3.100 4.982 ( -1.883 3.110 9.212) 9.904 5.295 ( -8.085 21.490 15.458) 27.679 6.117 ( 0.492 2.937 0.980) 3.135 6.339 ( 14.316 3.431 4.004) 15.256 6.360 ( 15.879 2.767 5.718) 17.102 8.448 ( 24.078 -11.263 -26.405) 37.468 ======================= Grid point 174 (59/150) ======================= q-point: ( 0.38 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 2.347 -1.846 7.641) 8.203 0.701 ( 6.759 3.507 2.903) 8.149 0.933 ( -1.258 4.584 6.961) 8.429 1.023 ( -0.912 -5.100 0.447) 5.200 1.122 ( 0.081 0.029 -3.040) 3.041 1.282 ( 0.173 -2.695 -0.544) 2.755 1.328 ( 0.052 -1.510 -2.113) 2.598 1.541 ( 0.353 6.990 7.710) 10.413 1.789 ( 1.026 -7.496 3.510) 8.341 2.022 ( 0.317 0.199 9.178) 9.186 2.156 ( 0.493 7.569 1.971) 7.837 2.631 ( 0.460 0.192 0.589) 0.772 3.697 ( -0.706 -1.516 8.278) 8.445 3.756 ( -1.925 -0.240 5.165) 5.517 4.093 ( 3.580 13.865 -0.584) 14.332 4.275 ( 0.788 5.227 13.049) 14.079 4.448 ( -4.441 -2.158 21.446) 22.008 4.856 ( -1.167 2.651 -2.706) 3.964 4.960 ( -0.242 4.106 10.348) 11.135 5.141 ( -6.339 20.672 15.676) 26.707 6.158 ( 2.798 -0.391 -2.468) 3.751 6.596 ( 9.546 3.629 2.152) 10.437 6.660 ( 11.099 0.864 7.301) 13.314 8.803 ( 10.796 -9.647 -21.529) 25.944 ======================= Grid point 175 (60/150) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 -1.482 7.631) 7.774 0.807 ( 0.000 1.177 -0.625) 1.333 0.887 ( -0.000 6.292 7.928) 10.122 1.013 ( 0.000 -5.662 1.088) 5.765 1.123 ( 0.000 0.177 -3.900) 3.904 1.285 ( 0.000 -2.807 -0.768) 2.910 1.328 ( 0.000 -1.097 -2.332) 2.577 1.546 ( 0.000 6.948 8.164) 10.720 1.801 ( 0.000 -7.656 3.460) 8.401 2.026 ( 0.000 0.363 9.633) 9.640 2.161 ( 0.000 7.932 2.173) 8.224 2.636 ( 0.000 0.008 0.896) 0.896 3.690 ( 0.000 -1.020 7.591) 7.660 3.732 ( 0.000 -0.695 5.964) 6.004 4.139 ( 0.000 15.655 -3.656) 16.077 4.296 ( 0.000 2.585 16.505) 16.706 4.385 ( 0.000 0.486 22.651) 22.656 4.843 ( 0.000 3.075 -3.288) 4.502 4.964 ( 0.000 2.749 10.910) 11.251 5.064 ( 0.000 20.530 15.555) 25.757 6.194 ( 0.000 -0.917 -3.193) 3.322 6.701 ( 0.000 3.050 2.185) 3.752 6.780 ( 0.000 0.861 6.934) 6.987 8.914 ( 0.000 -8.677 -19.278) 21.140 ======================= Grid point 180 (61/150) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 3.753 5.784) 6.895 0.477 ( 0.000 6.153 8.681) 10.641 1.012 ( 0.000 -3.641 -2.500) 4.417 1.021 ( 0.000 7.389 9.327) 11.899 1.106 ( 0.000 -1.646 1.352) 2.130 1.247 ( 0.000 -3.144 0.716) 3.224 1.303 ( 0.000 -1.532 -2.587) 3.007 1.572 ( 0.000 -5.044 -2.948) 5.842 1.703 ( 0.000 5.420 11.297) 12.530 2.001 ( 0.000 -0.286 8.888) 8.893 2.247 ( 0.000 6.101 1.564) 6.298 2.651 ( 0.000 -0.870 -1.849) 2.043 3.747 ( 0.000 4.678 20.331) 20.862 3.820 ( 0.000 0.450 13.639) 13.647 4.313 ( 0.000 2.094 8.564) 8.816 4.426 ( 0.000 15.944 -6.847) 17.352 4.628 ( 0.000 -6.634 1.056) 6.717 5.015 ( 0.000 5.836 0.722) 5.880 5.068 ( 0.000 -1.421 6.297) 6.455 5.710 ( 0.000 -4.011 4.635) 6.130 5.970 ( 0.000 4.279 4.889) 6.497 5.980 ( 0.000 6.472 3.734) 7.472 6.649 ( 0.000 12.261 3.921) 12.873 7.284 ( 0.000 6.645 -4.988) 8.309 ======================= Grid point 181 (62/150) ======================= q-point: ( 0.12 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 1.889 4.093 4.678) 6.496 0.548 ( 5.264 5.062 7.369) 10.375 0.993 ( -1.337 -2.167 -0.594) 2.614 1.031 ( 0.604 5.864 7.957) 9.902 1.107 ( 0.131 -1.343 0.106) 1.353 1.246 ( -0.382 -2.479 -0.126) 2.512 1.279 ( -1.248 -2.457 -2.139) 3.488 1.564 ( -0.694 -5.484 -2.541) 6.084 1.714 ( 0.937 5.296 11.265) 12.483 2.003 ( 0.275 -0.252 9.041) 9.049 2.257 ( 0.883 6.285 1.872) 6.617 2.641 ( -0.703 -0.471 -1.277) 1.532 3.746 ( -0.527 3.768 20.796) 21.141 3.810 ( -0.721 0.551 13.386) 13.416 4.289 ( -1.454 4.678 5.820) 7.607 4.442 ( 1.122 12.753 -3.337) 13.230 4.559 ( -5.081 -2.474 3.560) 6.679 4.995 ( -1.465 5.824 1.845) 6.283 5.043 ( -1.354 -0.123 5.006) 5.188 5.651 ( -2.738 2.111 3.795) 5.134 6.031 ( 13.051 3.324 10.452) 17.047 6.214 ( 11.539 7.580 1.472) 13.884 6.529 ( -9.239 16.792 5.190) 19.856 7.630 ( 26.624 -6.678 -11.016) 29.577 ======================= Grid point 182 (63/150) ======================= q-point: ( 0.25 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 3.468 3.954 3.022) 6.066 0.657 ( 5.223 4.449 5.519) 8.805 0.960 ( -1.832 -3.277 -1.390) 4.004 1.047 ( 0.811 5.997 8.118) 10.125 1.113 ( 0.345 -0.683 -1.810) 1.965 1.236 ( -0.117 -2.511 -2.636) 3.642 1.273 ( 0.249 -2.759 -1.212) 3.024 1.549 ( -0.615 -6.273 -1.700) 6.528 1.737 ( 1.271 5.156 11.355) 12.535 2.013 ( 0.665 -0.047 9.555) 9.579 2.280 ( 1.299 6.694 2.504) 7.264 2.632 ( -0.041 0.056 -0.196) 0.208 3.721 ( -1.383 2.158 19.897) 20.062 3.795 ( -1.018 0.672 14.580) 14.630 4.279 ( 0.610 5.835 5.770) 8.228 4.451 ( -0.986 1.674 4.217) 4.643 4.491 ( -0.473 12.905 0.221) 12.915 4.970 ( -0.883 6.455 1.700) 6.733 5.031 ( -0.046 1.830 4.652) 4.999 5.637 ( -0.042 9.168 6.332) 11.142 6.296 ( -7.590 15.242 5.522) 17.900 6.374 ( 17.092 2.584 8.512) 19.268 6.482 ( 10.583 6.696 2.320) 12.737 8.177 ( 23.290 -14.336 -14.069) 30.755 ======================= Grid point 183 (64/150) ======================= q-point: ( 0.38 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 2.678 3.698 2.627) 5.268 0.771 ( 5.455 3.416 2.771) 7.008 0.923 ( -1.526 -3.731 -1.612) 4.341 1.046 ( -1.132 5.807 6.933) 9.114 1.120 ( 0.344 -0.299 -3.214) 3.247 1.240 ( 0.314 -2.105 -2.891) 3.590 1.278 ( 0.132 -3.231 -2.373) 4.011 1.541 ( -0.185 -6.962 -1.129) 7.055 1.765 ( 1.271 5.243 11.627) 12.817 2.028 ( 0.642 0.298 10.169) 10.193 2.305 ( 0.979 7.128 2.994) 7.793 2.637 ( 0.370 0.303 0.659) 0.814 3.704 ( -0.088 1.705 18.943) 19.020 3.761 ( -2.077 0.840 15.408) 15.570 4.309 ( 2.095 4.414 8.525) 9.826 4.416 ( -2.034 0.236 7.053) 7.345 4.508 ( 1.318 17.736 -2.923) 18.024 4.958 ( -0.289 7.505 1.002) 7.577 5.029 ( -0.153 3.060 4.853) 5.739 5.598 ( -3.608 19.050 11.027) 22.305 6.193 ( -1.306 5.978 1.255) 6.246 6.674 ( 9.371 3.583 4.430) 10.967 6.702 ( 9.875 3.639 6.216) 12.223 8.550 ( 12.246 -14.570 -12.814) 22.944 ======================= Grid point 184 (65/150) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 3.687 2.642) 4.536 0.843 ( 0.000 2.210 0.414) 2.248 0.905 ( 0.000 -3.999 -1.386) 4.232 1.022 ( -0.000 6.508 7.089) 9.623 1.124 ( 0.000 -0.113 -3.786) 3.788 1.243 ( 0.000 -1.745 -2.455) 3.012 1.279 ( 0.000 -3.657 -3.169) 4.839 1.540 ( 0.000 -7.273 -1.009) 7.343 1.781 ( 0.000 5.349 11.790) 12.947 2.035 ( 0.000 0.473 10.432) 10.442 2.316 ( 0.000 7.324 3.162) 7.977 2.641 ( 0.000 0.384 0.977) 1.050 3.716 ( 0.000 2.592 22.197) 22.348 3.725 ( 0.000 0.221 12.018) 12.020 4.347 ( 0.000 2.116 12.462) 12.641 4.379 ( 0.000 2.519 4.895) 5.505 4.525 ( 0.000 17.987 -3.704) 18.365 4.955 ( 0.000 7.965 0.832) 8.008 5.027 ( 0.000 3.332 4.650) 5.720 5.546 ( 0.000 22.854 13.200) 26.392 6.192 ( 0.000 2.238 -0.461) 2.285 6.768 ( 0.000 2.897 3.070) 4.221 6.818 ( 0.000 3.382 7.275) 8.023 8.679 ( 0.000 -14.018 -11.891) 18.382 ======================= Grid point 189 (66/150) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 9.121 -2.290) 9.404 0.619 ( 0.000 7.458 6.838) 10.119 0.951 ( 0.000 -2.185 -5.653) 6.061 1.043 ( 0.000 -3.820 4.037) 5.558 1.112 ( 0.000 -0.133 -2.606) 2.609 1.156 ( 0.000 -5.803 -0.809) 5.859 1.306 ( 0.000 2.766 2.665) 3.841 1.485 ( 0.000 -2.994 -2.521) 3.914 1.815 ( 0.000 5.144 12.276) 13.311 1.993 ( 0.000 -0.693 10.208) 10.231 2.370 ( 0.000 5.878 1.560) 6.081 2.621 ( 0.000 -2.083 -1.233) 2.421 3.840 ( 0.000 3.720 28.265) 28.508 3.843 ( 0.000 1.608 20.321) 20.384 4.341 ( 0.000 0.807 3.620) 3.708 4.459 ( 0.000 -4.818 -4.316) 6.469 4.776 ( 0.000 12.171 -5.354) 13.297 5.043 ( 0.000 -0.998 1.134) 1.511 5.169 ( 0.000 8.680 3.554) 9.379 5.619 ( 0.000 -5.073 4.508) 6.787 6.086 ( 0.000 6.780 7.775) 10.316 6.125 ( 0.000 7.100 6.574) 9.676 6.894 ( 0.000 11.571 4.071) 12.266 7.350 ( 0.000 -0.185 1.476) 1.487 ======================= Grid point 190 (67/150) ======================= q-point: ( 0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 1.309 8.767 -2.538) 9.220 0.668 ( 3.865 6.331 5.854) 9.449 0.939 ( -1.034 -1.862 -5.434) 5.837 1.048 ( 0.529 -3.607 2.424) 4.377 1.119 ( 0.632 -0.732 -2.964) 3.118 1.170 ( 0.965 -5.273 -0.536) 5.387 1.270 ( -2.606 3.136 3.358) 5.282 1.467 ( -1.554 -3.371 -2.252) 4.342 1.824 ( 0.781 4.982 12.325) 13.317 1.996 ( 0.286 -0.716 10.358) 10.387 2.382 ( 1.088 5.924 1.883) 6.311 2.619 ( -0.029 -1.661 -0.719) 1.810 3.818 ( -1.883 2.629 23.759) 23.978 3.839 ( -0.508 2.260 25.076) 25.182 4.336 ( -0.194 1.189 2.752) 3.004 4.434 ( -1.524 -3.309 -2.037) 4.174 4.795 ( 1.598 12.762 -4.900) 13.763 5.039 ( 0.078 -0.208 2.502) 2.512 5.154 ( -0.803 9.356 2.769) 9.790 5.633 ( 1.438 -3.468 3.039) 4.830 6.153 ( 11.533 8.278 10.059) 17.398 6.345 ( 12.369 4.992 3.736) 13.852 6.847 ( -5.254 14.210 5.235) 16.030 7.499 ( 14.479 -6.811 -0.720) 16.017 ======================= Grid point 191 (68/150) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 2.457 7.577 -2.891) 8.474 0.752 ( 3.961 4.505 4.334) 7.400 0.914 ( -1.222 -0.785 -5.542) 5.729 1.065 ( 1.046 -2.848 -0.269) 3.046 1.135 ( 0.851 -1.986 -3.283) 3.930 1.180 ( -0.087 -3.096 -0.425) 3.126 1.236 ( -0.520 1.969 3.235) 3.823 1.431 ( -1.634 -4.156 -1.906) 4.855 1.846 ( 1.290 4.840 12.557) 13.519 2.008 ( 0.874 -0.664 10.841) 10.896 2.411 ( 1.578 6.024 2.523) 6.719 2.624 ( 0.499 -0.931 0.291) 1.096 3.774 ( -2.005 2.567 23.124) 23.352 3.820 ( -1.367 1.458 25.934) 26.011 4.342 ( 0.838 1.893 2.288) 3.086 4.418 ( -0.137 -1.314 0.484) 1.407 4.833 ( 1.906 14.135 -3.649) 14.722 5.056 ( 1.386 1.035 3.249) 3.681 5.149 ( 0.321 10.721 1.534) 10.835 5.690 ( 3.758 -2.268 2.045) 4.843 6.447 ( 11.435 5.051 7.113) 14.383 6.568 ( 8.872 4.670 3.848) 10.739 6.715 ( -3.305 20.263 8.449) 22.202 7.881 ( 19.462 -15.086 -3.543) 24.878 ======================= Grid point 192 (69/150) ======================= q-point: ( 0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 2.049 6.316 -2.722) 7.177 0.827 ( 2.727 1.425 2.263) 3.819 0.896 ( -0.102 1.544 -5.825) 6.027 1.086 ( 0.819 -1.836 -2.273) 3.035 1.147 ( -0.004 -0.670 -0.355) 0.758 1.178 ( 0.348 -2.736 -2.339) 3.616 1.226 ( -0.789 -0.111 1.034) 1.306 1.404 ( -0.891 -5.030 -1.804) 5.417 1.875 ( 1.326 4.804 12.837) 13.771 2.028 ( 0.911 -0.453 11.368) 11.414 2.441 ( 1.202 6.133 2.963) 6.916 2.637 ( 0.639 -0.433 1.080) 1.328 3.745 ( -0.632 2.106 22.131) 22.240 3.787 ( -1.617 1.325 26.960) 27.041 4.366 ( 1.209 1.965 3.961) 4.584 4.416 ( -0.318 0.062 0.415) 0.526 4.871 ( 1.593 15.132 -3.135) 15.535 5.080 ( 0.607 2.603 3.897) 4.726 5.161 ( 0.626 11.513 -0.194) 11.531 5.764 ( 2.677 -1.423 2.315) 3.814 6.436 ( -5.091 13.473 5.457) 15.402 6.732 ( 5.902 1.036 4.308) 7.380 6.856 ( 9.949 14.903 9.336) 20.205 8.222 ( 12.048 -17.988 -4.270) 22.067 ======================= Grid point 193 (70/150) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.000 5.765 -2.532) 6.297 0.848 ( 0.000 -0.666 -1.280) 1.443 0.908 ( 0.000 2.920 -3.791) 4.785 1.093 ( 0.000 -0.916 -2.142) 2.330 1.143 ( 0.000 0.711 0.162) 0.730 1.192 ( -0.000 -3.827 -2.459) 4.549 1.208 ( 0.000 -0.582 -0.426) 0.722 1.395 ( 0.000 -5.474 -1.804) 5.763 1.891 ( 0.000 4.777 12.942) 13.795 2.039 ( 0.000 -0.315 11.572) 11.576 2.455 ( 0.000 6.180 3.095) 6.912 2.645 ( 0.000 -0.269 1.354) 1.380 3.743 ( 0.000 1.413 19.544) 19.595 3.765 ( 0.000 1.864 29.549) 29.608 4.383 ( 0.000 1.517 6.821) 6.988 4.408 ( 0.000 0.965 -1.673) 1.931 4.890 ( 0.000 15.593 -3.548) 15.992 5.084 ( 0.000 3.338 4.958) 5.977 5.169 ( 0.000 11.578 -1.389) 11.661 5.790 ( 0.000 -0.113 3.027) 3.029 6.380 ( 0.000 14.714 5.421) 15.681 6.796 ( 0.000 -0.470 4.405) 4.430 6.969 ( 0.000 13.599 8.636) 16.110 8.351 ( 0.000 -18.480 -4.251) 18.963 ======================= Grid point 198 (71/150) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 8.127 -4.591) 9.334 0.754 ( 0.000 4.446 3.153) 5.451 0.913 ( 0.000 -1.925 -4.439) 4.839 0.950 ( 0.000 -4.801 4.264) 6.421 1.050 ( 0.000 -2.739 -4.510) 5.277 1.065 ( 0.000 -2.869 -7.440) 7.974 1.382 ( 0.000 3.598 3.773) 5.214 1.439 ( 0.000 -2.114 0.615) 2.201 1.906 ( 0.000 3.729 12.302) 12.855 1.966 ( 0.000 -2.122 11.432) 11.627 2.480 ( 0.000 4.882 0.798) 4.947 2.565 ( 0.000 -3.438 -0.245) 3.447 3.876 ( 0.000 1.336 26.467) 26.501 3.885 ( 0.000 0.713 29.960) 29.969 4.355 ( 0.000 0.848 -1.125) 1.409 4.385 ( 0.000 -2.424 -4.209) 4.857 4.952 ( 0.000 5.356 -4.265) 6.846 5.018 ( 0.000 -1.780 -1.579) 2.380 5.346 ( 0.000 8.383 3.889) 9.242 5.500 ( 0.000 -6.715 4.213) 7.927 6.210 ( 0.000 4.374 9.106) 10.101 6.231 ( 0.000 2.515 8.680) 9.037 7.113 ( 0.000 9.839 4.865) 10.976 7.281 ( 0.000 -6.298 4.847) 7.947 ======================= Grid point 199 (72/150) ======================= q-point: ( 0.12 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.611 7.941 -4.699) 9.247 0.776 ( 1.673 2.693 1.685) 3.590 0.918 ( 0.468 -0.369 -4.621) 4.659 0.960 ( 0.987 -4.246 2.181) 4.874 1.063 ( 0.759 -3.185 -4.004) 5.172 1.066 ( 0.458 -3.025 -6.136) 6.857 1.355 ( -2.098 3.888 4.041) 5.987 1.416 ( -1.896 -2.285 0.845) 3.087 1.911 ( 0.525 3.567 12.423) 12.936 1.968 ( 0.329 -2.044 11.589) 11.772 2.491 ( 1.011 4.738 1.167) 4.983 2.571 ( 0.610 -3.115 0.197) 3.181 3.859 ( -1.573 1.491 26.740) 26.827 3.871 ( -1.255 0.460 29.894) 29.924 4.356 ( 0.345 0.992 -1.273) 1.650 4.383 ( 0.121 -1.807 -3.023) 3.524 4.970 ( 1.832 5.018 -3.656) 6.473 5.028 ( 1.095 -1.247 -0.681) 1.794 5.352 ( 0.852 9.557 3.163) 10.102 5.524 ( 2.118 -7.096 3.112) 8.032 6.322 ( 10.978 6.922 8.912) 15.744 6.398 ( 11.505 -0.326 6.738) 13.337 7.111 ( -0.160 12.028 5.506) 13.229 7.334 ( 6.064 -9.681 4.391) 12.238 ======================= Grid point 200 (73/150) ======================= q-point: ( 0.25 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 1.219 7.111 -4.971) 8.762 0.809 ( 1.339 -0.110 -0.894) 1.614 0.932 ( 0.905 2.289 -4.914) 5.496 0.991 ( 1.808 -3.752 -1.588) 4.458 1.069 ( 0.439 -2.326 -5.500) 5.988 1.088 ( 0.937 -3.995 -1.658) 4.425 1.316 ( -1.524 3.740 3.759) 5.517 1.374 ( -1.894 -2.255 0.845) 3.064 1.929 ( 1.152 3.335 12.768) 13.246 1.982 ( 0.996 -1.916 12.046) 12.238 2.519 ( 1.509 4.472 1.881) 5.081 2.590 ( 1.107 -2.526 1.059) 2.954 3.818 ( -2.034 1.719 26.915) 27.047 3.837 ( -1.876 -0.005 29.645) 29.704 4.374 ( 1.221 1.291 -0.709) 1.913 4.396 ( 0.984 -1.002 -1.439) 2.011 5.022 ( 2.854 4.969 -2.523) 6.261 5.067 ( 2.574 -0.267 -0.275) 2.603 5.382 ( 1.719 11.283 1.929) 11.575 5.581 ( 3.149 -7.973 1.652) 8.731 6.551 ( 7.996 4.425 6.862) 11.428 6.605 ( 7.438 -0.565 5.659) 9.363 7.145 ( 4.915 21.036 6.948) 22.692 7.546 ( 13.252 -18.163 3.175) 22.706 ======================= Grid point 201 (74/150) ======================= q-point: ( 0.38 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 1.052 6.098 -4.794) 7.827 0.831 ( 0.746 -1.373 -2.997) 3.380 0.954 ( 1.124 3.310 -5.564) 6.572 1.026 ( 1.341 -3.757 -5.844) 7.076 1.084 ( 0.944 -2.062 -2.364) 3.276 1.101 ( 0.376 -3.422 -0.926) 3.565 1.287 ( -1.355 3.298 2.679) 4.460 1.340 ( -1.360 -2.214 0.319) 2.618 1.956 ( 1.235 3.187 13.095) 13.534 2.006 ( 1.099 -1.766 12.500) 12.672 2.548 ( 1.164 4.264 2.378) 5.019 2.613 ( 0.946 -2.102 1.697) 2.862 3.784 ( -1.148 1.527 26.657) 26.726 3.801 ( -1.412 -0.066 29.660) 29.694 4.398 ( 0.962 1.226 0.747) 1.729 4.414 ( 0.555 -0.362 -0.817) 1.052 5.079 ( 2.406 5.506 -2.567) 6.534 5.119 ( 1.957 0.759 -1.159) 2.397 5.412 ( 1.007 12.442 1.515) 12.574 5.640 ( 2.171 -9.442 1.302) 9.776 6.621 ( 0.254 5.976 5.984) 8.461 6.711 ( 3.196 -2.925 5.629) 7.103 7.302 ( 7.936 25.707 7.195) 27.850 7.808 ( 10.095 -22.990 2.264) 25.210 ======================= Grid point 202 (75/150) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 5.620 -4.601) 7.263 0.839 ( 0.000 -1.413 -3.855) 4.106 0.969 ( 0.000 3.046 -6.109) 6.827 1.040 ( 0.000 -3.815 -8.066) 8.923 1.098 ( 0.000 -1.801 0.568) 1.889 1.106 ( 0.000 -3.115 -1.460) 3.440 1.269 ( 0.000 3.365 2.146) 3.991 1.324 ( 0.000 -2.390 0.008) 2.390 1.970 ( 0.000 3.113 13.202) 13.564 2.019 ( 0.000 -1.670 12.657) 12.767 2.561 ( 0.000 4.187 2.530) 4.892 2.623 ( 0.000 -1.964 1.907) 2.738 3.772 ( 0.000 1.243 26.191) 26.221 3.785 ( 0.000 0.111 30.040) 30.041 4.409 ( 0.000 0.974 2.008) 2.232 4.419 ( 0.000 0.047 -1.162) 1.163 5.108 ( 0.000 5.622 -3.712) 6.737 5.139 ( 0.000 1.548 -1.109) 1.904 5.422 ( 0.000 12.799 1.605) 12.900 5.663 ( 0.000 -10.222 1.491) 10.331 6.618 ( 0.000 8.246 5.975) 10.183 6.745 ( 0.000 -4.474 5.662) 7.216 7.395 ( 0.000 25.938 6.951) 26.853 7.918 ( 0.000 -24.143 2.004) 24.226 ======================= Grid point 243 (76/150) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 0.000 11.117) 11.117 0.667 ( 0.000 0.000 9.976) 9.976 1.066 ( 0.000 0.000 10.036) 10.036 1.092 ( 0.000 0.000 -1.202) 1.202 1.176 ( 0.000 0.000 5.749) 5.749 1.299 ( 0.000 0.000 -2.381) 2.381 1.504 ( 0.000 0.000 3.952) 3.952 1.542 ( 0.000 0.000 7.125) 7.125 1.872 ( 0.000 0.000 3.720) 3.720 2.025 ( 0.000 0.000 -1.958) 1.958 2.166 ( 0.000 0.000 7.068) 7.068 2.594 ( 0.000 0.000 -3.876) 3.876 3.661 ( 0.000 0.000 -3.393) 3.393 3.817 ( 0.000 0.000 -4.390) 4.390 3.976 ( 0.000 0.000 8.510) 8.510 4.507 ( 0.000 0.000 13.261) 13.261 4.840 ( 0.000 0.000 -4.977) 4.977 5.029 ( 0.000 0.000 5.344) 5.344 5.316 ( 0.000 0.000 4.153) 4.153 5.724 ( 0.000 0.000 -8.073) 8.073 5.958 ( 0.000 0.000 8.942) 8.942 6.051 ( 0.000 0.000 8.985) 8.985 6.376 ( 0.000 0.000 2.868) 2.868 6.780 ( 0.000 0.000 -9.000) 9.000 ======================= Grid point 244 (77/150) ======================= q-point: ( 0.12 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 1.896 0.000 9.876) 10.056 0.677 ( 0.921 0.000 9.953) 9.996 1.058 ( -0.465 0.000 10.496) 10.506 1.083 ( -0.743 0.000 -0.647) 0.986 1.167 ( -0.828 0.000 4.394) 4.471 1.282 ( -1.032 0.000 -3.180) 3.344 1.492 ( -1.044 0.000 4.145) 4.275 1.546 ( 0.312 0.000 7.294) 7.301 1.897 ( 2.255 0.000 3.699) 4.332 2.018 ( -0.660 0.000 -1.970) 2.077 2.174 ( 0.663 0.000 7.334) 7.364 2.592 ( 0.019 0.000 -2.905) 2.905 3.659 ( -0.189 0.000 -3.322) 3.327 3.814 ( -0.028 0.000 -3.827) 3.827 3.966 ( -0.953 0.000 8.965) 9.015 4.500 ( -0.490 0.000 12.979) 12.988 4.819 ( -1.829 0.000 -5.372) 5.675 4.991 ( -2.483 0.000 4.741) 5.351 5.317 ( -0.717 0.000 6.804) 6.841 5.527 ( -12.451 0.000 4.819) 13.351 6.073 ( 10.906 0.000 8.180) 13.633 6.190 ( 11.874 0.000 7.602) 14.099 6.197 ( -6.569 0.000 6.510) 9.249 7.337 ( 35.036 0.000 -21.538) 41.127 ======================= Grid point 245 (78/150) ======================= q-point: ( 0.25 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 2.752 0.000 8.119) 8.573 0.703 ( 1.400 0.000 9.885) 9.984 1.054 ( -0.344 0.000 9.026) 9.033 1.067 ( -0.767 0.000 -0.400) 0.865 1.144 ( -1.273 0.000 2.472) 2.780 1.273 ( 0.173 0.000 -3.660) 3.664 1.464 ( -1.580 0.000 4.533) 4.800 1.560 ( 1.208 0.000 7.913) 8.004 1.957 ( 3.204 0.000 3.681) 4.880 2.001 ( -0.833 0.000 -1.913) 2.087 2.190 ( 0.766 0.000 7.932) 7.969 2.605 ( 1.229 0.000 -1.388) 1.854 3.653 ( -0.324 0.000 -3.143) 3.159 3.827 ( 1.193 0.000 -3.617) 3.809 3.940 ( -1.406 0.000 10.032) 10.130 4.505 ( 1.233 0.000 12.959) 13.017 4.775 ( -2.213 0.000 -5.410) 5.845 4.961 ( -0.149 0.000 5.949) 5.951 5.277 ( -2.891 0.000 9.310) 9.748 5.341 ( -5.937 0.000 20.095) 20.953 6.116 ( -1.499 0.000 3.653) 3.949 6.361 ( 15.073 0.000 7.806) 16.974 6.481 ( 14.668 0.000 4.321) 15.291 7.993 ( 26.410 0.000 -26.152) 37.168 ======================= Grid point 246 (79/150) ======================= q-point: ( 0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 5.427 0.000 4.948) 7.344 0.730 ( 1.074 0.000 9.811) 9.870 1.021 ( -2.874 0.000 7.301) 7.846 1.054 ( -0.406 0.000 -1.424) 1.480 1.119 ( -0.977 0.000 2.019) 2.243 1.282 ( 0.518 0.000 -3.268) 3.309 1.433 ( -1.197 0.000 4.828) 4.974 1.592 ( 1.543 0.000 8.211) 8.355 1.988 ( -0.387 0.000 -1.562) 1.609 2.019 ( 2.444 0.000 3.688) 4.424 2.201 ( 0.309 0.000 8.539) 8.544 2.634 ( 1.285 0.000 -0.511) 1.383 3.647 ( -0.260 0.000 -2.950) 2.961 3.851 ( 0.868 0.000 -3.990) 4.083 3.913 ( -1.022 0.000 11.097) 11.144 4.543 ( 1.919 0.000 12.121) 12.272 4.735 ( -1.349 0.000 -4.355) 4.559 4.980 ( 1.699 0.000 8.952) 9.112 5.209 ( -3.189 0.000 9.831) 10.335 5.243 ( -3.744 0.000 29.285) 29.524 6.125 ( 1.666 0.000 0.286) 1.691 6.637 ( 10.173 0.000 7.736) 12.780 6.744 ( 9.548 0.000 1.265) 9.632 8.409 ( 13.462 0.000 -24.568) 28.015 ======================= Grid point 247 (80/150) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 0.000 9.786) 9.786 0.809 ( 0.000 0.000 1.965) 1.965 0.970 ( -0.000 0.000 8.118) 8.118 1.050 ( 0.000 0.000 -2.318) 2.318 1.108 ( 0.000 0.000 2.326) 2.326 1.289 ( 0.000 0.000 -2.992) 2.992 1.420 ( 0.000 0.000 4.926) 4.926 1.610 ( 0.000 0.000 8.095) 8.095 1.984 ( 0.000 0.000 -1.259) 1.259 2.046 ( 0.000 0.000 3.641) 3.641 2.204 ( 0.000 0.000 8.853) 8.853 2.649 ( 0.000 0.000 -0.234) 0.234 3.644 ( 0.000 0.000 -2.864) 2.864 3.860 ( 0.000 0.000 -4.017) 4.017 3.902 ( 0.000 0.000 11.545) 11.545 4.565 ( 0.000 0.000 10.361) 10.361 4.723 ( 0.000 0.000 -2.912) 2.912 5.006 ( 0.000 0.000 11.157) 11.157 5.168 ( 0.000 0.000 9.125) 9.125 5.199 ( 0.000 0.000 32.616) 32.616 6.149 ( 0.000 0.000 -0.921) 0.921 6.747 ( 0.000 0.000 7.768) 7.768 6.847 ( 0.000 0.000 -0.017) 0.017 8.550 ( 0.000 0.000 -23.375) 23.375 ======================= Grid point 252 (81/150) ======================= q-point: ( 0.00 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 2.270 10.792) 11.029 0.628 ( 0.000 -3.973 10.958) 11.656 1.074 ( 0.000 -2.071 -0.377) 2.105 1.082 ( 0.000 1.905 7.162) 7.411 1.188 ( 0.000 0.560 5.621) 5.649 1.296 ( 0.000 -0.122 -0.845) 0.854 1.369 ( 0.000 -6.698 3.442) 7.530 1.620 ( 0.000 -1.329 0.624) 1.468 1.819 ( 0.000 0.766 7.091) 7.132 2.132 ( 0.000 7.199 0.013) 7.199 2.163 ( 0.000 -0.057 7.312) 7.312 2.600 ( 0.000 0.346 -3.684) 3.700 3.742 ( 0.000 7.874 -0.289) 7.880 3.977 ( 0.000 14.097 -5.038) 14.971 3.991 ( 0.000 1.687 9.020) 9.177 4.533 ( 0.000 1.856 14.160) 14.282 4.846 ( 0.000 1.085 -6.583) 6.672 4.952 ( 0.000 -6.584 8.993) 11.145 5.286 ( 0.000 -2.636 4.654) 5.348 5.721 ( 0.000 -0.376 -6.609) 6.619 5.983 ( 0.000 3.379 8.873) 9.495 6.069 ( 0.000 2.039 9.778) 9.988 6.488 ( 0.000 9.672 2.772) 10.062 6.913 ( 0.000 11.543 -9.488) 14.942 ======================= Grid point 253 (82/150) ======================= q-point: ( 0.12 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.042 -1.490 10.414) 10.520 0.667 ( 2.968 -0.024 9.817) 10.255 1.063 ( -0.803 -1.815 0.777) 2.132 1.088 ( 0.453 2.281 6.652) 7.047 1.172 ( -1.404 0.268 4.850) 5.056 1.274 ( -1.385 -0.682 -1.490) 2.146 1.360 ( -0.852 -6.615 3.304) 7.443 1.624 ( 0.317 -1.172 1.015) 1.582 1.831 ( 1.047 0.401 6.790) 6.882 2.132 ( 0.194 6.373 1.259) 6.499 2.177 ( 1.123 1.247 6.512) 6.725 2.599 ( 0.084 0.495 -2.840) 2.884 3.745 ( 0.159 7.996 -0.817) 8.039 3.962 ( -0.805 9.245 0.625) 9.301 3.991 ( -0.182 6.784 5.067) 8.469 4.526 ( -0.519 1.855 13.598) 13.734 4.825 ( -1.680 1.146 -6.274) 6.596 4.920 ( -2.095 -5.850 9.776) 11.584 5.252 ( -3.013 -3.444 7.221) 8.549 5.614 ( -5.056 4.795 0.263) 6.973 6.136 ( 11.539 5.607 7.669) 14.946 6.196 ( 11.208 1.234 7.944) 13.793 6.331 ( -7.943 12.266 6.429) 15.965 7.359 ( 30.699 2.208 -18.065) 35.689 ======================= Grid point 254 (83/150) ======================= q-point: ( 0.25 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 1.730 -2.600 9.388) 9.893 0.726 ( 2.542 1.845 8.127) 8.713 1.044 ( -0.959 -2.407 0.337) 2.613 1.096 ( -0.052 3.346 6.934) 7.699 1.140 ( -1.500 -0.301 2.951) 3.324 1.259 ( 0.046 -1.524 -2.091) 2.588 1.339 ( -0.952 -6.400 3.141) 7.193 1.632 ( 0.515 -1.102 1.673) 2.069 1.856 ( 1.334 -0.083 6.361) 6.500 2.146 ( 1.166 6.267 2.545) 6.864 2.202 ( 1.068 2.345 6.352) 6.855 2.610 ( 1.023 0.476 -1.428) 1.820 3.741 ( -0.598 8.000 -1.303) 8.128 3.949 ( -0.687 2.987 9.000) 9.507 3.997 ( 1.232 13.870 -1.259) 13.982 4.529 ( 1.195 1.591 13.688) 13.832 4.788 ( -1.861 2.056 -6.148) 6.745 4.888 ( -0.981 -5.789 13.265) 14.506 5.196 ( -1.868 -2.023 9.492) 9.884 5.547 ( -2.494 11.327 7.664) 13.902 6.180 ( -4.442 7.240 5.975) 10.385 6.423 ( 14.322 5.511 7.622) 17.134 6.492 ( 14.689 1.435 5.112) 15.619 7.965 ( 25.455 -2.517 -22.400) 34.001 ======================= Grid point 255 (84/150) ======================= q-point: ( 0.38 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 2.772 -3.390 8.812) 9.840 0.780 ( 2.715 2.149 5.037) 6.112 1.027 ( -0.652 -2.921 -0.237) 3.002 1.073 ( -2.078 4.332 6.655) 8.208 1.113 ( -0.965 -0.757 1.459) 1.906 1.270 ( 0.772 -1.608 -2.050) 2.717 1.322 ( -0.738 -6.212 3.140) 6.999 1.644 ( 0.499 -1.959 1.578) 2.565 1.884 ( 1.183 0.405 6.576) 6.694 2.176 ( 1.628 6.298 3.514) 7.394 2.216 ( 0.193 2.975 6.528) 7.177 2.634 ( 1.058 0.181 -0.515) 1.191 3.724 ( -0.812 7.719 -0.628) 7.786 3.933 ( -0.727 2.161 11.963) 12.178 4.032 ( 1.546 15.792 -4.167) 16.405 4.573 ( 2.493 1.671 14.248) 14.560 4.751 ( -1.532 2.656 -6.533) 7.217 4.872 ( -0.729 -7.049 18.210) 19.540 5.173 ( -0.507 -0.305 9.002) 9.022 5.483 ( -3.449 15.520 15.523) 22.220 6.143 ( 0.410 2.453 2.250) 3.354 6.685 ( 9.727 4.395 8.100) 13.399 6.756 ( 9.566 1.348 1.820) 9.831 8.375 ( 13.491 -3.296 -21.614) 25.691 ======================= Grid point 256 (85/150) ======================= q-point: (-0.50 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 -3.444 9.555) 10.156 0.818 ( 0.000 0.876 1.731) 1.940 1.021 ( 0.000 -3.020 -0.668) 3.093 1.039 ( -0.000 5.342 7.236) 8.994 1.102 ( 0.000 -0.730 1.332) 1.519 1.281 ( 0.000 -1.056 -2.523) 2.735 1.312 ( 0.000 -6.589 3.691) 7.553 1.649 ( 0.000 -2.580 1.262) 2.871 1.898 ( 0.000 0.884 6.862) 6.919 2.202 ( -0.000 8.712 1.555) 8.850 2.211 ( 0.000 0.731 8.954) 8.984 2.646 ( 0.000 0.023 -0.215) 0.216 3.715 ( 0.000 7.526 -0.124) 7.527 3.925 ( 0.000 2.352 12.522) 12.741 4.049 ( 0.000 16.175 -4.894) 16.900 4.604 ( 0.000 2.266 13.802) 13.987 4.734 ( 0.000 2.510 -6.530) 6.996 4.862 ( 0.000 -7.980 21.114) 22.572 5.170 ( 0.000 0.101 7.972) 7.973 5.439 ( 0.000 16.661 19.099) 25.345 6.156 ( 0.000 1.093 0.504) 1.203 6.791 ( 0.000 3.963 8.328) 9.223 6.859 ( 0.000 1.326 0.420) 1.391 8.516 ( 0.000 -3.255 -20.786) 21.039 ======================= Grid point 261 (86/150) ======================= q-point: ( 0.00 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -2.969 10.226) 10.648 0.663 ( 0.000 4.592 9.693) 10.726 0.996 ( 0.000 -5.447 0.553) 5.475 1.091 ( 0.000 -2.268 -1.273) 2.601 1.192 ( 0.000 -0.549 5.759) 5.785 1.260 ( 0.000 -4.655 0.608) 4.694 1.321 ( 0.000 3.277 4.237) 5.357 1.503 ( 0.000 -6.611 -4.003) 7.729 1.920 ( 0.000 6.600 10.335) 12.263 2.170 ( 0.000 0.686 7.954) 7.984 2.275 ( 0.000 6.700 1.039) 6.780 2.602 ( 0.000 -0.238 -3.095) 3.104 3.937 ( 0.000 9.935 1.980) 10.131 4.050 ( 0.000 4.111 10.179) 10.978 4.320 ( 0.000 18.020 -4.461) 18.564 4.550 ( 0.000 -0.498 14.199) 14.208 4.808 ( 0.000 -6.740 15.414) 16.823 4.904 ( 0.000 4.431 -7.781) 8.954 5.235 ( 0.000 -1.551 4.959) 5.196 5.702 ( 0.000 -1.627 -3.698) 4.040 6.110 ( 0.000 8.763 9.895) 13.217 6.146 ( 0.000 5.794 11.434) 12.818 6.717 ( 0.000 12.070 2.297) 12.287 7.169 ( 0.000 11.925 -7.308) 13.986 ======================= Grid point 262 (87/150) ======================= q-point: ( 0.12 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.041 -2.150 9.584) 9.823 0.709 ( 3.424 3.673 8.412) 9.796 0.985 ( -0.982 -5.475 0.772) 5.616 1.092 ( -0.021 -2.931 -1.759) 3.418 1.183 ( -0.415 -0.480 5.397) 5.434 1.254 ( -0.948 -2.915 0.943) 3.207 1.292 ( -1.910 2.402 3.710) 4.814 1.504 ( -0.002 -7.090 -3.534) 7.922 1.931 ( 0.914 6.597 10.272) 12.242 2.175 ( 0.573 0.833 8.081) 8.144 2.290 ( 1.334 6.766 1.284) 7.015 2.605 ( 0.417 0.072 -2.377) 2.414 3.938 ( 0.034 9.736 1.673) 9.879 4.041 ( -0.873 4.499 11.103) 12.011 4.326 ( 0.872 18.137 -2.890) 18.387 4.546 ( -0.397 0.071 12.561) 12.567 4.786 ( -1.411 -5.727 16.877) 17.878 4.901 ( -0.408 4.980 -6.999) 8.599 5.206 ( -1.996 -0.920 5.834) 6.234 5.673 ( -0.596 0.995 -1.434) 1.844 6.236 ( 11.486 4.728 9.967) 15.925 6.301 ( 11.370 8.610 8.102) 16.403 6.634 ( -6.954 15.933 4.459) 17.947 7.420 ( 20.961 3.273 -10.814) 23.813 ======================= Grid point 263 (88/150) ======================= q-point: ( 0.25 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 1.786 -1.536 7.775) 8.124 0.776 ( 2.853 3.143 6.169) 7.488 0.959 ( -1.425 -5.642 1.262) 5.954 1.085 ( -0.542 -3.449 -1.947) 3.998 1.186 ( 0.512 0.211 4.501) 4.535 1.217 ( -1.980 -0.145 1.982) 2.805 1.268 ( -0.706 -0.437 1.018) 1.314 1.503 ( -0.055 -8.061 -2.911) 8.571 1.956 ( 1.481 6.716 10.361) 12.436 2.195 ( 1.237 1.100 8.584) 8.742 2.324 ( 1.745 7.044 1.637) 7.439 2.621 ( 1.068 0.506 -1.093) 1.610 3.936 ( -0.287 9.995 1.832) 10.165 4.020 ( -0.930 4.932 13.095) 14.024 4.362 ( 2.419 18.766 -2.454) 19.080 4.544 ( 0.571 0.286 11.898) 11.915 4.765 ( -0.724 -5.318 19.831) 20.544 4.888 ( -0.771 6.749 -6.449) 9.366 5.179 ( -0.478 0.183 6.031) 6.053 5.699 ( 2.529 3.308 -0.027) 4.164 6.415 ( -5.740 13.080 6.432) 15.665 6.538 ( 13.540 6.739 8.065) 17.140 6.589 ( 10.548 8.599 8.027) 15.800 7.899 ( 22.404 -4.037 -14.262) 26.863 ======================= Grid point 264 (89/150) ======================= q-point: ( 0.38 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 2.410 -1.667 6.447) 7.082 0.824 ( 1.549 2.159 2.759) 3.830 0.936 ( -0.487 -5.331 2.098) 5.749 1.075 ( -0.446 -3.043 -1.950) 3.642 1.171 ( -1.689 4.213 4.909) 6.686 1.206 ( 0.608 -3.385 0.432) 3.466 1.253 ( -0.770 -1.481 -0.121) 1.674 1.501 ( -0.089 -8.806 -2.790) 9.238 1.989 ( 1.486 6.839 10.577) 12.682 2.221 ( 1.067 1.277 9.175) 9.324 2.356 ( 1.197 7.438 1.789) 7.743 2.644 ( 0.965 0.697 -0.216) 1.210 3.927 ( -0.494 10.908 2.961) 11.314 4.006 ( -0.440 5.083 14.473) 15.346 4.409 ( 1.732 19.392 -4.471) 19.976 4.574 ( 1.986 -1.057 12.810) 13.007 4.747 ( -1.106 -5.157 22.079) 22.700 4.872 ( -0.612 8.365 -5.788) 10.190 5.177 ( 0.019 0.849 5.933) 5.993 5.743 ( 1.034 7.345 2.522) 7.835 6.281 ( -4.329 12.464 8.094) 15.479 6.788 ( 8.859 5.186 8.336) 13.223 6.816 ( 9.033 5.102 4.334) 11.243 8.278 ( 13.061 -6.296 -14.891) 20.784 ======================= Grid point 265 (90/150) ======================= q-point: (-0.50 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 -1.841 6.335) 6.597 0.837 ( 0.000 0.293 0.452) 0.539 0.937 ( 0.000 -4.088 2.329) 4.705 1.069 ( 0.000 -2.804 -1.972) 3.428 1.149 ( -0.000 4.937 5.457) 7.359 1.214 ( 0.000 -3.206 -0.123) 3.208 1.243 ( 0.000 -2.255 -0.381) 2.287 1.500 ( 0.000 -9.065 -2.855) 9.504 2.006 ( 0.000 6.862 10.645) 12.665 2.233 ( 0.000 1.319 9.429) 9.521 2.369 ( 0.000 7.636 1.806) 7.847 2.655 ( 0.000 0.738 0.065) 0.740 3.921 ( 0.000 11.345 3.638) 11.914 4.001 ( 0.000 5.199 14.900) 15.781 4.428 ( 0.000 19.404 -5.342) 20.126 4.601 ( 0.000 -1.799 11.930) 12.065 4.731 ( 0.000 -4.956 24.051) 24.556 4.865 ( 0.000 9.039 -5.462) 10.561 5.177 ( 0.000 1.025 5.971) 6.058 5.748 ( 0.000 10.384 5.139) 11.586 6.242 ( 0.000 9.592 6.904) 11.818 6.883 ( 0.000 4.301 9.588) 10.508 6.916 ( 0.000 4.904 1.932) 5.271 8.417 ( 0.000 -6.674 -14.773) 16.211 ======================= Grid point 270 (91/150) ======================= q-point: ( 0.00 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 2.680 4.258) 5.031 0.767 ( 0.000 4.970 7.580) 9.064 0.882 ( 0.000 -4.809 -1.377) 5.002 1.007 ( 0.000 -5.161 -5.352) 7.435 1.135 ( 0.000 -7.606 -0.974) 7.668 1.154 ( 0.000 -2.975 6.270) 6.940 1.401 ( 0.000 3.532 4.514) 5.732 1.427 ( 0.000 -0.732 -3.461) 3.537 2.046 ( 0.000 5.436 10.705) 12.006 2.183 ( 0.000 0.365 8.781) 8.788 2.400 ( 0.000 5.514 1.194) 5.642 2.590 ( 0.000 -0.978 -1.942) 2.174 4.105 ( 0.000 6.202 2.244) 6.596 4.144 ( 0.000 4.565 10.389) 11.347 4.528 ( 0.000 -1.054 13.827) 13.867 4.649 ( 0.000 13.039 0.268) 13.042 4.691 ( 0.000 -4.357 15.994) 16.577 4.981 ( 0.000 1.833 -5.268) 5.578 5.259 ( 0.000 4.498 3.019) 5.417 5.646 ( 0.000 -4.022 -1.331) 4.237 6.296 ( 0.000 8.210 13.128) 15.484 6.305 ( 0.000 9.382 11.578) 14.902 6.962 ( 0.000 11.859 2.089) 12.042 7.345 ( 0.000 4.647 -2.868) 5.460 ======================= Grid point 271 (92/150) ======================= q-point: ( 0.12 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.450 2.746 3.774) 4.689 0.795 ( 2.224 3.874 6.423) 7.824 0.872 ( -0.908 -4.578 -1.302) 4.846 1.001 ( -0.496 -5.325 -5.314) 7.540 1.118 ( -0.598 -5.667 1.375) 5.862 1.178 ( 1.166 -4.116 3.047) 5.252 1.368 ( -2.454 3.376 3.746) 5.609 1.418 ( -1.051 -0.932 -2.380) 2.763 2.055 ( 0.892 5.373 10.752) 12.053 2.189 ( 0.679 0.382 9.071) 9.105 2.417 ( 1.521 5.603 1.351) 5.961 2.600 ( 0.953 -0.659 -1.345) 1.776 4.103 ( -0.041 6.319 3.530) 7.238 4.147 ( 0.127 5.202 10.709) 11.907 4.519 ( -0.453 0.026 14.248) 14.255 4.659 ( 0.322 5.952 11.605) 13.047 4.694 ( 0.952 2.332 4.593) 5.238 4.989 ( 0.700 2.080 -5.268) 5.706 5.244 ( -0.930 5.405 3.609) 6.565 5.653 ( 1.143 -2.950 -0.995) 3.317 6.374 ( 9.598 8.395 11.910) 17.449 6.475 ( 10.991 7.615 9.708) 16.524 6.940 ( -2.870 14.011 3.381) 14.696 7.460 ( 11.640 -0.108 -4.010) 12.311 ======================= Grid point 272 (93/150) ======================= q-point: ( 0.25 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 1.617 2.430 2.453) 3.813 0.842 ( 1.499 -0.934 3.462) 3.886 0.848 ( -0.734 -0.904 -0.356) 1.217 0.991 ( -0.349 -5.393 -5.330) 7.591 1.117 ( 0.414 -4.720 0.747) 4.797 1.191 ( 0.075 -3.368 1.941) 3.888 1.320 ( -2.055 3.196 3.190) 4.961 1.389 ( -1.484 -2.207 -2.108) 3.393 2.081 ( 1.547 5.337 10.958) 12.286 2.212 ( 1.435 0.478 9.706) 9.823 2.456 ( 2.012 5.776 1.646) 6.334 2.626 ( 1.487 -0.122 -0.274) 1.517 4.106 ( 0.336 6.690 6.695) 9.471 4.145 ( -0.301 6.393 11.567) 13.219 4.522 ( 0.774 0.139 14.254) 14.276 4.656 ( -0.294 -2.188 20.495) 20.613 4.733 ( 2.262 11.188 -4.404) 12.234 5.005 ( 0.755 2.944 -5.605) 6.376 5.237 ( 0.308 6.704 4.025) 7.825 5.702 ( 3.310 -2.669 -1.092) 4.390 6.590 ( 6.687 6.738 7.437) 12.059 6.699 ( 10.014 5.806 9.784) 15.156 6.878 ( 0.351 18.721 6.773) 19.911 7.788 ( 17.607 -7.379 -6.409) 20.138 ======================= Grid point 273 (94/150) ======================= q-point: ( 0.38 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 1.900 1.688 1.372) 2.888 0.814 ( -1.462 -3.453 -1.286) 3.964 0.887 ( 1.826 0.872 2.076) 2.899 0.987 ( -0.076 -5.190 -5.570) 7.613 1.134 ( 1.096 -3.940 -0.355) 4.105 1.185 ( -0.509 -2.434 1.835) 3.091 1.278 ( -1.946 2.892 2.669) 4.390 1.362 ( -0.981 -3.741 -2.384) 4.543 2.115 ( 1.467 5.293 11.147) 12.427 2.242 ( 1.221 0.642 10.146) 10.239 2.493 ( 1.401 5.915 1.837) 6.350 2.655 ( 1.138 0.214 0.434) 1.237 4.115 ( 0.481 7.007 10.208) 12.391 4.136 ( -0.517 7.205 11.824) 13.856 4.546 ( 1.333 -0.813 13.139) 13.232 4.648 ( -0.511 -3.075 22.239) 22.457 4.774 ( 1.483 13.355 -5.456) 14.503 5.016 ( 0.320 3.972 -6.041) 7.237 5.248 ( 0.508 7.469 4.235) 8.601 5.772 ( 2.885 -3.135 -1.654) 4.570 6.577 ( -3.744 13.241 8.517) 16.183 6.873 ( 6.184 2.329 10.502) 12.408 7.010 ( 7.999 15.575 5.262) 18.283 8.107 ( 11.594 -10.991 -7.879) 17.813 ======================= Grid point 274 (95/150) ======================= q-point: (-0.50 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 1.249 1.110) 1.671 0.796 ( 0.000 -2.991 -1.445) 3.322 0.909 ( 0.000 0.004 0.791) 0.791 0.986 ( 0.000 -5.037 -5.688) 7.598 1.150 ( 0.000 -3.659 -1.249) 3.866 1.177 ( 0.000 -2.086 2.289) 