----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:19]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.625335849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570781680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234834790000001 Atomic positions (fractional): *1 Li 0.64360428227135 0.25000000000000 0.07131794994474 6.941 2 Li 0.14360428227135 0.25000000000000 0.42868205005526 6.941 3 Li 0.35639571772865 0.75000000000000 0.92868205005526 6.941 4 Li 0.85639571772865 0.75000000000000 0.57131794994474 6.941 *5 Na 0.48643578763836 0.75000000000000 0.31418965081495 22.990 6 Na 0.01356421236164 0.25000000000000 0.81418965081495 22.990 7 Na 0.98643578763836 0.75000000000000 0.18581034918505 22.990 8 Na 0.51356421236164 0.25000000000000 0.68581034918505 22.990 *9 Te 0.77566021142626 0.25000000000000 0.39249679402829 127.600 10 Te 0.27566021142627 0.25000000000000 0.10750320597171 127.600 11 Te 0.72433978857374 0.75000000000000 0.89249679402829 127.600 12 Te 0.22433978857373 0.75000000000000 0.60750320597171 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.625335849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570781680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234834790000001 Atomic positions (fractional): *1 Li 0.64360428227135 0.25000000000000 0.07131794994474 6.941 > 1 2 Li 0.14360428227135 0.25000000000000 0.42868205005526 6.941 > 2 3 Li 0.35639571772865 0.75000000000000 0.92868205005526 6.941 > 3 4 Li 0.85639571772865 0.75000000000000 0.57131794994474 6.941 > 4 *5 Na 0.48643578763836 0.75000000000000 0.31418965081495 22.990 > 5 6 Na 0.01356421236164 0.25000000000000 0.81418965081495 22.990 > 6 7 Na 0.98643578763836 0.75000000000000 0.18581034918505 22.990 > 7 8 Na 0.51356421236164 0.25000000000000 0.68581034918505 22.990 > 8 *9 Te 0.77566021142626 0.25000000000000 0.39249679402829 127.600 > 9 10 Te 0.27566021142627 0.25000000000000 0.10750320597171 127.600 > 10 11 Te 0.72433978857374 0.75000000000000 0.89249679402829 127.600 > 11 12 Te 0.22433978857373 0.75000000000000 0.60750320597171 127.600 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.250671699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.712345039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.469669580000001 Atomic positions (fractional): *1 Li 0.32180214113568 0.08333333333333 0.03565897497237 6.941 > 1 2 Li 0.82180214113568 0.08333333333333 0.03565897497237 6.941 > 1 3 Li 0.32180214113568 0.41666666666667 0.03565897497237 6.941 > 1 4 Li 0.82180214113568 0.41666666666667 0.03565897497237 6.941 > 1 5 Li 0.32180214113568 0.75000000000000 0.03565897497237 6.941 > 1 6 Li 0.82180214113568 0.75000000000000 0.03565897497237 6.941 > 1 7 Li 0.32180214113568 0.08333333333333 0.53565897497237 6.941 > 1 8 Li 0.82180214113568 0.08333333333333 0.53565897497237 6.941 > 1 9 Li 0.32180214113568 0.41666666666667 0.53565897497237 6.941 > 1 10 Li 0.82180214113568 0.41666666666667 0.53565897497237 6.941 > 1 11 Li 0.32180214113568 0.75000000000000 0.53565897497237 6.941 > 1 12 Li 0.82180214113568 0.75000000000000 0.53565897497237 6.941 > 1 13 Li 0.07180214113568 0.08333333333333 0.21434102502763 6.941 > 2 14 Li 0.57180214113568 0.08333333333333 0.21434102502763 6.941 > 2 15 Li 0.07180214113568 0.41666666666667 0.21434102502763 6.941 > 2 16 Li 0.57180214113568 0.41666666666667 0.21434102502763 6.941 > 2 17 Li 0.07180214113568 0.75000000000000 0.21434102502763 6.941 > 2 18 Li 0.57180214113568 0.75000000000000 0.21434102502763 6.941 > 2 19 Li 0.07180214113568 0.08333333333333 0.71434102502763 6.941 > 2 20 Li 0.57180214113568 0.08333333333333 0.71434102502763 6.941 > 2 21 Li 0.07180214113568 0.41666666666667 0.71434102502763 6.941 > 2 22 Li 0.57180214113568 0.41666666666667 0.71434102502763 6.941 > 2 23 Li 0.07180214113568 0.75000000000000 0.71434102502763 6.941 > 2 24 Li 0.57180214113568 0.75000000000000 0.71434102502763 6.941 > 2 25 Li 0.17819785886432 0.25000000000000 0.46434102502763 6.941 > 3 26 Li 0.67819785886432 0.25000000000000 0.46434102502763 6.941 > 3 27 Li 0.17819785886432 0.58333333333333 0.46434102502763 6.941 > 3 28 Li 0.67819785886432 0.58333333333333 0.46434102502763 6.941 > 3 29 Li 0.17819785886432 0.91666666666667 0.46434102502763 6.941 > 3 30 Li 0.67819785886432 0.91666666666667 0.46434102502763 6.941 > 3 31 Li 0.17819785886432 0.25000000000000 0.96434102502763 6.941 > 3 32 Li 0.67819785886432 0.25000000000000 0.96434102502763 6.941 > 3 33 Li 0.17819785886432 0.58333333333333 0.96434102502763 6.941 > 3 34 Li 0.67819785886432 0.58333333333333 0.96434102502763 6.941 > 3 35 Li 0.17819785886432 0.91666666666667 0.96434102502763 6.941 > 3 36 Li 0.67819785886432 0.91666666666667 0.96434102502763 6.941 > 3 37 Li 0.42819785886432 0.25000000000000 0.28565897497237 6.941 > 4 38 Li 0.92819785886432 0.25000000000000 0.28565897497237 6.941 > 4 39 Li 0.42819785886432 0.58333333333333 0.28565897497237 6.941 > 4 40 Li 0.92819785886432 0.58333333333333 0.28565897497237 6.941 > 4 41 Li 0.42819785886432 0.91666666666667 0.28565897497237 6.941 > 4 42 Li 0.92819785886432 0.91666666666667 0.28565897497237 6.941 > 4 43 Li 0.42819785886432 0.25000000000000 0.78565897497237 6.941 > 4 44 Li 0.92819785886432 0.25000000000000 0.78565897497237 6.941 > 4 45 Li 0.42819785886432 0.58333333333333 0.78565897497237 6.941 > 4 46 Li 0.92819785886432 0.58333333333333 0.78565897497237 6.941 > 4 47 Li 0.42819785886432 0.91666666666667 0.78565897497237 6.941 > 4 48 Li 0.92819785886432 0.91666666666667 0.78565897497237 6.941 > 4 *49 Na 0.24321789381918 0.25000000000000 0.15709482540748 22.990 > 5 50 Na 0.74321789381918 0.25000000000000 0.15709482540748 22.990 > 5 51 Na 0.24321789381918 0.58333333333333 0.15709482540748 22.990 > 5 52 Na 0.74321789381918 0.58333333333333 0.15709482540748 22.990 > 5 53 Na 0.24321789381918 0.91666666666667 0.15709482540748 22.990 > 5 54 Na 0.74321789381918 0.91666666666667 0.15709482540748 22.990 > 5 55 Na 0.24321789381918 0.25000000000000 0.65709482540748 22.990 > 5 56 Na 0.74321789381918 0.25000000000000 0.65709482540748 22.990 > 5 57 Na 0.24321789381918 0.58333333333333 0.65709482540748 22.990 > 5 58 Na 0.74321789381918 0.58333333333333 0.65709482540748 22.990 > 5 59 Na 0.24321789381918 0.91666666666667 0.65709482540748 22.990 > 5 60 Na 0.74321789381918 0.91666666666667 0.65709482540748 22.990 > 5 61 Na 0.00678210618082 0.08333333333333 0.40709482540748 22.990 > 6 62 Na 0.50678210618082 0.08333333333333 0.40709482540748 22.990 > 6 63 Na 0.00678210618082 0.41666666666667 0.40709482540748 22.990 > 6 