3.096 1.252 ( 0.000 3.019 2.756) 4.088 1.352 ( 0.000 -4.420 -2.555) 5.105 2.132 ( 0.000 5.242 11.176) 12.345 2.256 ( 0.000 0.730 10.267) 10.293 2.508 ( 0.000 5.966 1.889) 6.258 2.668 ( 0.000 0.314 0.646) 0.718 4.125 ( 0.000 6.426 16.845) 18.029 4.126 ( -0.000 8.165 6.647) 10.529 4.564 ( 0.000 -1.483 11.836) 11.928 4.640 ( 0.000 -2.882 23.681) 23.855 4.790 ( 0.000 13.878 -5.753) 15.023 5.019 ( 0.000 4.373 -6.178) 7.569 5.254 ( 0.000 7.772 4.361) 8.912 5.804 ( 0.000 -3.191 -1.780) 3.654 6.532 ( 0.000 15.298 9.665) 18.095 6.940 ( 0.000 0.870 10.793) 10.828 7.101 ( 0.000 14.553 3.889) 15.063 8.232 ( 0.000 -11.938 -8.279) 14.527 ======================= Grid point 279 (96/150) ======================= q-point: ( 0.00 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 6.534 -1.080) 6.623 0.765 ( 0.000 -4.743 -1.425) 4.952 0.873 ( 0.000 1.582 -1.674) 2.303 0.912 ( 0.000 -3.519 -6.178) 7.110 1.021 ( 0.000 -1.001 3.196) 3.349 1.078 ( 0.000 -4.238 6.890) 8.089 1.439 ( 0.000 1.019 -1.050) 1.464 1.445 ( 0.000 0.765 1.820) 1.975 2.134 ( 0.000 3.221 10.507) 10.990 2.177 ( 0.000 -1.093 9.750) 9.812 2.496 ( 0.000 3.933 0.601) 3.978 2.558 ( 0.000 -2.214 -0.547) 2.281 4.192 ( 0.000 2.553 3.599) 4.412 4.208 ( 0.000 1.180 7.230) 7.326 4.533 ( 0.000 1.915 17.176) 17.283 4.598 ( 0.000 -4.084 20.737) 21.135 4.865 ( 0.000 7.568 -2.915) 8.110 4.968 ( 0.000 -2.815 -2.652) 3.867 5.393 ( 0.000 7.601 0.617) 7.626 5.539 ( 0.000 -6.430 -0.177) 6.432 6.435 ( 0.000 4.377 13.431) 14.126 6.446 ( 0.000 3.558 12.760) 13.247 7.190 ( 0.000 10.166 2.059) 10.372 7.346 ( 0.000 -4.408 0.690) 4.461 ======================= Grid point 280 (97/150) ======================= q-point: ( 0.12 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.229 6.423 -1.300) 6.557 0.764 ( -0.067 -4.757 -1.827) 5.096 0.869 ( -0.232 0.609 -2.123) 2.220 0.902 ( -0.724 -3.713 -5.923) 7.028 1.034 ( 1.096 0.043 3.397) 3.570 1.095 ( 1.208 -4.157 5.487) 6.990 1.413 ( -2.119 1.393 0.171) 2.542 1.425 ( -1.801 0.326 0.701) 1.960 2.142 ( 0.806 3.154 10.699) 11.183 2.184 ( 0.731 -1.040 10.047) 10.127 2.514 ( 1.572 3.894 0.850) 4.284 2.574 ( 1.382 -2.028 -0.130) 2.458 4.198 ( 0.620 2.992 4.888) 5.765 4.218 ( 0.806 1.308 7.678) 7.831 4.532 ( -0.025 1.881 17.915) 18.013 4.594 ( -0.368 -3.810 22.285) 22.612 4.877 ( 1.383 7.153 -4.787) 8.718 4.976 ( 0.905 -2.831 -3.652) 4.708 5.399 ( 0.657 8.500 0.975) 8.581 5.555 ( 1.535 -6.526 -0.128) 6.706 6.530 ( 8.914 5.776 11.997) 16.024 6.575 ( 9.605 1.603 11.204) 14.845 7.201 ( 1.071 11.591 2.740) 11.959 7.393 ( 5.343 -6.681 0.624) 8.577 ======================= Grid point 281 (98/150) ======================= q-point: ( 0.25 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.846 5.816 -1.913) 6.181 0.762 ( -0.148 -4.087 -2.487) 4.786 0.867 ( 0.095 -0.827 -2.955) 3.070 0.890 ( -0.276 -3.703 -6.047) 7.096 1.059 ( 1.267 0.718 2.821) 3.175 1.116 ( 0.734 -3.698 3.777) 5.336 1.365 ( -2.272 1.448 0.374) 2.720 1.380 ( -2.330 -0.031 0.028) 2.330 2.167 ( 1.521 3.110 11.110) 11.637 2.208 ( 1.512 -1.003 10.651) 10.805 2.554 ( 2.061 3.820 1.310) 4.534 2.609 ( 1.874 -1.693 0.625) 2.601 4.214 ( 0.735 3.529 8.255) 9.008 4.234 ( 0.562 1.790 9.258) 9.446 4.535 ( 0.342 1.562 18.020) 18.090 4.587 ( -0.231 -3.304 23.137) 23.372 4.922 ( 2.658 6.374 -6.899) 9.762 5.006 ( 1.721 -2.146 -5.426) 6.083 5.422 ( 1.444 9.861 1.224) 10.041 5.600 ( 2.552 -7.195 -0.306) 7.640 6.714 ( 6.436 4.821 9.523) 12.464 6.762 ( 7.309 0.363 10.326) 12.656 7.260 ( 5.535 17.993 3.774) 19.200 7.581 ( 11.882 -13.176 -0.452) 17.748 ======================= Grid point 282 (99/150) ======================= q-point: ( 0.38 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 1.041 4.826 -2.467) 5.519 0.758 ( -0.215 -2.630 -3.110) 4.078 0.872 ( 0.311 -1.953 -3.861) 4.337 0.889 ( 0.033 -3.676 -6.460) 7.433 1.086 ( 1.271 0.390 1.880) 2.303 1.127 ( 0.396 -2.814 2.803) 3.992 1.321 ( -1.899 1.245 0.425) 2.310 1.334 ( -1.893 -0.289 -0.822) 2.084 2.200 ( 1.391 3.069 11.358) 11.847 2.240 ( 1.331 -0.955 10.999) 11.120 2.592 ( 1.419 3.755 1.602) 4.322 2.644 ( 1.318 -1.463 1.111) 2.260 4.226 ( 0.456 3.507 12.240) 12.741 4.239 ( 0.027 2.377 10.673) 10.934 4.545 ( 0.542 0.919 16.890) 16.924 4.585 ( -0.040 -2.754 22.604) 22.771 4.972 ( 1.830 5.978 -7.727) 9.939 5.038 ( 1.174 -1.061 -6.735) 6.918 5.450 ( 1.111 10.853 1.298) 10.987 5.651 ( 2.043 -8.354 -0.726) 8.630 6.776 ( 0.559 6.979 9.621) 11.899 6.872 ( 3.436 -2.460 10.816) 11.612 7.411 ( 7.170 21.639 2.926) 22.983 7.819 ( 9.284 -17.514 -1.926) 19.916 ======================= Grid point 283 (100/150) ======================= q-point: (-0.50 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 4.240 -2.617) 4.982 0.755 ( 0.000 -1.699 -3.429) 3.827 0.877 ( 0.000 -2.509 -4.262) 4.945 0.889 ( 0.000 -3.713 -6.729) 7.685 1.103 ( 0.000 -0.018 1.378) 1.378 1.131 ( 0.000 -2.181 2.519) 3.332 1.298 ( 0.000 1.318 0.595) 1.446 1.313 ( 0.000 -0.567 -1.226) 1.351 2.216 ( 0.000 3.023 11.389) 11.783 2.255 ( 0.000 -0.907 11.060) 11.097 2.607 ( 0.000 3.727 1.681) 4.089 2.659 ( 0.000 -1.390 1.250) 1.869 4.232 ( 0.000 3.296 15.122) 15.477 4.238 ( -0.000 2.714 9.993) 10.355 4.552 ( 0.000 0.515 16.168) 16.177 4.584 ( 0.000 -2.419 22.483) 22.613 4.992 ( 0.000 5.875 -7.978) 9.908 5.050 ( 0.000 -0.554 -7.201) 7.222 5.463 ( 0.000 11.261 1.353) 11.342 5.674 ( 0.000 -8.955 -0.905) 9.000 6.777 ( 0.000 8.925 10.128) 13.500 6.908 ( 0.000 -4.042 11.128) 11.840 7.494 ( 0.000 22.107 2.206) 22.217 7.921 ( 0.000 -18.720 -2.521) 18.889 ======================= Grid point 324 (101/150) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 0.000 9.736) 9.736 0.850 ( 0.000 0.000 8.410) 8.410 1.049 ( 0.000 0.000 -3.501) 3.501 1.114 ( 0.000 0.000 -3.897) 3.897 1.298 ( 0.000 0.000 5.723) 5.723 1.332 ( 0.000 0.000 4.190) 4.190 1.585 ( 0.000 0.000 4.007) 4.007 1.644 ( 0.000 0.000 2.740) 2.740 1.935 ( 0.000 0.000 2.489) 2.489 1.991 ( 0.000 0.000 -1.329) 1.329 2.294 ( 0.000 0.000 5.894) 5.894 2.506 ( 0.000 0.000 -4.896) 4.896 3.628 ( 0.000 0.000 0.106) 0.106 3.731 ( 0.000 0.000 -4.173) 4.173 4.172 ( 0.000 0.000 11.057) 11.057 4.596 ( 0.000 0.000 -6.707) 6.707 4.874 ( 0.000 0.000 10.605) 10.605 5.168 ( 0.000 0.000 8.438) 8.438 5.280 ( 0.000 0.000 -6.354) 6.354 5.548 ( 0.000 0.000 -9.546) 9.546 6.174 ( 0.000 0.000 11.000) 11.000 6.225 ( 0.000 0.000 8.689) 8.689 6.406 ( 0.000 0.000 -0.328) 0.328 6.591 ( 0.000 0.000 -9.763) 9.763 ======================= Grid point 325 (102/150) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.551 0.000 9.045) 9.062 0.860 ( 0.945 0.000 8.406) 8.459 1.046 ( -0.359 0.000 -3.294) 3.313 1.127 ( 1.154 0.000 -3.684) 3.860 1.271 ( -2.242 0.000 5.102) 5.573 1.293 ( -3.103 0.000 4.062) 5.112 1.581 ( -0.459 0.000 4.440) 4.463 1.650 ( 0.571 0.000 2.779) 2.837 1.954 ( 1.730 0.000 1.918) 2.583 1.986 ( -0.444 0.000 -1.049) 1.139 2.308 ( 1.207 0.000 6.224) 6.339 2.520 ( 1.268 0.000 -4.333) 4.514 3.630 ( 0.124 0.000 0.333) 0.356 3.735 ( 0.446 0.000 -3.964) 3.989 4.170 ( -0.241 0.000 11.292) 11.295 4.592 ( -0.472 0.000 -6.734) 6.751 4.838 ( -2.459 0.000 10.100) 10.396 5.090 ( -3.421 0.000 3.629) 4.987 5.353 ( 3.057 0.000 -0.924) 3.193 5.512 ( -1.455 0.000 -4.547) 4.774 6.294 ( 9.689 0.000 7.993) 12.560 6.311 ( -3.765 0.000 4.202) 5.642 6.329 ( 10.389 0.000 11.226) 15.295 6.961 ( 26.038 0.000 -17.232) 31.224 ======================= Grid point 326 (103/150) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.815 0.000 7.740) 7.783 0.886 ( 1.459 0.000 8.413) 8.539 1.032 ( -0.990 0.000 -3.045) 3.202 1.155 ( 1.287 0.000 -2.570) 2.874 1.222 ( -2.237 0.000 4.138) 4.704 1.230 ( -2.736 0.000 2.534) 3.729 1.565 ( -1.007 0.000 5.256) 5.352 1.668 ( 1.118 0.000 2.427) 2.672 1.979 ( -0.072 0.000 0.008) 0.073 2.003 ( 2.796 0.000 0.911) 2.941 2.338 ( 1.493 0.000 6.989) 7.146 2.557 ( 2.134 0.000 -3.543) 4.136 3.632 ( 0.123 0.000 0.884) 0.893 3.750 ( 0.935 0.000 -3.960) 4.069 4.162 ( -0.522 0.000 11.711) 11.723 4.574 ( -1.215 0.000 -7.289) 7.390 4.813 ( 0.464 0.000 10.773) 10.783 5.073 ( 1.729 0.000 3.402) 3.817 5.375 ( -0.665 0.000 2.188) 2.287 5.522 ( 2.055 0.000 0.358) 2.086 6.256 ( -1.692 0.000 9.183) 9.337 6.504 ( 10.250 0.000 -1.228) 10.323 6.629 ( 15.953 0.000 18.133) 24.152 7.510 ( 24.519 0.000 -23.358) 33.864 ======================= Grid point 327 (104/150) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 2.232 0.000 5.307) 5.757 0.916 ( 1.220 0.000 8.546) 8.633 1.009 ( -1.002 0.000 -2.844) 3.015 1.147 ( -2.413 0.000 4.431) 5.045 1.185 ( -1.247 0.000 3.273) 3.502 1.203 ( 0.480 0.000 -4.397) 4.423 1.543 ( -0.920 0.000 5.819) 5.892 1.689 ( 0.678 0.000 0.998) 1.206 1.986 ( 0.686 0.000 1.758) 1.887 2.059 ( 2.278 0.000 0.368) 2.308 2.363 ( 0.884 0.000 7.785) 7.835 2.599 ( 1.641 0.000 -3.232) 3.625 3.634 ( 0.053 0.000 1.413) 1.414 3.768 ( 0.657 0.000 -4.251) 4.301 4.150 ( -0.462 0.000 11.936) 11.944 4.545 ( -1.379 0.000 -7.638) 7.762 4.845 ( 1.958 0.000 11.661) 11.825 5.145 ( 4.736 0.000 4.333) 6.419 5.335 ( -3.106 0.000 5.093) 5.965 5.570 ( 1.911 0.000 3.617) 4.091 6.238 ( -0.108 0.000 11.566) 11.566 6.690 ( 6.801 0.000 -6.386) 9.329 6.917 ( 10.438 0.000 20.326) 22.849 7.919 ( 13.958 0.000 -25.370) 28.956 ======================= Grid point 328 (105/150) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 0.000 3.355) 3.355 0.930 ( 0.000 0.000 8.911) 8.911 0.997 ( 0.000 0.000 -2.959) 2.959 1.111 ( -0.000 0.000 5.689) 5.689 1.172 ( 0.000 0.000 2.833) 2.833 1.211 ( 0.000 0.000 -4.854) 4.854 1.533 ( 0.000 0.000 5.992) 5.992 1.696 ( 0.000 0.000 0.153) 0.153 1.996 ( 0.000 0.000 2.611) 2.611 2.085 ( 0.000 0.000 0.225) 0.225 2.373 ( 0.000 0.000 8.152) 8.152 2.617 ( 0.000 0.000 -3.190) 3.190 3.635 ( 0.000 0.000 1.624) 1.624 3.775 ( 0.000 0.000 -4.369) 4.369 4.145 ( 0.000 0.000 11.972) 11.972 4.529 ( 0.000 0.000 -7.578) 7.578 4.869 ( 0.000 0.000 11.842) 11.842 5.241 ( -0.000 0.000 -2.437) 2.437 5.259 ( 0.000 0.000 13.627) 13.627 5.590 ( 0.000 0.000 5.421) 5.421 6.240 ( 0.000 0.000 11.667) 11.667 6.763 ( 0.000 0.000 -8.354) 8.354 7.029 ( 0.000 0.000 20.979) 20.979 8.067 ( 0.000 0.000 -25.717) 25.717 ======================= Grid point 333 (106/150) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 1.645 9.438) 9.581 0.826 ( 0.000 -2.816 9.004) 9.434 1.047 ( 0.000 -0.392 -2.772) 2.800 1.098 ( 0.000 -1.891 -3.971) 4.398 1.303 ( 0.000 0.420 5.386) 5.403 1.345 ( 0.000 1.735 3.831) 4.206 1.444 ( 0.000 -9.029 4.113) 9.922 1.595 ( 0.000 -7.562 -2.632) 8.007 1.963 ( 0.000 5.675 6.707) 8.786 2.121 ( 0.000 8.032 -1.338) 8.143 2.296 ( 0.000 0.386 6.162) 6.174 2.514 ( 0.000 0.636 -4.857) 4.898 3.742 ( 0.000 10.081 1.198) 10.152 3.884 ( 0.000 13.843 -4.569) 14.577 4.191 ( 0.000 2.049 11.155) 11.342 4.638 ( 0.000 3.757 -8.543) 9.332 4.851 ( 0.000 -1.752 11.939) 12.067 5.156 ( 0.000 -0.904 11.172) 11.209 5.264 ( 0.000 -1.518 -5.859) 6.052 5.568 ( 0.000 1.636 -8.686) 8.838 6.208 ( 0.000 4.147 12.184) 12.871 6.266 ( 0.000 4.216 10.270) 11.101 6.506 ( 0.000 8.624 -1.544) 8.761 6.708 ( 0.000 10.753 -11.155) 15.494 ======================= Grid point 334 (107/150) ======================= q-point: ( 0.12 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.478 -0.673 9.228) 9.265 0.850 ( 1.720 -0.716 8.389) 8.594 1.042 ( -0.546 -0.629 -2.719) 2.844 1.107 ( 0.734 -2.275 -3.826) 4.512 1.280 ( -1.908 0.787 4.807) 5.232 1.310 ( -2.719 1.947 3.753) 5.027 1.439 ( -0.451 -9.064 4.589) 10.170 1.603 ( 0.602 -7.462 -2.643) 7.939 1.971 ( 0.717 5.690 6.584) 8.732 2.128 ( 0.731 8.223 -1.265) 8.352 2.311 ( 1.305 0.494 6.414) 6.564 2.527 ( 1.235 0.679 -4.323) 4.547 3.744 ( 0.143 10.133 1.423) 10.234 3.890 ( 0.617 13.989 -4.342) 14.660 4.192 ( 0.010 2.353 11.404) 11.645 4.636 ( -0.337 3.848 -8.677) 