64 Na 0.50678210618082 0.41666666666667 0.40709482540748 22.990 > 6 65 Na 0.00678210618082 0.75000000000000 0.40709482540748 22.990 > 6 66 Na 0.50678210618082 0.75000000000000 0.40709482540748 22.990 > 6 67 Na 0.00678210618082 0.08333333333333 0.90709482540748 22.990 > 6 68 Na 0.50678210618082 0.08333333333333 0.90709482540748 22.990 > 6 69 Na 0.00678210618082 0.41666666666667 0.90709482540748 22.990 > 6 70 Na 0.50678210618082 0.41666666666667 0.90709482540748 22.990 > 6 71 Na 0.00678210618082 0.75000000000000 0.90709482540748 22.990 > 6 72 Na 0.50678210618082 0.75000000000000 0.90709482540748 22.990 > 6 73 Na 0.49321789381918 0.25000000000000 0.09290517459252 22.990 > 7 74 Na 0.99321789381918 0.25000000000000 0.09290517459252 22.990 > 7 75 Na 0.49321789381918 0.58333333333333 0.09290517459252 22.990 > 7 76 Na 0.99321789381918 0.58333333333333 0.09290517459252 22.990 > 7 77 Na 0.49321789381918 0.91666666666667 0.09290517459252 22.990 > 7 78 Na 0.99321789381918 0.91666666666667 0.09290517459252 22.990 > 7 79 Na 0.49321789381918 0.25000000000000 0.59290517459252 22.990 > 7 80 Na 0.99321789381918 0.25000000000000 0.59290517459252 22.990 > 7 81 Na 0.49321789381918 0.58333333333333 0.59290517459252 22.990 > 7 82 Na 0.99321789381918 0.58333333333333 0.59290517459252 22.990 > 7 83 Na 0.49321789381918 0.91666666666667 0.59290517459252 22.990 > 7 84 Na 0.99321789381918 0.91666666666667 0.59290517459252 22.990 > 7 85 Na 0.25678210618082 0.08333333333333 0.34290517459252 22.990 > 8 86 Na 0.75678210618082 0.08333333333333 0.34290517459252 22.990 > 8 87 Na 0.25678210618082 0.41666666666667 0.34290517459252 22.990 > 8 88 Na 0.75678210618082 0.41666666666667 0.34290517459252 22.990 > 8 89 Na 0.25678210618082 0.75000000000000 0.34290517459252 22.990 > 8 90 Na 0.75678210618082 0.75000000000000 0.34290517459252 22.990 > 8 91 Na 0.25678210618082 0.08333333333333 0.84290517459252 22.990 > 8 92 Na 0.75678210618082 0.08333333333333 0.84290517459252 22.990 > 8 93 Na 0.25678210618082 0.41666666666667 0.84290517459252 22.990 > 8 94 Na 0.75678210618082 0.41666666666667 0.84290517459252 22.990 > 8 95 Na 0.25678210618082 0.75000000000000 0.84290517459252 22.990 > 8 96 Na 0.75678210618082 0.75000000000000 0.84290517459252 22.990 > 8 *97 Te 0.38783010571313 0.08333333333333 0.19624839701414 127.600 > 9 98 Te 0.88783010571313 0.08333333333333 0.19624839701414 127.600 > 9 99 Te 0.38783010571313 0.41666666666667 0.19624839701414 127.600 > 9 100 Te 0.88783010571313 0.41666666666667 0.19624839701414 127.600 > 9 101 Te 0.38783010571313 0.75000000000000 0.19624839701414 127.600 > 9 102 Te 0.88783010571313 0.75000000000000 0.19624839701414 127.600 > 9 103 Te 0.38783010571313 0.08333333333333 0.69624839701414 127.600 > 9 104 Te 0.88783010571313 0.08333333333333 0.69624839701414 127.600 > 9 105 Te 0.38783010571313 0.41666666666667 0.69624839701414 127.600 > 9 106 Te 0.88783010571313 0.41666666666667 0.69624839701414 127.600 > 9 107 Te 0.38783010571313 0.75000000000000 0.69624839701414 127.600 > 9 108 Te 0.88783010571313 0.75000000000000 0.69624839701414 127.600 > 9 109 Te 0.13783010571313 0.08333333333333 0.05375160298586 127.600 > 10 110 Te 0.63783010571313 0.08333333333333 0.05375160298586 127.600 > 10 111 Te 0.13783010571313 0.41666666666667 0.05375160298586 127.600 > 10 112 Te 0.63783010571313 0.41666666666667 0.05375160298586 127.600 > 10 113 Te 0.13783010571313 0.75000000000000 0.05375160298586 127.600 > 10 114 Te 0.63783010571313 0.75000000000000 0.05375160298586 127.600 > 10 115 Te 0.13783010571313 0.08333333333333 0.55375160298586 127.600 > 10 116 Te 0.63783010571313 0.08333333333333 0.55375160298586 127.600 > 10 117 Te 0.13783010571313 0.41666666666667 0.55375160298586 127.600 > 10 118 Te 0.63783010571313 0.41666666666667 0.55375160298586 127.600 > 10 119 Te 0.13783010571313 0.75000000000000 0.55375160298586 127.600 > 10 120 Te 0.63783010571313 0.75000000000000 0.55375160298586 127.600 > 10 121 Te 0.36216989428687 0.25000000000000 0.44624839701414 127.600 > 11 122 Te 0.86216989428687 0.25000000000000 0.44624839701414 127.600 > 11 123 Te 0.36216989428687 0.58333333333333 0.44624839701414 127.600 > 11 124 Te 0.86216989428687 0.58333333333333 0.44624839701414 127.600 > 11 125 Te 0.36216989428687 0.91666666666667 0.44624839701414 127.600 > 11 126 Te 0.86216989428687 0.91666666666667 0.44624839701414 127.600 > 11 127 Te 0.36216989428687 0.25000000000000 0.94624839701414 127.600 > 11 128 Te 0.86216989428687 0.25000000000000 0.94624839701414 127.600 > 11 129 Te 0.36216989428687 0.58333333333333 0.94624839701414 127.600 > 11 130 Te 0.86216989428687 0.58333333333333 0.94624839701414 127.600 > 11 131 Te 0.36216989428687 0.91666666666667 0.94624839701414 127.600 > 11 132 Te 0.86216989428687 0.91666666666667 0.94624839701414 127.600 > 11 133 Te 0.11216989428687 0.25000000000000 0.30375160298586 127.600 > 12 134 Te 0.61216989428687 0.25000000000000 0.30375160298586 127.600 > 12 135 Te 0.11216989428687 0.58333333333333 0.30375160298586 127.600 > 12 136 Te 0.61216989428687 0.58333333333333 0.30375160298586 127.600 > 12 137 Te 0.11216989428687 0.91666666666667 0.30375160298586 127.600 > 12 138 Te 0.61216989428687 0.91666666666667 0.30375160298586 127.600 > 12 139 Te 0.11216989428687 0.25000000000000 0.80375160298586 127.600 > 12 140 Te 0.61216989428687 0.25000000000000 0.80375160298586 127.600 > 12 141 Te 0.11216989428687 0.58333333333333 0.80375160298586 127.600 > 12 142 Te 0.61216989428687 0.58333333333333 0.80375160298586 127.600 > 12 143 Te 0.11216989428687 0.91666666666667 0.80375160298586 127.600 > 12 144 Te 0.61216989428687 0.91666666666667 0.80375160298586 127.600 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6703697 0.0000000 0.0000000 0.0000000 5.9610166 0.0000000 0.0000000 0.0000000 5.6531577 -------------------------- Born effective charges -------------------------- 1 Li 0.8765732 0.0000000 0.0781983 0.0000000 0.9923876 0.0000000 0.0303325 0.0000000 0.9767607 2 Li 0.8765732 0.0000000 -0.0781983 0.0000000 0.9923876 0.0000000 -0.0303325 0.0000000 0.9767607 3 Li 0.8765732 0.0000000 0.0781983 0.0000000 0.9923876 0.0000000 0.0303325 0.0000000 0.9767607 4 Li 0.8765732 0.0000000 -0.0781983 0.0000000 0.9923876 0.0000000 -0.0303325 0.0000000 0.9767607 5 Na 1.2311586 0.0000000 0.0009407 0.0000000 1.2975602 0.0000000 0.0558329 0.0000000 1.1625095 6 Na 1.2311586 0.0000000 -0.0009407 0.0000000 1.2975602 0.0000000 -0.0558329 0.0000000 1.1625095 7 Na 1.2311586 0.0000000 -0.0009407 0.0000000 1.2975602 0.0000000 -0.0558329 0.0000000 1.1625095 8 Na 