9.498 4.821 ( -2.043 -1.080 11.916) 12.138 5.102 ( -2.447 0.840 6.095) 6.621 5.304 ( 1.520 -3.496 0.506) 3.845 5.554 ( -0.024 2.868 -5.705) 6.385 6.320 ( 7.866 3.159 6.530) 10.700 6.378 ( 9.900 5.604 13.412) 17.587 6.426 ( -1.855 9.641 3.129) 10.305 7.025 ( 23.483 5.959 -16.294) 29.197 ======================= Grid point 335 (108/150) ======================= q-point: ( 0.25 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.513 -1.674 8.465) 8.645 0.883 ( 1.296 -0.164 7.448) 7.562 1.024 ( -1.139 -0.962 -2.620) 3.014 1.121 ( 0.405 -3.397 -3.185) 4.675 1.238 ( -2.051 1.955 4.234) 5.095 1.258 ( -1.875 1.930 2.386) 3.596 1.429 ( -0.510 -9.009 5.389) 10.511 1.614 ( 0.443 -7.547 -2.848) 8.079 1.993 ( 1.425 5.908 6.628) 8.992 2.153 ( 1.672 8.513 -1.122) 8.748 2.343 ( 1.589 0.686 7.028) 7.238 2.562 ( 1.961 0.596 -3.507) 4.062 3.747 ( 0.071 10.288 2.142) 10.509 3.911 ( 1.279 14.406 -4.508) 15.149 4.190 ( -0.258 2.892 11.917) 12.265 4.620 ( -1.186 3.926 -8.876) 9.778 4.805 ( 0.868 -0.165 12.464) 12.495 5.092 ( 1.415 1.441 5.039) 5.429 5.316 ( -0.231 -4.115 4.530) 6.124 5.581 ( 2.256 3.932 -3.305) 5.610 6.334 ( -2.738 7.603 8.273) 11.565 6.532 ( 9.945 2.995 -0.264) 10.389 6.688 ( 15.584 5.522 17.925) 24.386 7.536 ( 23.372 2.376 -21.545) 31.877 ======================= Grid point 336 (109/150) ======================= q-point: ( 0.38 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 2.454 -1.965 6.751) 7.448 0.898 ( -0.079 -1.048 6.661) 6.744 1.000 ( -1.001 -1.032 -2.444) 2.835 1.121 ( -0.279 -4.022 -1.983) 4.493 1.191 ( -2.179 3.057 4.466) 5.834 1.241 ( -0.028 1.825 0.164) 1.833 1.418 ( -0.477 -8.823 5.768) 10.551 1.619 ( 0.036 -7.892 -3.285) 8.548 2.026 ( 1.528 6.196 6.901) 9.399 2.191 ( 1.627 8.506 -1.014) 8.720 2.370 ( 0.926 0.808 7.727) 7.824 2.600 ( 1.472 0.358 -3.104) 3.454 3.747 ( -0.042 10.420 2.988) 10.840 3.936 ( 0.935 14.854 -5.155) 15.751 4.183 ( -0.290 3.270 12.244) 12.676 4.591 ( -1.322 4.062 -8.513) 9.525 4.844 ( 2.154 0.259 12.447) 12.635 5.149 ( 3.691 0.247 6.140) 7.168 5.292 ( -2.107 -3.182 6.547) 7.578 5.629 ( 1.928 4.492 -1.200) 5.033 6.293 ( -1.030 5.755 12.098) 13.437 6.714 ( 6.722 2.624 -5.574) 9.118 6.968 ( 10.145 4.674 20.048) 22.949 7.931 ( 13.601 0.943 -23.612) 27.266 ======================= Grid point 337 (110/150) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 0.361 3.121) 3.142 0.876 ( 0.000 -4.458 8.701) 9.776 0.989 ( 0.000 -0.911 -2.357) 2.527 1.117 ( 0.000 -3.979 -1.607) 4.291 1.165 ( 0.000 3.818 5.025) 6.310 1.243 ( 0.000 1.655 -0.650) 1.778 1.413 ( 0.000 -8.769 5.852) 10.542 1.619 ( 0.000 -8.045 -3.519) 8.781 2.044 ( 0.000 6.276 7.009) 9.408 2.210 ( 0.000 8.440 -1.012) 8.500 2.380 ( 0.000 0.832 8.084) 8.127 2.617 ( 0.000 0.233 -3.015) 3.024 3.746 ( 0.000 10.452 3.359) 10.978 3.946 ( 0.000 15.053 -5.472) 16.017 4.180 ( 0.000 3.402 12.315) 12.777 4.576 ( 0.000 4.183 -8.238) 9.239 4.870 ( 0.000 0.359 12.228) 12.233 5.229 ( -0.000 -2.270 16.599) 16.754 5.230 ( 0.000 -0.896 -2.404) 2.566 5.650 ( 0.000 4.740 0.256) 4.747 6.285 ( 0.000 4.829 12.822) 13.701 6.787 ( 0.000 2.541 -7.599) 8.012 7.078 ( 0.000 4.336 20.712) 21.161 8.076 ( 0.000 0.599 -24.055) 24.063 ======================= Grid point 342 (111/150) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 -5.090 9.117) 10.442 0.845 ( 0.000 2.962 8.211) 8.729 1.010 ( 0.000 -4.114 0.065) 4.115 1.023 ( 0.000 -5.399 -5.043) 7.388 1.277 ( 0.000 -7.066 1.398) 7.203 1.310 ( 0.000 -0.017 5.910) 5.910 1.402 ( 0.000 3.248 2.529) 4.117 1.416 ( 0.000 -8.052 -4.713) 9.330 2.102 ( 0.000 7.083 7.826) 10.555 2.277 ( 0.000 7.127 -1.076) 7.208 2.314 ( 0.000 1.242 6.561) 6.678 2.528 ( 0.000 0.698 -4.285) 4.341 3.974 ( 0.000 11.309 3.372) 11.801 4.215 ( 0.000 16.827 -6.299) 17.967 4.256 ( 0.000 4.087 10.980) 11.716 4.707 ( 0.000 1.399 -9.465) 9.568 4.845 ( 0.000 2.748 12.449) 12.749 5.138 ( 0.000 -0.921 16.134) 16.160 5.234 ( 0.000 -0.836 -4.525) 4.602 5.595 ( 0.000 0.583 -7.066) 7.090 6.353 ( 0.000 9.630 13.320) 16.437 6.400 ( 0.000 8.740 14.020) 16.521 6.715 ( 0.000 11.380 -2.986) 11.765 6.975 ( 0.000 13.945 -12.338) 18.620 ======================= Grid point 343 (112/150) ======================= q-point: ( 0.12 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -0.687 -4.500 9.089) 10.165 0.866 ( 1.563 2.053 7.094) 7.549 0.997 ( -0.978 -4.558 -1.395) 4.866 1.027 ( 0.131 -5.344 -3.377) 6.323 1.268 ( -0.822 -6.845 1.580) 7.073 1.294 ( -1.266 0.138 4.885) 5.049 1.365 ( -2.388 1.525 1.699) 3.304 1.431 ( 0.648 -6.514 -3.149) 7.264 2.112 ( 0.890 7.166 7.802) 10.630 2.285 ( 0.851 6.722 -0.219) 6.779 2.333 ( 1.639 1.888 5.975) 6.477 2.544 ( 1.421 0.902 -3.829) 4.183 3.978 ( 0.455 11.554 3.744) 12.154 4.218 ( 0.513 15.029 -3.078) 15.350 4.271 ( 1.093 6.471 8.078) 10.408 4.703 ( -0.419 1.451 -8.084) 8.224 4.838 ( -0.361 3.916 11.276) 11.942 5.114 ( -1.025 0.242 11.949) 11.995 5.246 ( 0.334 -1.739 0.868) 1.972 5.599 ( 0.980 1.216 -5.978) 6.179 6.429 ( 6.704 7.657 9.333) 13.809 6.536 ( 11.217 9.420 14.734) 20.776 6.676 ( -2.584 13.843 -0.439) 14.089 7.177 ( 17.246 8.170 -14.002) 23.669 ======================= Grid point 344 (113/150) ======================= q-point: ( 0.25 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.367 -4.117 8.400) 9.362 0.892 ( 0.632 0.880 5.246) 5.357 0.974 ( -1.064 -4.433 -1.387) 4.765 1.025 ( -0.338 -5.811 -3.047) 6.570 1.245 ( -1.193 -5.270 1.709) 5.668 1.270 ( -0.877 -0.104 3.541) 3.649 1.320 ( -1.843 1.184 2.602) 3.401 1.438 ( 0.005 -7.792 -3.420) 8.509 2.139 ( 1.671 7.378 7.925) 10.956 2.314 ( 1.899 6.782 0.284) 7.049 2.371 ( 1.787 2.325 6.029) 6.704 2.581 ( 1.951 1.167 -3.092) 3.838 3.991 ( 0.658 12.306 4.610) 13.158 4.239 ( 1.283 12.804 0.851) 12.897 4.291 ( 0.754 9.834 4.477) 10.832 4.691 ( -0.729 2.196 -6.368) 6.775 4.845 ( 1.208 4.621 10.114) 11.186 5.117 ( 1.222 0.891 10.457) 10.566 5.246 ( -0.134 -2.148 4.513) 5.000 5.642 ( 2.845 1.613 -5.739) 6.606 6.539 ( -0.917 10.965 5.884) 12.478 6.652 ( 6.472 10.142 2.134) 12.219 6.830 ( 13.816 7.707 17.021) 23.237 7.590 ( 20.161 2.361 -17.312) 26.678 ======================= Grid point 345 (114/150) ======================= q-point: ( 0.38 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 1.702 -4.498 7.309) 8.749 0.887 ( -1.009 -0.696 3.468) 3.678 0.958 ( -0.398 -3.149 -0.851) 3.286 1.016 ( -0.409 -6.112 -3.652) 7.131 1.228 ( -0.175 -2.703 2.531) 3.707 1.259 ( -0.241 -0.739 2.725) 2.834 1.284 ( -1.750 -0.269 2.786) 3.301 1.434 ( -0.327 -8.839 -3.931) 9.680 2.175 ( 1.573 7.454 8.047) 11.081 2.356 ( 1.812 7.143 -0.011) 7.370 2.400 ( 0.879 2.309 6.819) 7.253 2.617 ( 1.364 1.241 -2.683) 3.255 4.002 ( 0.372 13.140 5.443) 14.227 4.264 ( 1.058 9.396 6.388) 11.411 4.301 ( 0.148 14.086 -1.113) 14.131 4.675 ( -0.720 3.444 -6.375) 7.282 4.882 ( 1.885 3.800 10.332) 11.169 5.154 ( 2.061 0.163 12.560) 12.729 5.237 ( -0.848 -1.538 4.698) 5.016 5.701 ( 2.443 1.830 -6.169) 6.883 6.484 ( -2.432 12.691 11.106) 17.039 6.811 ( 6.382 7.478 -3.299) 10.369 7.079 ( 9.046 5.466 19.251) 21.961 7.942 ( 12.437 -0.438 -19.406) 23.054 ======================= Grid point 346 (115/150) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 -5.343 7.100) 8.886 0.869 ( 0.000 -1.022 2.425) 2.631 0.955 ( 0.000 -2.373 -0.663) 2.464 1.011 ( 0.000 -6.214 -4.197) 7.499 1.236 ( -0.000 2.285 3.234) 3.960 1.249 ( 0.000 -6.412 3.573) 7.341 1.263 ( 0.000 0.664 1.653) 1.781 1.429 ( 0.000 -9.239 -4.216) 10.156 2.193 ( 0.000 7.429 8.051) 10.955 2.378 ( 0.000 7.776 -1.131) 7.858 2.408 ( 0.000 1.775 8.138) 8.330 2.632 ( 0.000 1.236 -2.580) 2.861 4.006 ( 0.000 13.487 5.792) 14.678 4.277 ( 0.000 5.761 12.464) 13.731 4.301 ( 0.000 18.001 -7.314) 19.430 4.666 ( 0.000 4.031 -6.458) 7.613 4.905 ( 0.000 3.312 10.314) 10.833 5.186 ( -0.000 -1.883 20.566) 20.652 5.218 ( 0.000 0.374 -2.089) 2.122 5.728 ( 0.000 2.006 -6.185) 6.502 6.458 ( 0.000 12.292 13.158) 18.006 6.881 ( 0.000 7.220 -5.449) 9.046 7.177 ( 0.000 4.629 19.977) 20.506 8.075 ( 0.000 -1.220 -20.038) 20.075 ======================= Grid point 351 (116/150) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 -2.665 6.496) 7.021 0.882 ( 0.000 -7.006 1.658) 7.199 0.891 ( 0.000 -0.251 3.252) 3.262 0.899 ( 0.000 -6.133 -5.591) 8.299 1.142 ( 0.000 -4.960 2.383) 5.503 1.290 ( 0.000 -2.090 6.917) 7.226 1.343 ( 0.000 0.642 -5.084) 5.125 1.450 ( 0.000 1.091 0.171) 1.105 2.232 ( 0.000 5.428 7.902) 9.586 2.339 ( 0.000 1.082 6.990) 7.073 2.405 ( 0.000 5.375 -0.939) 5.456 2.540 ( 0.000 0.343 -3.177) 3.195 4.169 ( 0.000 7.776 5.725) 9.656 4.334 ( 0.000 2.868 9.912) 10.319 4.509 ( 0.000 11.293 -8.581) 14.184 4.702 ( 0.000 -0.550 -2.223) 2.290 4.946 ( 0.000 5.444 6.595) 8.552 5.117 ( 0.000 -1.193 19.090) 19.128 5.255 ( 0.000 3.344 -3.477) 4.824 5.578 ( 0.000 -2.418 -5.506) 6.013 6.565 ( 0.000 10.181 13.718) 17.083 6.594 ( 0.000 9.326 16.588) 19.030 6.951 ( 0.000 11.549 -3.631) 12.106 7.212 ( 0.000 8.152 -10.801) 13.533 ======================= Grid point 352 (117/150) ======================= q-point: ( 0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -0.269 -2.510 6.278) 6.767 0.871 ( -0.924 -6.868 -0.244) 6.934 0.891 ( -0.121 -2.718 0.179) 2.727 0.904 ( 0.246 -4.691 -1.390) 4.899 1.141 ( -0.019 -4.376 2.505) 5.042 1.282 ( -0.766 -1.738 5.804) 6.107 1.331 ( -1.003 0.088 -4.348) 4.463 1.427 ( -1.982 0.928 0.185) 2.197 2.243 ( 1.038 5.508 7.988) 9.758 2.352 ( 1.240 1.289 7.188) 7.407 2.424 ( 1.646 5.362 -0.811) 5.667 2.560 ( 1.731 0.491 -2.861) 3.380 4.180 ( 1.000 8.055 6.048) 10.122 4.345 ( 0.878 3.161 9.992) 10.517 4.527 ( 1.626 11.469 -8.647) 14.455 4.711 ( 0.763 0.367 -1.582) 1.794 4.945 ( -0.086 5.063 6.212) 8.014 5.108 ( -0.271 -0.939 18.378) 18.404 5.258 ( 0.102 3.473 -1.738) 3.885 5.592 ( 1.454 -2.095 -5.336) 5.914 6.616 ( 5.617 9.940 12.203) 16.711 6.726 ( 10.121 8.267 14.982) 19.880 6.954 ( -0.372 13.056 -2.411) 13.282 7.316 ( 10.346 4.502 -10.783) 15.607 ======================= Grid point 353 (118/150) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.381 -2.416 5.506) 6.025 0.848 ( -1.230 -6.265 0.207) 6.388 0.885 ( -0.376 -5.105 -3.381) 6.134 0.906 ( -0.057 -3.989 0.155) 3.992 1.142 ( 0.140 -3.334 2.498) 4.168 1.261 ( -1.083 -1.291 3.957) 4.301 1.307 ( -1.148 -0.920 -3.045) 3.382 1.379 ( -2.473 0.218 -0.061) 2.483 2.273 ( 1.791 5.648 8.248) 10.156 2.388 ( 1.992 1.492 7.693) 8.086 2.465 ( 2.089 5.507 -0.774) 5.940 2.603 ( 2.162 0.736 -2.355) 3.280 4.207 ( 1.450 8.619 6.625) 10.967 4.365 ( 0.932 3.684 10.289) 10.969 4.569 ( 2.100 11.883 -8.981) 15.043 4.729 ( 0.783 2.238 -0.658) 2.460 4.947 ( 0.367 3.946 5.967) 7.163 5.117 ( 0.962 -1.324 19.340) 19.409 5.262 ( 0.416 4.472 -1.088) 4.621 5.637 ( 2.687 -2.160 -5.704) 6.665 6.744 ( 4.365 9.779 7.923) 13.321 6.933 ( 5.376 13.352 5.431) 15.384 6.976 ( 7.671 8.095 10.798) 15.523 7.604 ( 15.531 -1.622 -12.409) 19.945 ======================= Grid point 354 (119/150) ======================= q-point: ( 0.38 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 1.059 -2.769 4.457) 5.353 0.820 ( -1.356 -5.355 1.372) 5.692 0.879 ( -0.143 -6.045 -5.130) 7.930 0.902 ( -0.246 -4.017 -0.931) 4.131 1.150 ( 0.645 -2.611 2.338) 3.564 1.241 ( -0.765 -1.475 3.170) 3.579 1.289 ( -0.545 -1.306 -2.269) 2.674 1.327 ( -2.350 -0.702 -0.518) 2.507 2.310 ( 1.520 5.639 8.391) 10.223 2.426 ( 1.473 1.425 8.191) 8.444 2.503 ( 1.391 5.782 -0.970) 6.026 2.642 ( 1.421 0.874 -2.084) 2.670 4.233 ( 0.923 9.086 7.035) 11.528 4.380 ( 0.501 3.995 10.602) 11.341 4.605 ( 1.255 12.298 -9.351) 15.500 4.741 ( 0.408 3.779 -0.905) 3.907 4.960 ( 0.776 2.660 6.642) 7.197 5.137 ( 0.795 -2.113 21.484) 21.603 5.273 ( 0.547 5.648 -1.724) 5.931 5.692 ( 2.231 -2.733 -6.647) 7.526 6.762 ( -1.045 13.286 9.700) 16.483 7.043 ( 5.364 