1.2311586 0.0000000 0.0009407 0.0000000 1.2975602 0.0000000 0.0558329 0.0000000 1.1625095 9 Te -2.1077318 0.0000000 -0.1229861 0.0000000 -2.2899479 0.0000000 -0.1742775 0.0000000 -2.1392701 10 Te -2.1077318 0.0000000 0.1229861 0.0000000 -2.2899479 0.0000000 0.1742775 0.0000000 -2.1392701 11 Te -2.1077318 0.0000000 0.1229861 0.0000000 -2.2899479 0.0000000 0.1742775 0.0000000 -2.1392701 12 Te -2.1077318 0.0000000 -0.1229861 0.0000000 -2.2899479 0.0000000 -0.1742775 0.0000000 -2.1392701 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 1.533 Solver_block: 200 / 240 - Time: 1.558 Solver_block: 240 / 240 - Time: 0.694 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.811 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:00:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.625335849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570781680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234834790000001 Atomic positions (fractional): 1 Li 0.64360428227135 0.25000000000000 0.07131794994474 6.941 2 Li 0.14360428227135 0.25000000000000 0.42868205005526 6.941 3 Li 0.35639571772865 0.75000000000000 0.92868205005526 6.941 4 Li 0.85639571772865 0.75000000000000 0.57131794994474 6.941 5 Na 0.48643578763836 0.75000000000000 0.31418965081495 22.990 6 Na 0.01356421236164 0.25000000000000 0.81418965081495 22.990 7 Na 0.98643578763836 0.75000000000000 0.18581034918505 22.990 8 Na 0.51356421236164 0.25000000000000 0.68581034918505 22.990 9 Te 0.77566021142626 0.25000000000000 0.39249679402829 127.600 10 Te 0.27566021142627 0.25000000000000 0.10750320597171 127.600 11 Te 0.72433978857374 0.75000000000000 0.89249679402829 127.600 12 Te 0.22433978857373 0.75000000000000 0.60750320597171 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.250671699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.712345039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.469669580000001 Atomic positions (fractional): 1 Li 0.32180214113568 0.08333333333333 0.03565897497237 6.941 > 1 2 Li 0.82180214113568 0.08333333333333 0.03565897497237 6.941 > 1 3 Li 0.32180214113568 0.41666666666667 0.03565897497237 6.941 > 1 4 Li 0.82180214113568 0.41666666666667 0.03565897497237 6.941 > 1 5 Li 0.32180214113568 0.75000000000000 0.03565897497237 6.941 > 1 6 Li 0.82180214113568 0.75000000000000 0.03565897497237 6.941 > 1 7 Li 0.32180214113568 0.08333333333333 0.53565897497237 6.941 > 1 8 Li 0.82180214113568 0.08333333333333 0.53565897497237 6.941 > 1 9 Li 0.32180214113568 0.41666666666667 0.53565897497237 6.941 > 1 10 Li 0.82180214113568 0.41666666666667 0.53565897497237 6.941 > 1 11 Li 0.32180214113568 0.75000000000000 0.53565897497237 6.941 > 1 12 Li 0.82180214113568 0.75000000000000 0.53565897497237 6.941 > 1 13 Li 0.07180214113568 0.08333333333333 0.21434102502763 6.941 > 13 14 Li 0.57180214113568 0.08333333333333 0.21434102502763 6.941 > 13 15 Li 0.07180214113568 0.41666666666667 0.21434102502763 6.941 > 13 16 Li 0.57180214113568 0.41666666666667 0.21434102502763 6.941 > 13 17 Li 0.07180214113568 0.75000000000000 0.21434102502763 6.941 > 13 18 Li 0.57180214113568 0.75000000000000 0.21434102502763 6.941 > 13 19 Li 0.07180214113568 0.08333333333333 0.71434102502763 6.941 > 13 20 Li 0.57180214113568 0.08333333333333 0.71434102502763 6.941 > 13 21 Li 0.07180214113568 0.41666666666667 0.71434102502763 6.941 > 13 22 Li 0.57180214113568 0.41666666666667 0.71434102502763 6.941 > 13 23 Li 0.07180214113568 0.75000000000000 0.71434102502763 6.941 > 13 24 Li 0.57180214113568 0.75000000000000 0.71434102502763 6.941 > 13 25 Li 0.17819785886432 0.25000000000000 0.46434102502763 6.941 > 25 26 Li 0.67819785886432 0.25000000000000 0.46434102502763 6.941 > 25 27 Li 0.17819785886432 0.58333333333333 0.46434102502763 6.941 > 25 28 Li 0.67819785886432 0.58333333333333 0.46434102502763 6.941 > 25 29 Li 0.17819785886432 0.91666666666667 0.46434102502763 6.941 > 25 30 Li 0.67819785886432 0.91666666666667 0.46434102502763 6.941 > 25 31 Li 0.17819785886432 0.25000000000000 0.96434102502763 6.941 > 25 32 Li 0.67819785886432 0.25000000000000 0.96434102502763 6.941 > 25 33 Li 0.17819785886432 0.58333333333333 0.96434102502763 6.941 > 25 34 Li 0.67819785886432 0.58333333333333 0.96434102502763 6.941 > 25 35 Li 0.17819785886432 0.91666666666667 0.96434102502763 6.941 > 25 36 Li 0.67819785886432 0.91666666666667 0.96434102502763 6.941 > 25 37 Li 0.42819785886432 0.25000000000000 0.28565897497237 6.941 > 37 38 Li 0.92819785886432 0.25000000000000 0.28565897497237 6.941 > 37 39 Li 0.42819785886432 0.58333333333333 0.28565897497237 6.941 > 37 40 Li 0.92819785886432 0.58333333333333 0.28565897497237 6.941 > 37 41 Li 0.42819785886432 0.91666666666667 0.28565897497237 6.941 > 37 42 Li 0.92819785886432 0.91666666666667 0.28565897497237 6.941 > 37 43 Li 0.42819785886432 0.25000000000000 0.78565897497237 6.941 > 37 44 Li 0.92819785886432 0.25000000000000 0.78565897497237 6.941 > 37 45 Li 0.42819785886432 0.58333333333333 0.78565897497237 6.941 > 37 46 Li 0.92819785886432 0.58333333333333 0.78565897497237 6.941 > 37 47 Li 0.42819785886432 0.91666666666667 0.78565897497237 6.941 > 37 48 Li 0.92819785886432 0.91666666666667 0.78565897497237 6.941 > 37 49 Na 0.24321789381918 0.25000000000000 0.15709482540748 22.990 > 49 50 Na 0.74321789381918 0.25000000000000 0.15709482540748 22.990 > 49 51 Na 0.24321789381918 0.58333333333333 0.15709482540748 22.990 > 49 52 Na 0.74321789381918 0.58333333333333 0.15709482540748 22.990 > 49 53 Na 0.24321789381918 0.91666666666667 0.15709482540748 22.990 > 49 54 Na 0.74321789381918 0.91666666666667 0.15709482540748 22.990 > 49 55 Na 0.24321789381918 0.25000000000000 0.65709482540748 22.990 > 49 56 Na 0.74321789381918 0.25000000000000 0.65709482540748 22.990 > 49 57 Na 0.24321789381918 0.58333333333333 0.65709482540748 22.990 > 49 58 Na 0.74321789381918 0.58333333333333 0.65709482540748 22.990 > 49 59 Na 0.24321789381918 0.91666666666667 0.65709482540748 22.990 > 49 60 Na 0.74321789381918 0.91666666666667 0.65709482540748 22.990 > 49 61 Na 0.00678210618082 0.08333333333333 0.40709482540748 22.990 > 61 62 Na 0.50678210618082 0.08333333333333 0.40709482540748 22.990 > 61 63 Na 0.00678210618082 0.41666666666667 0.40709482540748 22.990 > 61 64 Na 0.50678210618082 0.41666666666667 0.40709482540748 22.990 > 61 65 Na 0.00678210618082 0.75000000000000 0.40709482540748 22.990 > 61 66 Na 0.50678210618082 0.75000000000000 0.40709482540748 22.990 > 61 67 Na 0.00678210618082 0.08333333333333 0.90709482540748 22.990 > 61 68 Na 0.50678210618082 0.08333333333333 