15.432 -1.843) 16.441 7.160 ( 6.987 1.880 17.798) 19.213 7.889 ( 10.443 -5.374 -14.431) 18.606 ======================= Grid point 355 (120/150) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 -3.166 3.941) 5.055 0.803 ( 0.000 -4.818 1.718) 5.116 0.878 ( -0.000 -6.464 -5.385) 8.413 0.899 ( 0.000 -3.828 -1.812) 4.236 1.160 ( 0.000 -2.503 2.215) 3.342 1.233 ( 0.000 -1.583 2.951) 3.349 1.289 ( 0.000 0.946 0.760) 1.213 1.293 ( -0.000 -3.347 -3.343) 4.731 2.327 ( 0.000 5.582 8.388) 10.076 2.442 ( 0.000 1.333 8.411) 8.516 2.518 ( 0.000 5.930 -1.114) 6.033 2.657 ( 0.000 0.909 -2.023) 2.218 4.243 ( 0.000 9.266 7.184) 11.725 4.385 ( 0.000 4.069 10.709) 11.456 4.618 ( 0.000 12.467 -9.493) 15.670 4.745 ( 0.000 4.389 -1.315) 4.582 4.970 ( 0.000 2.015 7.098) 7.379 5.146 ( 0.000 -2.434 22.567) 22.698 5.280 ( 0.000 6.163 -2.035) 6.490 5.717 ( 0.000 -3.041 -7.125) 7.747 6.747 ( 0.000 14.697 11.534) 18.682 7.104 ( 0.000 15.029 -3.698) 15.477 7.236 ( 0.000 0.553 18.668) 18.676 8.002 ( 0.000 -6.547 -15.221) 16.569 ======================= Grid point 360 (121/150) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 2.876 2.174) 3.605 0.750 ( 0.000 -5.766 0.188) 5.769 0.803 ( 0.000 -2.645 -4.884) 5.554 0.819 ( 0.000 -4.328 -2.929) 5.226 1.142 ( 0.000 3.608 7.416) 8.247 1.227 ( 0.000 -4.002 7.583) 8.574 1.389 ( 0.000 3.018 -3.995) 5.007 1.442 ( 0.000 -1.784 -2.208) 2.838 2.316 ( 0.000 2.847 7.756) 8.262 2.348 ( 0.000 -0.406 7.446) 7.457 2.493 ( 0.000 3.199 -1.255) 3.436 2.535 ( 0.000 -1.031 -2.054) 2.298 4.292 ( 0.000 4.465 7.511) 8.738 4.352 ( 0.000 -1.233 8.590) 8.678 4.664 ( 0.000 4.131 -7.925) 8.937 4.700 ( 0.000 -0.187 -3.617) 3.622 5.035 ( 0.000 3.304 10.904) 11.394 5.087 ( 0.000 -1.903 17.348) 17.452 5.365 ( 0.000 6.734 -3.603) 7.637 5.496 ( 0.000 -5.597 -4.285) 7.049 6.723 ( 0.000 4.590 14.653) 15.355 6.734 ( 0.000 3.586 16.245) 16.636 7.166 ( 0.000 8.916 -4.898) 10.173 7.280 ( 0.000 -1.528 -7.670) 7.820 ======================= Grid point 361 (122/150) ======================= q-point: ( 0.12 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.181 2.902 1.986) 3.521 0.746 ( -0.363 -5.502 0.070) 5.514 0.795 ( -0.585 -2.755 -4.762) 5.532 0.814 ( -0.430 -4.534 -2.897) 5.398 1.144 ( 0.106 3.323 6.663) 7.447 1.223 ( -0.416 -3.759 6.770) 7.754 1.371 ( -1.632 2.746 -3.711) 4.896 1.419 ( -2.006 -1.636 -2.054) 3.304 2.329 ( 1.196 2.939 8.003) 8.609 2.363 ( 1.322 -0.424 7.818) 7.940 2.513 ( 1.777 3.282 -1.261) 3.939 2.556 ( 1.854 -1.034 -1.918) 2.861 4.307 ( 1.293 4.534 7.587) 8.933 4.365 ( 1.197 -1.129 8.580) 8.737 4.688 ( 2.148 4.450 -8.544) 9.870 4.724 ( 2.117 0.230 -3.906) 4.449 5.023 ( -1.023 2.913 11.733) 12.133 5.075 ( -0.787 -2.219 18.352) 18.503 5.376 ( 1.024 7.192 -3.452) 8.043 5.512 ( 1.529 -5.631 -4.419) 7.319 6.788 ( 6.106 5.974 13.538) 16.008 6.833 ( 7.940 1.732 14.399) 16.535 7.192 ( 2.294 9.918 -4.117) 10.981 7.331 ( 5.409 -3.259 -7.110) 9.509 ======================= Grid point 362 (123/150) ======================= q-point: ( 0.25 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.142 2.721 1.435) 3.080 0.736 ( -0.511 -4.792 -0.138) 4.821 0.783 ( -0.491 -2.881 -4.702) 5.537 0.805 ( -0.421 -4.799 -3.069) 5.712 1.145 ( -0.021 2.636 5.182) 5.814 1.210 ( -0.735 -3.269 5.216) 6.200 1.330 ( -2.080 2.121 -3.215) 4.378 1.369 ( -2.611 -1.380 -1.839) 3.479 2.363 ( 1.880 3.102 8.446) 9.192 2.399 ( 1.982 -0.507 8.392) 8.638 2.557 ( 2.256 3.418 -1.247) 4.281 2.602 ( 2.288 -1.006 -1.686) 3.015 4.339 ( 1.644 4.510 7.691) 9.067 4.394 ( 1.342 -0.799 8.545) 8.686 4.740 ( 2.576 5.021 -9.922) 11.414 4.775 ( 2.486 1.277 -4.773) 5.531 5.003 ( -0.683 2.478 13.526) 13.768 5.065 ( -0.023 -3.338 20.427) 20.698 5.403 ( 1.482 8.127 -3.501) 8.973 5.553 ( 2.165 -6.051 -4.813) 8.029 6.924 ( 5.510 7.104 11.257) 14.407 7.008 ( 7.829 -0.879 14.010) 16.073 7.268 ( 5.390 14.364 -3.236) 15.679 7.504 ( 10.388 -8.425 -7.568) 15.368 ======================= Grid point 363 (124/150) ======================= q-point: ( 0.38 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.495 2.142 0.709) 2.310 0.725 ( -0.521 -3.733 -0.296) 3.781 0.776 ( -0.208 -2.943 -4.821) 5.652 0.797 ( -0.253 -4.909 -3.501) 6.035 1.147 ( 0.271 1.786 3.826) 4.231 1.196 ( -0.475 -2.654 3.879) 4.724 1.291 ( -1.456 1.238 -2.711) 3.317 1.317 ( -2.162 -0.972 -1.520) 2.816 2.400 ( 1.452 3.120 8.632) 9.293 2.436 ( 1.432 -0.546 8.624) 8.759 2.598 ( 1.492 3.478 -1.235) 3.981 2.643 ( 1.481 -0.960 -1.563) 2.357 4.368 ( 0.992 4.343 7.743) 8.933 4.416 ( 0.738 -0.424 8.525) 8.567 4.784 ( 1.443 5.358 -10.897) 12.229 4.817 ( 1.432 2.189 -6.131) 6.666 4.997 ( 0.009 2.221 15.325) 15.485 5.071 ( 0.392 -4.191 22.076) 22.473 5.432 ( 1.103 8.755 -3.653) 9.551 5.594 ( 1.612 -6.719 -5.386) 8.761 6.996 ( 1.798 9.582 12.217) 15.630 7.138 ( 4.446 -4.097 15.541) 16.676 7.396 ( 5.643 17.616 -4.712) 19.088 7.708 ( 7.929 -12.450 -9.398) 17.498 ======================= Grid point 364 (125/150) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 1.705 0.318) 1.734 0.718 ( 0.000 -3.059 -0.328) 3.076 0.774 ( 0.000 -2.979 -4.895) 5.730 0.795 ( 0.000 -4.957 -3.748) 6.215 1.151 ( 0.000 1.296 3.189) 3.442 1.191 ( 0.000 -2.255 3.290) 3.988 1.276 ( 0.000 0.606 -2.466) 2.539 1.291 ( 0.000 -0.570 -1.197) 1.326 2.416 ( 0.000 3.081 8.632) 9.166 2.452 ( 0.000 -0.542 8.644) 8.661 2.614 ( 0.000 3.486 -1.236) 3.699 2.659 ( 0.000 -0.938 -1.539) 1.803 4.378 ( 0.000 4.256 7.760) 8.850 4.424 ( 0.000 -0.269 8.522) 8.526 4.799 ( 0.000 5.426 -11.132) 12.384 4.832 ( 0.000 2.484 -6.864) 7.299 4.998 ( 0.000 2.127 16.175) 16.314 5.076 ( 0.000 -4.402 22.601) 23.026 5.444 ( 0.000 8.981 -3.698) 9.713 5.612 ( 0.000 -7.065 -5.671) 9.060 7.013 ( 0.000 11.101 13.266) 17.298 7.185 ( 0.000 -5.594 16.395) 17.324 7.460 ( 0.000 18.423 -5.806) 19.316 7.796 ( 0.000 -13.754 -10.301) 17.184 ======================= Grid point 405 (126/150) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 0.000 -6.895) 6.895 0.946 ( 0.000 0.000 6.895) 6.895 1.001 ( 0.000 0.000 -6.823) 6.823 1.001 ( 0.000 0.000 6.823) 6.823 1.371 ( 0.000 0.000 -0.983) 0.983 1.371 ( 0.000 0.000 0.983) 0.983 1.649 ( 0.000 0.000 -1.960) 1.960 1.649 ( 0.000 0.000 1.960) 1.960 1.970 ( 0.000 0.000 -1.118) 1.118 1.970 ( 0.000 0.000 1.118) 1.118 2.404 ( 0.000 0.000 -5.332) 5.332 2.404 ( 0.000 0.000 5.332) 5.332 3.659 ( 0.000 0.000 -2.815) 2.815 3.659 ( 0.000 0.000 2.815) 2.815 4.400 ( 0.000 0.000 -11.431) 11.431 4.400 ( 0.000 0.000 11.431) 11.431 5.103 ( 0.000 0.000 -10.938) 10.938 5.103 ( 0.000 0.000 10.938) 10.938 5.353 ( 0.000 0.000 -9.881) 9.881 5.353 ( 0.000 0.000 9.881) 9.881 6.347 ( 0.000 0.000 -5.897) 5.897 6.347 ( 0.000 0.000 5.897) 5.897 6.402 ( 0.000 0.000 -9.243) 9.243 6.402 ( 0.000 0.000 9.243) 9.243 ======================= Grid point 407 (127/150) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.306 0.000 -6.053) 6.061 0.943 ( -0.306 0.000 6.053) 6.061 1.016 ( 1.291 0.000 -6.325) 6.455 1.016 ( 1.291 0.000 6.325) 6.455 1.334 ( -2.958 0.000 -0.641) 3.026 1.334 ( -2.958 0.000 0.641) 3.026 1.652 ( 0.244 0.000 -2.268) 2.281 1.652 ( 0.244 0.000 2.268) 2.281 1.975 ( 0.545 0.000 -0.413) 0.684 1.975 ( 0.545 0.000 0.413) 0.684 2.422 ( 1.630 0.000 -5.378) 5.620 2.422 ( 1.630 0.000 5.378) 5.620 3.664 ( 0.462 0.000 -2.903) 2.939 3.664 ( 0.462 0.000 2.903) 2.939 4.398 ( -0.257 0.000 -11.276) 11.278 4.398 ( -0.257 0.000 11.276) 11.278 5.043 ( -3.310 0.000 -8.282) 8.919 5.043 ( -3.310 0.000 8.282) 8.919 5.398 ( 2.878 0.000 -5.689) 6.375 5.398 ( 2.878 0.000 5.689) 6.375 6.350 ( 2.294 0.000 -0.254) 2.308 6.350 ( 2.294 0.000 0.254) 2.308 6.632 ( 17.970 0.000 -16.225) 24.211 6.632 ( 17.970 0.000 16.225) 24.211 ======================= Grid point 409 (128/150) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.454 0.000 -5.480) 5.499 0.934 ( -0.454 0.000 5.480) 5.499 1.047 ( 1.577 0.000 -6.529) 6.717 1.047 ( 1.577 0.000 6.529) 6.717 1.269 ( -3.016 0.000 -0.143) 3.020 1.269 ( -3.016 0.000 0.143) 3.020 1.655 ( -0.101 0.000 -3.250) 3.252 1.655 ( -0.101 0.000 3.250) 3.252 1.997 ( 1.636 0.000 -1.198) 2.028 1.997 ( 1.636 0.000 1.198) 2.028 2.464 ( 2.177 0.000 -5.664) 6.068 2.464 ( 2.177 0.000 5.664) 6.068 3.677 ( 0.635 0.000 -3.237) 3.299 3.677 ( 0.635 0.000 3.237) 3.299 4.387 ( -0.793 0.000 -10.737) 10.766 4.387 ( -0.793 0.000 10.737) 10.766 5.020 ( 1.148 0.000 -8.264) 8.344 5.020 ( 1.148 0.000 8.264) 8.344 5.452 ( 2.337 0.000 -5.445) 5.925 5.452 ( 2.337 0.000 5.445) 5.925 6.422 ( 4.015 0.000 -6.697) 7.809 6.422 ( 4.015 0.000 6.697) 7.809 7.050 ( 20.107 0.000 -22.927) 30.495 7.050 ( 20.107 0.000 22.927) 30.495 ======================= Grid point 411 (129/150) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 0.123 0.000 -4.362) 4.363 0.930 ( 0.123 0.000 4.362) 4.363 1.077 ( 1.105 0.000 -6.886) 6.974 1.077 ( 1.105 0.000 6.886) 6.974 1.214 ( -2.189 0.000 -0.731) 2.308 1.214 ( -2.189 0.000 0.731) 2.308 1.648 ( -0.441 0.000 -4.293) 4.316 1.648 ( -0.441 0.000 4.293) 4.316 2.037 ( 1.826 0.000 -2.403) 3.018 2.037 ( 1.826 0.000 2.403) 3.018 2.504 ( 1.466 0.000 -6.159) 6.331 2.504 ( 1.466 0.000 6.159) 6.331 3.688 ( 0.402 0.000 -3.630) 3.652 3.688 ( 0.402 0.000 3.630) 3.652 4.368 ( -0.836 0.000 -9.951) 9.986 4.368 ( -0.836 0.000 9.951) 9.986 5.067 ( 2.593 0.000 -9.619) 9.963 5.067 ( 2.593 0.000 9.619) 9.963 5.493 ( 1.478 0.000 -8.486) 8.613 5.493 ( 1.478 0.000 8.486) 8.613 6.498 ( 2.883 0.000 -12.442) 12.771 6.498 ( 2.883 0.000 12.442) 12.771 7.399 ( 12.307 0.000 -26.563) 29.276 7.399 ( 12.307 0.000 26.563) 29.276 ======================= Grid point 413 (130/150) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 -3.445) 3.445 0.933 ( 0.000 0.000 3.445) 3.445 1.089 ( 0.000 0.000 -6.992) 6.992 1.089 ( 0.000 0.000 6.992) 6.992 1.189 ( 0.000 0.000 -1.401) 1.401 1.189 ( 0.000 0.000 1.401) 1.401 1.642 ( 0.000 0.000 -4.657) 4.657 1.642 ( 0.000 0.000 4.657) 4.657 2.058 ( 0.000 0.000 -2.742) 2.742 2.058 ( 0.000 0.000 2.742) 2.742 2.520 ( 0.000 0.000 -6.420) 6.420 2.520 ( 0.000 0.000 6.420) 6.420 3.692 ( 0.000 0.000 -3.793) 3.793 3.692 ( 0.000 0.000 3.793) 3.793 4.358 ( 0.000 0.000 -9.544) 9.544 4.358 ( 0.000 0.000 9.544) 9.544 5.099 ( 0.000 0.000 -10.520) 10.520 5.099 ( 0.000 0.000 10.520) 10.520 5.509 ( 0.000 0.000 -10.322) 10.322 5.509 ( 0.000 0.000 10.322) 10.322 6.529 ( 0.000 0.000 -14.624) 14.624 6.529 ( 0.000 0.000 14.624) 14.624 7.531 ( 0.000 0.000 -27.663) 27.663 7.531 ( 0.000 0.000 27.663) 27.663 ======================= Grid point 423 (131/150) ======================= q-point: ( 0.00 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 0.887 -6.461) 6.522 0.956 ( 0.000 0.887 6.461) 6.522 0.985 ( 0.000 -2.211 -6.995) 7.337 0.985 ( 0.000 -2.211 6.995) 7.337 1.375 ( 0.000 0.776 -1.253) 1.474 1.375 ( 0.000 0.776 1.253) 1.474 1.527 ( 0.000 -9.520 -4.006) 10.329 1.527 ( 0.000 -9.520 4.006) 10.329 2.070 ( 0.000 7.513 -3.976) 8.500 2.070 ( 0.000 7.513 3.976) 8.500 2.411 ( 0.000 0.685 -5.492) 5.534 2.411 ( 0.000 0.685 5.492) 5.534 3.796 ( 0.000 12.172 -3.988) 12.808 3.796 ( 0.000 12.172 3.988) 12.809 4.423 ( 0.000 2.281 -11.836) 12.054 4.423 ( 0.000 2.281 11.836) 12.054 5.091 ( 0.000 -0.953 -10.974) 11.015 5.091 ( 0.000 -0.953 10.974) 11.015 5.376 ( 0.000 1.992 -10.615) 10.800 5.376 ( 0.000 1.992 10.615) 10.800 6.414 ( 0.000 6.367 -7.796) 10.066 6.414 ( 0.000 6.367 7.796) 10.066 6.481 ( 0.000 7.704 -11.358) 13.725 6.481 ( 0.000 7.704 11.358) 13.725 ======================= Grid point 425 (132/150) ======================= q-point: ( 0.12 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -0.741 -0.206 -5.914) 5.964 0.945 ( -0.741 -0.206 5.914) 5.964 1.002 ( 1.205 -1.611 -5.851) 6.187 1.002 ( 1.205 -1.611 5.851) 6.187 1.342 ( -2.641 0.902 -0.952) 2.949 1.342 ( -2.641 0.902 0.952) 2.949 1.531 ( 0.279 -9.305 -4.350) 10.276 1.531 ( 0.279 -9.305 4.350) 10.276 2.077 ( 0.714 7.648 -3.994) 8.658 2.077 ( 0.714 7.648 3.994) 8.658 2.429 ( 1.628 0.720 -5.502) 5.783 2.429 ( 1.628 0.720 5.502) 5.783 3.802 ( 0.563 12.293 -4.115) 12.975 3.802 ( 0.563 12.293 4.115) 12.975 4.424 ( -0.017 2.521 -11.634) 11.904 4.424 ( -0.017 2.521 11.634) 11.904 5.047 ( -2.517 0.407 -9.390) 9.730 5.047 ( -2.517 0.407 9.390) 9.730 5.409 ( 2.313 1.054 -8.245) 8.628 5.409 ( 2.313 1.054 8.245) 8.628 6.413 ( 1.801 6.129 -2.861) 6.999 6.413 ( 1.801 6.129 2.861) 6.999 6.699 ( 17.121 6.373 -16.554) 24.653 6.699 ( 17.121 6.373 16.554) 24.653 ======================= Grid point 427 (133/150) ======================= q-point: ( 0.25 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.555 -0.692 -5.747) 5.815 0.930 ( -0.555 -0.692 5.747) 5.815 1.025 ( 0.831 -2.264 -5.745) 6.231 1.025 ( 0.831 -2.264 5.745) 6.231 1.286 ( -2.480 1.424 -0.464) 2.897 1.286 ( -2.480 1.424 0.464) 2.897 1.535 ( 0.018 -9.161 -4.937) 10.406 1.535 ( 0.018 -9.161 4.937) 10.406 2.101 ( 1.637 7.885 -4.143) 9.056 2.101 ( 1.637 7.885 4.143) 9.056 2.471 ( 2.122 0.719 -5.664) 6.091 2.471 ( 2.122 0.719 5.664) 6.091 3.817 ( 0.780 12.604 -4.573) 13.430 3.817 ( 0.780 12.604 4.573) 13.430 4.419 ( -0.488 3.063 -11.030) 11.457 4.419 ( -0.488 3.063 11.030) 11.457 5.030 ( 0.958 0.942 -9.111) 9.210 5.030 ( 0.958 0.942 9.111) 9.210 5.457 ( 2.278 0.560 -8.225) 8.553 5.457 ( 2.278 0.560 8.225) 8.553 6.474 ( 3.534 5.195 -5.349) 8.252 6.474 ( 3.534 5.195 5.349) 8.252 7.100 ( 19.357 4.583 -22.208) 29.815 7.100 ( 19.357 4.583 22.208) 29.815 ======================= Grid point 429 (134/150) ======================= q-point: ( 0.38 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.269 -0.504 -4.434) 4.470 0.927 ( 0.269 -0.504 4.434) 4.470 1.033 ( -0.102 -3.863 -6.013) 7.148 1.033 ( -0.102 -3.863 6.013) 7.148 1.245 ( -1.339 2.345 -0.927) 2.855 1.245 ( -1.339 2.345 0.927) 2.855 1.531 ( -0.284 -9.126 -5.311) 10.563 1.531 ( -0.284 -9.126 5.311) 10.563 2.139 ( 1.638 7.860 -4.246) 9.083 2.139 ( 1.638 7.860 4.246) 9.083 2.509 ( 1.404 0.645 -6.001) 6.197 2.509 ( 1.404 0.645 6.001) 6.197 3.831 ( 0.484 12.888 -5.119) 13.876 3.831 ( 0.484 12.888 5.119) 13.876 4.406 ( -0.631 3.568 -10.211) 10.834 4.406 ( -0.631 3.568 10.211) 10.834 5.069 ( 2.156 0.300 -9.622) 9.865 5.069 ( 2.156 0.300 9.622) 9.865 5.499 ( 1.577 0.582 -10.377) 10.512 5.499 ( 1.577 0.582 10.377) 10.512 6.541 ( 2.602 4.451 -11.426) 12.536 6.541 ( 2.602 4.451 11.426) 12.536 7.437 ( 11.951 3.424 -25.569) 28.431 7.437 ( 11.951 3.424 25.569) 28.431 ======================= Grid point 431 (135/150) ======================= q-point: (-0.50 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 -0.116 -3.166) 3.168 0.933 ( 0.000 -0.116 3.166) 3.168 1.028 ( 0.000 -4.955 -6.516) 8.186 1.028 ( 0.000 -4.955 6.516) 8.186 1.231 ( 0.000 2.881 -1.597) 3.294 1.231 ( 0.000 2.881 1.597) 3.294 1.527 ( 0.000 -9.123 -5.443) 10.624 1.527 ( 0.000 -9.123 5.443) 10.624 2.158 ( 0.000 7.769 -4.254) 8.857 2.158 ( 0.000 7.769 4.254) 8.857 2.524 ( 0.000 0.599 -6.191) 6.220 2.524 ( 0.000 0.599 6.191) 6.220 3.836 ( 0.000 12.988 -5.356) 14.049 3.836 ( 0.000 12.988 5.356) 14.049 4.399 ( 0.000 3.774 -9.797) 10.499 4.399 ( 0.000 3.774 9.797) 10.499 5.095 ( 0.000 -0.140 -10.035) 10.036 5.095 ( 0.000 -0.140 10.035) 10.036 5.516 ( 0.000 0.669 -11.741) 11.760 5.516 ( 0.000 0.669 11.741) 11.760 6.570 ( 0.000 4.176 -13.781) 14.400 6.570 ( 0.000 4.176 13.781) 14.400 7.565 ( 0.000 3.054 -26.630) 26.805 7.565 ( 0.000 3.054 26.630) 26.805 ======================= Grid point 441 (136/150) ======================= q-point: ( 0.00 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.000 -5.680 -7.196) 9.168 0.901 ( 0.000 -5.680 7.196) 9.168 0.972 ( 0.000 0.003 -4.253) 4.253 0.972 ( 0.000 0.003 4.253) 4.253 1.328 ( 0.000 -8.844 -3.781) 9.618 1.328 ( 0.000 -8.844 3.781) 9.618 1.401 ( 0.000 1.276 -2.651) 2.942 1.401 ( 0.000 1.276 2.651) 2.942 2.224 ( 0.000 7.243 -4.397) 8.473 2.224 ( 0.000 7.243 4.397) 8.473 2.432 ( 0.000 1.323 -5.413) 5.572 2.432 ( 0.000 1.323 5.413) 5.572 4.080 ( 0.000 14.083 -6.798) 15.638 4.080 ( 0.000 14.083 6.798) 15.638 4.485 ( 0.000 3.435 -11.832) 12.321 4.485 ( 0.000 3.435 11.832) 12.321 5.081 ( 0.000 0.566 -10.296) 10.311 5.081 ( 0.000 0.566 10.296) 10.311 5.414 ( 0.000 1.310 -11.459) 11.533 5.414 ( 0.000 1.310 11.459) 11.533 6.589 ( 0.000 10.397 -9.625) 14.168 6.589 ( 0.000 10.397 9.625) 14.168 6.695 ( 0.000 12.365 -15.239) 19.625 6.695 ( 0.000 12.365 15.239) 19.625 ======================= Grid point 443 (137/150) ======================= q-point: ( 0.12 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -0.789 -5.268 -7.108) 8.882 0.890 ( -0.789 -5.268 7.108) 8.882 0.978 ( 0.371 -0.886 -3.704) 3.826 0.978 ( 0.371 -0.886 3.704) 3.826 1.314 ( -1.227 -6.963 -2.925) 7.651 1.314 ( -1.227 -6.963 2.925) 7.651 1.391 ( -0.734 -0.446 -2.355) 2.507 1.391 ( -0.734 -0.446 2.355) 2.507 2.234 ( 0.962 7.378 -4.440) 8.665 2.234 ( 0.962 7.378 4.440) 8.665 2.452 ( 1.758 1.449 -5.431) 5.890 2.452 ( 1.758 1.449 5.431) 5.890 4.090 ( 0.927 14.319 -6.919) 15.930 4.090 ( 0.927 14.319 6.919) 15.930 4.492 ( 0.497 3.735 -11.568) 12.166 4.492 ( 0.497 3.735 11.568) 12.166 5.064 ( -1.049 1.574 -9.593) 9.778 5.064 ( -1.049 1.574 9.593) 9.778 5.432 ( 1.522 0.891 -10.894) 11.036 5.432 ( 1.522 0.891 10.894) 11.036 6.592 ( 1.213 11.075 -6.482) 12.890 6.592 ( 1.213 11.075 6.482) 12.890 6.868 ( 14.353 9.469 -16.626) 23.918 6.868 ( 14.353 9.469 16.626) 23.918 ======================= Grid point 445 (138/150) ======================= q-point: ( 0.25 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.332 -4.895 -6.881) 8.451 0.877 ( -0.332 -4.895 6.881) 8.451 0.977 ( -0.583 -2.222 -3.088) 3.849 0.977 ( -0.583 -2.222 3.088) 3.849 1.286 ( -1.151 -3.582 -1.871) 4.202 1.286 ( -1.151 -3.582 1.871) 4.202 1.375 ( -0.890 -3.693 -3.071) 4.885 1.375 ( -0.890 -3.693 3.071) 4.885 2.264 ( 1.828 7.651 -4.588) 9.106 2.264 ( 1.828 7.651 4.588) 9.106 2.495 ( 2.160 1.616 -5.524) 6.148 2.495 ( 2.160 1.616 5.524) 6.148 4.115 ( 1.301 14.899 -7.292) 16.639 4.115 ( 1.301 14.899 7.292) 16.639 4.500 ( 0.191 4.422 -10.921) 11.783 4.500 ( 0.191 4.422 10.921) 11.783 5.060 ( 0.805 2.267 -9.158) 9.469 5.060 ( 0.805 2.267 9.158) 9.469 5.471 ( 2.052 0.483 -11.478) 11.670 5.471 ( 2.052 0.483 11.478) 11.670 6.635 ( 2.625 10.626 -3.360) 11.449 6.635 ( 2.625 10.626 3.360) 11.449 7.213 ( 17.024 5.823 -20.184) 27.039 7.213 ( 17.024 5.823 20.184) 27.039 ======================= Grid point 447 (139/150) ======================= q-point: ( 0.38 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.881 -4.806 -6.066) 7.789 0.882 ( 0.881 -4.806 6.066) 7.789 0.953 ( -1.664 -3.181 -3.036) 4.701 0.953 ( -1.664 -3.181 3.036) 4.701 1.274 ( -0.048 -0.791 -1.293) 1.516 1.274 ( -0.048 -0.791 1.293) 1.516 1.353 ( -1.136 -6.427 -4.006) 7.658 1.353 ( -1.136 -6.427 4.006) 7.658 2.302 ( 1.592 7.737 -4.667) 9.175 2.302 ( 1.592 7.737 4.667) 9.175 2.534 ( 1.377 1.678 -5.711) 6.110 2.534 ( 1.377 1.678 5.711) 6.110 4.138 ( 0.818 15.464 -7.717) 17.302 4.138 ( 0.818 15.464 7.717) 17.302 4.499 ( -0.160 5.093 -10.210) 11.410 4.499 ( -0.160 5.093 10.210) 11.410 5.088 ( 1.459 1.861 -8.847) 9.157 5.088 ( 1.459 1.861 8.847) 9.157 5.511 ( 1.572 0.269 -12.965) 13.062 5.511 ( 1.572 0.269 12.965) 13.062 6.687 ( 2.037 10.052 -8.792) 13.509 6.687 ( 2.037 10.052 8.792) 13.509 7.514 ( 10.782 3.364 -23.026) 25.647 7.514 ( 10.782 3.364 23.026) 25.647 ======================= Grid point 449 (140/150) ======================= q-point: (-0.50 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 -6.767 -6.229) 9.198 0.906 ( -0.000 -6.767 6.229) 9.198 0.920 ( 0.000 -1.553 -2.495) 2.939 0.920 ( 0.000 -1.553 2.495) 2.939 1.276 ( 0.000 1.249 -0.669) 1.417 1.276 ( 0.000 1.249 0.669) 1.417 1.338 ( 0.000 -8.454 -4.861) 9.752 1.338 ( 0.000 -8.454 4.861) 9.752 2.320 ( 0.000 7.713 -4.673) 9.018 2.320 ( 0.000 7.713 4.673) 9.018 2.549 ( 0.000 1.685 -5.824) 6.063 2.549 ( 0.000 1.685 5.824) 6.063 4.146 ( 0.000 15.688 -7.907) 17.568 4.146 ( 0.000 15.688 7.907) 17.568 4.497 ( 0.000 5.374 -9.889) 11.255 4.497 ( 0.000 5.374 9.889) 11.255 5.105 ( 0.000 1.518 -8.671) 8.803 5.105 ( 0.000 1.518 8.671) 8.803 5.528 ( 0.000 0.196 -13.797) 13.798 5.528 ( 0.000 0.196 13.797) 13.798 6.710 ( 0.000 9.823 -11.349) 15.010 6.710 ( 0.000 9.823 11.349) 15.010 7.630 ( 0.000 2.535 -24.034) 24.168 7.630 ( 0.000 2.535 24.034) 24.168 ======================= Grid point 459 (141/150) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 -5.322 -6.319) 8.262 0.781 ( 0.000 -5.322 6.319) 8.262 0.910 ( 0.000 -6.422 -0.934) 6.490 0.910 ( 0.000 -6.422 0.934) 6.490 1.231 ( 0.000 0.026 -5.802) 5.802 1.231 ( 0.000 0.026 5.802) 5.802 1.407 ( 0.000 -0.953 -4.374) 4.476 1.407 ( 0.000 -0.953 4.374) 4.476 2.354 ( 0.000 5.368 -4.351) 6.910 2.354 ( 0.000 5.368 4.351) 6.910 2.459 ( 0.000 1.144 -5.052) 5.180 2.459 ( 0.000 1.144 5.052) 5.180 4.326 ( 0.000 9.764 -9.332) 13.506 4.326 ( 0.000 9.764 9.332) 13.506 4.542 ( 0.000 1.630 -10.499) 10.624 4.542 ( 0.000 1.630 10.499) 10.624 5.130 ( 0.000 4.366 -8.726) 9.757 5.130 ( 0.000 4.366 8.726) 9.757 5.417 ( 0.000 -1.259 -11.255) 11.326 5.417 ( 0.000 -1.259 11.255) 11.326 6.811 ( 0.000 10.773 -10.291) 14.898 6.811 ( 0.000 10.773 10.291) 14.898 6.932 ( 0.000 9.703 -16.576) 19.207 6.932 ( 0.000 9.703 16.576) 19.207 ======================= Grid point 461 (142/150) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.576 -5.257 -6.179) 8.133 0.774 ( -0.576 -5.257 6.179) 8.133 0.906 ( -0.366 -6.580 -1.123) 6.685 0.906 ( -0.366 -6.580 1.123) 6.685 1.227 ( -0.427 -0.130 -5.370) 5.388 1.227 ( -0.427 -0.130 5.370) 5.388 1.388 ( -1.623 -0.998 -3.933) 4.371 1.388 ( -1.623 -0.998 3.933) 4.371 2.367 ( 1.235 5.549 -4.413) 7.196 2.367 ( 1.235 5.549 4.413) 7.196 2.481 ( 1.909 1.181 -5.102) 5.574 2.481 ( 1.909 1.181 5.102) 5.574 4.340 ( 1.307 9.922 -9.413) 13.739 4.340 ( 1.307 9.922 9.413) 13.739 4.554 ( 1.002 1.869 -10.456) 10.669 4.554 ( 1.002 1.869 10.456) 10.669 5.128 ( -0.065 4.865 -8.421) 9.725 5.128 ( -0.065 4.865 8.421) 9.725 5.430 ( 1.160 -1.430 -11.402) 11.549 5.430 ( 1.160 -1.430 11.402) 11.549 6.833 ( 1.970 11.833 -8.824) 14.891 6.833 ( 1.970 11.833 8.824) 14.891 7.045 ( 10.184 7.003 -15.625) 19.922 7.045 ( 10.184 7.003 15.625) 19.922 ======================= Grid point 463 (143/150) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.262 -5.212 -5.873) 7.856 0.764 ( -0.262 -5.212 5.873) 7.856 0.892 ( -1.021 -6.548 -1.620) 6.822 0.892 ( -1.021 -6.548 1.620) 6.822 1.217 ( -0.384 -0.647 -4.492) 4.555 1.217 ( -0.384 -0.647 4.492) 4.555 1.348 ( -2.124 -1.228 -3.067) 3.927 1.348 ( -2.124 -1.228 3.067) 3.927 2.402 ( 2.017 5.824 -4.627) 7.707 2.402 ( 2.017 5.824 4.627) 7.707 2.527 ( 2.267 1.250 -5.248) 5.852 2.527 ( 2.267 1.250 5.248) 5.852 4.375 ( 1.793 10.218 -9.655) 14.172 4.375 ( 1.793 10.218 9.655) 14.172 4.575 ( 0.885 2.451 -10.341) 10.665 4.575 ( 0.885 2.451 10.341) 10.665 5.136 ( 0.877 5.341 -8.589) 10.152 5.136 ( 0.877 5.341 8.589) 10.152 5.461 ( 1.738 -1.768 -12.412) 12.657 5.461 ( 1.738 -1.768 12.412) 12.657 6.886 ( 2.884 13.259 -5.702) 14.719 6.886 ( 2.884 13.259 5.702) 14.719 7.304 ( 13.275 2.443 -17.151) 21.826 7.304 ( 13.275 2.443 17.151) 21.826 ======================= Grid point 465 (144/150) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.371 -5.449 -5.427) 7.699 0.766 ( 0.371 -5.449 5.427) 7.699 0.867 ( -1.283 -5.956 -2.281) 6.506 0.867 ( -1.283 -5.956 2.281) 6.506 1.216 ( 0.302 -1.612 -3.771) 4.112 1.216 ( 0.302 -1.612 3.771) 4.112 1.304 ( -1.900 -1.219 -2.138) 3.109 1.304 ( -1.900 -1.219 2.138) 3.109 2.442 ( 1.563 5.869 -4.788) 7.734 2.442 ( 1.563 5.869 4.788) 7.734 2.567 ( 1.416 1.307 -5.429) 5.761 2.567 ( 1.416 1.307 5.429) 5.761 4.407 ( 1.140 10.437 -9.932) 14.453 4.407 ( 1.140 10.437 9.932) 14.453 4.588 ( 0.343 3.055 -10.210) 10.662 4.588 ( 0.343 3.055 10.210) 10.662 5.158 ( 1.067 5.210 -8.829) 10.307 5.158 ( 1.067 5.210 8.829) 10.307 5.495 ( 1.346 -2.113 -13.600) 13.829 5.495 ( 1.346 -2.113 13.600) 13.829 6.941 ( 2.155 14.386 -7.767) 16.490 6.941 ( 2.155 14.386 7.767) 16.490 7.544 ( 8.751 -1.024 -19.559) 21.451 7.544 ( 8.751 -1.024 19.559) 21.451 ======================= Grid point 467 (145/150) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 -5.825 -5.182) 7.797 0.772 ( -0.000 -5.825 5.182) 7.797 0.850 ( 0.000 -5.390 -2.751) 6.052 0.850 ( 0.000 -5.390 2.751) 6.052 1.222 ( 0.000 -2.501 -3.640) 4.416 1.222 ( 0.000 -2.501 3.640) 4.416 1.280 ( 0.000 -0.754 -1.579) 1.750 1.280 ( 0.000 -0.754 1.579) 1.750 2.459 ( 0.000 5.827 -4.837) 7.573 2.459 ( 0.000 5.827 4.837) 7.573 2.582 ( 0.000 1.330 -5.526) 5.683 2.582 ( 0.000 1.330 5.526) 5.683 4.419 ( 0.000 10.515 -10.063) 14.554 4.419 ( 0.000 10.515 10.063) 14.554 4.591 ( 0.000 3.314 -10.159) 10.686 4.591 ( 0.000 3.314 10.159) 10.686 5.171 ( 0.000 5.045 -8.816) 10.158 5.171 ( 0.000 5.045 8.816) 10.158 5.510 ( 0.000 -2.268 -14.141) 14.321 5.510 ( 0.000 -2.268 14.141) 14.321 6.965 ( 0.000 14.819 -9.736) 17.731 6.965 ( 0.000 14.819 9.736) 17.731 7.639 ( 0.000 -2.266 -20.572) 20.696 7.639 ( 0.000 -2.266 20.572) 20.696 ======================= Grid point 477 (146/150) ======================= q-point: ( 0.00 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 -0.532 -3.897) 3.933 0.715 ( 0.000 -0.532 3.897) 3.933 0.771 ( 0.000 -5.692 -1.838) 5.981 0.771 ( 0.000 -5.692 1.838) 5.981 1.284 ( 0.000 3.921 -6.473) 7.568 1.284 ( 0.000 3.921 6.473) 7.568 1.362 ( 0.000 -3.322 -5.698) 6.596 1.362 ( 0.000 -3.322 5.698) 6.596 2.438 ( 0.000 2.827 -4.419) 5.246 2.438 ( 0.000 2.827 4.419) 5.246 2.469 ( 0.000 -0.370 -4.688) 4.703 2.469 ( 0.000 -0.370 4.688) 4.703 4.475 ( 0.000 5.118 -10.173) 11.388 4.475 ( 0.000 5.118 10.173) 11.388 4.542 ( 0.000 -1.597 -9.912) 10.039 4.542 ( 0.000 -1.597 9.912) 10.039 5.245 ( 0.000 6.259 -8.589) 10.628 5.245 ( 0.000 6.259 8.589) 10.628 5.359 ( 0.000 -4.463 -9.973) 10.926 5.359 ( 0.000 -4.463 9.973) 10.926 6.995 ( 0.000 6.561 -11.894) 13.583 6.995 ( 0.000 6.561 11.894) 13.583 7.051 ( 0.000 1.537 -14.733) 14.813 7.051 ( 0.000 1.537 14.733) 14.813 ======================= Grid point 479 (147/150) ======================= q-point: ( 0.12 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.482 -0.449 -3.736) 3.794 0.709 ( -0.482 -0.449 3.736) 3.794 0.766 ( -0.400 -5.742 -1.764) 6.020 0.766 ( -0.400 -5.742 1.764) 6.020 1.273 ( -0.983 3.573 -5.956) 7.015 1.273 ( -0.983 3.573 5.956) 7.015 1.345 ( -1.494 -3.107 -5.222) 6.257 1.345 ( -1.494 -3.107 5.222) 6.257 2.455 ( 1.558 3.044 -4.469) 5.627 2.455 ( 1.558 3.044 4.469) 5.627 2.490 ( 1.836 -0.509 -4.731) 5.100 2.490 ( 1.836 -0.509 4.731) 5.100 4.491 ( 1.446 5.156 -10.334) 11.639 4.491 ( 1.446 5.156 10.334) 11.639 4.558 ( 1.341 -1.498 -10.134) 10.331 4.558 ( 1.341 -1.498 10.134) 10.331 5.250 ( 0.488 6.533 -8.926) 11.072 5.250 ( 0.488 6.533 8.926) 11.072 5.368 ( 0.858 -4.653 -10.433) 11.456 5.368 ( 0.858 -4.653 10.433) 11.456 7.038 ( 3.801 7.635 -10.768) 13.737 7.038 ( 3.801 7.635 10.768) 13.737 7.120 ( 6.418 -0.114 -13.393) 14.851 7.120 ( 6.418 -0.114 13.393) 14.851 ======================= Grid point 481 (148/150) ======================= q-point: ( 0.25 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.358 -0.446 -3.432) 3.479 0.700 ( -0.358 -0.446 3.432) 3.479 0.755 ( -0.604 -5.597 -1.732) 5.890 0.755 ( -0.604 -5.597 1.732) 5.890 1.248 ( -1.302 2.788 -4.898) 5.784 1.248 ( -1.302 2.788 4.898) 5.784 1.307 ( -1.987 -2.693 -4.250) 5.410 1.307 ( -1.987 -2.693 4.250) 5.410 2.496 ( 2.169 3.304 -4.724) 6.159 2.496 ( 2.169 3.304 4.724) 6.159 2.535 ( 2.269 -0.651 -4.949) 5.484 2.535 ( 2.269 -0.651 4.949) 5.484 4.528 ( 1.807 5.054 -10.725) 11.993 4.528 ( 1.807 5.054 10.725) 11.993 4.589 ( 1.449 -1.120 -10.618) 10.775 4.589 ( 1.449 -1.120 10.618) 10.775 5.266 ( 1.047 6.907 -10.137) 12.311 5.266 ( 1.047 6.907 10.137) 12.311 5.392 ( 1.357 -5.033 -11.746) 12.850 5.392 ( 1.357 -5.033 11.746) 12.850 7.137 ( 5.208 10.580 -9.416) 15.091 7.137 ( 5.208 10.580 9.416) 15.091 7.290 ( 8.981 -4.153 -13.400) 16.657 7.290 ( 8.981 -4.153 13.400) 16.657 ======================= Grid point 483 (149/150) ======================= q-point: ( 0.38 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.028 -0.771 -3.088) 3.183 0.696 ( -0.028 -0.771 3.088) 3.183 0.743 ( -0.550 -5.043 -1.862) 5.404 0.743 ( -0.550 -5.043 1.862) 5.404 1.225 ( -0.751 1.834 -3.816) 4.300 1.225 ( -0.751 1.834 3.816) 4.300 1.269 ( -1.477 -2.165 -3.215) 4.148 1.269 ( -1.477 -2.165 3.215) 4.148 2.536 ( 1.507 3.321 -4.953) 6.151 2.536 ( 1.507 3.321 4.953) 6.151 2.576 ( 1.456 -0.646 -5.174) 5.414 2.576 ( 1.456 -0.646 5.174) 5.414 4.559 ( 1.089 4.808 -11.083) 12.130 4.559 ( 1.089 4.808 11.083) 12.130 4.613 ( 0.774 -0.645 -11.015) 11.061 4.613 ( 0.774 -0.645 11.015) 11.061 5.288 ( 0.936 7.008 -11.076) 13.141 5.288 ( 0.936 7.008 11.077) 13.141 5.419 ( 1.069 -5.359 -12.796) 13.914 5.419 ( 1.069 -5.359 12.796) 13.914 7.234 ( 3.694 13.470 -10.923) 17.731 7.234 ( 3.694 13.470 10.923) 17.731 7.456 ( 6.174 -7.818 -15.395) 18.337 7.456 ( 6.174 -7.818 15.395) 18.337 ======================= Grid point 485 (150/150) ======================= q-point: (-0.50 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 -1.066 -2.884) 3.075 0.696 ( -0.000 -1.066 2.884) 3.075 0.736 ( 0.000 -4.637 -2.018) 5.057 0.736 ( 0.000 -4.637 2.018) 5.057 1.218 ( 0.000 1.272 -3.274) 3.512 1.218 ( 0.000 1.272 3.274) 3.512 1.252 ( 0.000 -1.796 -2.654) 3.205 1.252 ( 0.000 -1.796 2.654) 3.205 2.552 ( 0.000 3.276 -5.043) 6.013 2.552 ( 0.000 3.276 5.043) 6.013 2.592 ( 0.000 -0.616 -5.275) 5.311 2.592 ( 0.000 -0.616 5.275) 5.311 4.570 ( 0.000 4.684 -11.227) 12.165 4.570 ( 0.000 4.684 11.227) 12.165 4.621 ( 0.000 -0.434 -11.164) 11.172 4.621 ( 0.000 -0.434 11.164) 11.172 5.299 ( 0.000 6.997 -11.338) 13.323 5.299 ( 0.000 6.997 11.338) 13.323 5.431 ( 0.000 -5.487 -13.158) 14.257 5.431 ( 0.000 -5.487 13.159) 14.257 7.275 ( 0.000 14.619 -12.182) 19.029 7.275 ( 0.000 14.619 12.182) 19.029 7.523 ( 0.000 -9.221 -16.470) 18.875 7.523 ( 0.000 -9.221 16.470) 18.875 =================== 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 3/17280 10.0 14.051 28.639 42.067 0.000 0.000 0.000 3/17280 20.0 4.747 12.423 18.642 0.000 0.000 0.000 3/17280 30.0 2.733 7.714 11.564 0.000 0.000 0.000 3/17280 40.0 1.886 5.452 8.121 0.000 0.000 0.000 3/17280 50.0 1.438 4.174 6.175 0.000 0.000 0.000 3/17280 60.0 1.174 3.382 4.971 0.000 0.000 0.000 3/17280 70.0 1.004 2.853 4.168 0.000 0.000 0.000 3/17280 80.0 0.886 2.478 3.600 0.000 0.000 0.000 3/17280 90.0 0.799 2.197 3.176 0.000 0.000 0.000 3/17280 100.0 0.732 1.978 2.847 0.000 0.000 0.000 3/17280 110.0 0.677 1.801 2.583 0.000 0.000 0.000 3/17280 120.0 0.631 1.656 2.367 0.000 0.000 0.000 3/17280 130.0 0.591 1.533 2.185 0.000 0.000 0.000 3/17280 140.0 0.557 1.428 2.030 0.000 0.000 0.000 3/17280 150.0 0.526 1.337 1.897 0.000 0.000 0.000 3/17280 160.0 0.499 1.257 1.780 0.000 0.000 0.000 3/17280 170.0 0.474 1.186 1.677 0.000 0.000 0.000 3/17280 180.0 0.451 1.123 1.585 0.000 0.000 0.000 3/17280 190.0 0.431 1.066 1.504 0.000 0.000 0.000 3/17280 200.0 0.412 1.015 1.430 0.000 0.000 0.000 3/17280 210.0 0.395 0.968 1.363 0.000 0.000 0.000 3/17280 220.0 0.379 0.926 1.302 0.000 0.000 0.000 3/17280 230.0 0.364 0.887 1.246 0.000 0.000 0.000 3/17280 240.0 0.351 0.851 1.195 0.000 0.000 0.000 3/17280 250.0 0.338 0.818 1.148 0.000 0.000 0.000 3/17280 260.0 0.326 0.787 1.104 0.000 0.000 0.000 3/17280 270.0 0.315 0.759 1.064 0.000 0.000 0.000 3/17280 280.0 0.305 0.733 1.027 0.000 0.000 0.000 3/17280 290.0 0.295 0.708 0.992 0.000 0.000 0.000 3/17280 300.0 0.286 0.685 0.959 0.000 0.000 0.000 3/17280 310.0 0.277 0.663 0.928 0.000 0.000 0.000 3/17280 320.0 0.269 0.643 0.900 0.000 0.000 0.000 3/17280 330.0 0.261 0.624 0.873 0.000 0.000 0.000 3/17280 340.0 0.254 0.606 0.847 0.000 0.000 0.000 3/17280 350.0 0.247 0.589 0.823 0.000 0.000 0.000 3/17280 360.0 0.241 0.573 0.801 0.000 0.000 0.000 3/17280 370.0 0.235 0.557 0.779 0.000 0.000 0.000 3/17280 380.0 0.229 0.543 0.759 0.000 0.000 0.000 3/17280 390.0 0.223 0.529 0.740 0.000 0.000 0.000 3/17280 400.0 0.218 0.516 0.721 0.000 0.000 0.000 3/17280 410.0 0.213 0.504 0.704 0.000 0.000 0.000 3/17280 420.0 0.208 0.492 0.687 0.000 0.000 0.000 3/17280 430.0 0.203 0.481 0.671 0.000 0.000 0.000 3/17280 440.0 0.199 0.470 0.656 0.000 0.000 0.000 3/17280 450.0 0.194 0.460 0.642 0.000 0.000 0.000 3/17280 460.0 0.190 0.450 0.628 0.000 0.000 0.000 3/17280 470.0 0.186 0.440 0.615 0.000 0.000 0.000 3/17280 480.0 0.183 0.431 0.602 0.000 0.000 0.000 3/17280 490.0 0.179 0.422 0.590 0.000 0.000 0.000 3/17280 500.0 0.176 0.414 0.578 0.000 0.000 0.000 3/17280 510.0 0.172 0.406 0.567 0.000 0.000 0.000 3/17280 520.0 0.169 0.398 0.556 0.000 0.000 0.000 3/17280 530.0 0.166 0.391 0.545 0.000 0.000 0.000 3/17280 540.0 0.163 0.384 0.535 0.000 0.000 0.000 3/17280 550.0 0.160 0.377 0.526 0.000 0.000 0.000 3/17280 560.0 0.157 0.370 0.516 0.000 0.000 0.000 3/17280 570.0 0.154 0.364 0.507 0.000 0.000 0.000 3/17280 580.0 0.152 0.357 0.498 0.000 0.000 0.000 3/17280 590.0 0.149 0.351 0.490 0.000 0.000 0.000 3/17280 600.0 0.147 0.346 0.482 0.000 0.000 0.000 3/17280 610.0 0.145 0.340 0.474 0.000 0.000 0.000 3/17280 620.0 0.142 0.334 0.466 0.000 0.000 0.000 3/17280 630.0 0.140 0.329 0.459 0.000 0.000 0.000 3/17280 640.0 0.138 0.324 0.452 0.000 0.000 0.000 3/17280 650.0 0.136 0.319 0.445 0.000 0.000 0.000 3/17280 660.0 0.134 0.314 0.438 0.000 0.000 0.000 3/17280 670.0 0.132 0.310 0.432 0.000 0.000 0.000 3/17280 680.0 0.130 0.305 0.425 0.000 0.000 0.000 3/17280 690.0 0.128 0.301 0.419 0.000 0.000 0.000 3/17280 700.0 0.126 0.296 0.413 0.000 0.000 0.000 3/17280 710.0 0.124 0.292 0.407 0.000 0.000 0.000 3/17280 720.0 0.123 0.288 0.402 0.000 0.000 0.000 3/17280 730.0 0.121 0.284 0.396 0.000 0.000 0.000 3/17280 740.0 0.120 0.280 0.391 0.000 0.000 0.000 3/17280 750.0 0.118 0.277 0.386 0.000 0.000 0.000 3/17280 760.0 0.116 0.273 0.381 0.000 0.000 0.000 3/17280 770.0 0.115 0.270 0.376 0.000 0.000 0.000 3/17280 780.0 0.113 0.266 0.371 0.000 0.000 0.000 3/17280 790.0 0.112 0.263 0.366 0.000 0.000 0.000 3/17280 800.0 0.111 0.260 0.362 0.000 0.000 0.000 3/17280 810.0 0.109 0.256 0.357 0.000 0.000 0.000 3/17280 820.0 0.108 0.253 0.353 0.000 0.000 0.000 3/17280 830.0 0.107 0.250 0.349 0.000 0.000 0.000 3/17280 840.0 0.105 0.247 0.345 0.000 0.000 0.000 3/17280 850.0 0.104 0.244 0.341 0.000 0.000 0.000 3/17280 860.0 0.103 0.241 0.337 0.000 0.000 0.000 3/17280 870.0 0.102 0.239 0.333 0.000 0.000 0.000 3/17280 880.0 0.101 0.236 0.329 0.000 0.000 0.000 3/17280 890.0 0.100 0.233 0.325 0.000 0.000 0.000 3/17280 900.0 0.098 0.231 0.322 0.000 0.000 0.000 3/17280 910.0 0.097 0.228 0.318 0.000 0.000 0.000 3/17280 920.0 0.096 0.226 0.315 0.000 0.000 0.000 3/17280 930.0 0.095 0.223 0.311 0.000 0.000 0.000 3/17280 940.0 0.094 0.221 0.308 0.000 0.000 0.000 3/17280 950.0 0.093 0.219 0.305 0.000 0.000 0.000 3/17280 960.0 0.092 0.216 0.302 0.000 0.000 0.000 3/17280 970.0 0.091 0.214 0.298 0.000 0.000 0.000 3/17280 980.0 0.090 0.212 0.295 0.000 0.000 0.000 3/17280 990.0 0.090 0.210 0.292 0.000 0.000 0.000 3/17280 1000.0 0.089 0.208 0.290 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m8910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:38:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|