0.90709482540748 22.990 > 61 69 Na 0.00678210618082 0.41666666666667 0.90709482540748 22.990 > 61 70 Na 0.50678210618082 0.41666666666667 0.90709482540748 22.990 > 61 71 Na 0.00678210618082 0.75000000000000 0.90709482540748 22.990 > 61 72 Na 0.50678210618082 0.75000000000000 0.90709482540748 22.990 > 61 73 Na 0.49321789381918 0.25000000000000 0.09290517459252 22.990 > 73 74 Na 0.99321789381918 0.25000000000000 0.09290517459252 22.990 > 73 75 Na 0.49321789381918 0.58333333333333 0.09290517459252 22.990 > 73 76 Na 0.99321789381918 0.58333333333333 0.09290517459252 22.990 > 73 77 Na 0.49321789381918 0.91666666666667 0.09290517459252 22.990 > 73 78 Na 0.99321789381918 0.91666666666667 0.09290517459252 22.990 > 73 79 Na 0.49321789381918 0.25000000000000 0.59290517459252 22.990 > 73 80 Na 0.99321789381918 0.25000000000000 0.59290517459252 22.990 > 73 81 Na 0.49321789381918 0.58333333333333 0.59290517459252 22.990 > 73 82 Na 0.99321789381918 0.58333333333333 0.59290517459252 22.990 > 73 83 Na 0.49321789381918 0.91666666666667 0.59290517459252 22.990 > 73 84 Na 0.99321789381918 0.91666666666667 0.59290517459252 22.990 > 73 85 Na 0.25678210618082 0.08333333333333 0.34290517459252 22.990 > 85 86 Na 0.75678210618082 0.08333333333333 0.34290517459252 22.990 > 85 87 Na 0.25678210618082 0.41666666666667 0.34290517459252 22.990 > 85 88 Na 0.75678210618082 0.41666666666667 0.34290517459252 22.990 > 85 89 Na 0.25678210618082 0.75000000000000 0.34290517459252 22.990 > 85 90 Na 0.75678210618082 0.75000000000000 0.34290517459252 22.990 > 85 91 Na 0.25678210618082 0.08333333333333 0.84290517459252 22.990 > 85 92 Na 0.75678210618082 0.08333333333333 0.84290517459252 22.990 > 85 93 Na 0.25678210618082 0.41666666666667 0.84290517459252 22.990 > 85 94 Na 0.75678210618082 0.41666666666667 0.84290517459252 22.990 > 85 95 Na 0.25678210618082 0.75000000000000 0.84290517459252 22.990 > 85 96 Na 0.75678210618082 0.75000000000000 0.84290517459252 22.990 > 85 97 Te 0.38783010571313 0.08333333333333 0.19624839701414 127.600 > 97 98 Te 0.88783010571313 0.08333333333333 0.19624839701414 127.600 > 97 99 Te 0.38783010571313 0.41666666666667 0.19624839701414 127.600 > 97 100 Te 0.88783010571313 0.41666666666667 0.19624839701414 127.600 > 97 101 Te 0.38783010571313 0.75000000000000 0.19624839701414 127.600 > 97 102 Te 0.88783010571313 0.75000000000000 0.19624839701414 127.600 > 97 103 Te 0.38783010571313 0.08333333333333 0.69624839701414 127.600 > 97 104 Te 0.88783010571313 0.08333333333333 0.69624839701414 127.600 > 97 105 Te 0.38783010571313 0.41666666666667 0.69624839701414 127.600 > 97 106 Te 0.88783010571313 0.41666666666667 0.69624839701414 127.600 > 97 107 Te 0.38783010571313 0.75000000000000 0.69624839701414 127.600 > 97 108 Te 0.88783010571313 0.75000000000000 0.69624839701414 127.600 > 97 109 Te 0.13783010571313 0.08333333333333 0.05375160298586 127.600 > 109 110 Te 0.63783010571313 0.08333333333333 0.05375160298586 127.600 > 109 111 Te 0.13783010571313 0.41666666666667 0.05375160298586 127.600 > 109 112 Te 0.63783010571313 0.41666666666667 0.05375160298586 127.600 > 109 113 Te 0.13783010571313 0.75000000000000 0.05375160298586 127.600 > 109 114 Te 0.63783010571313 0.75000000000000 0.05375160298586 127.600 > 109 115 Te 0.13783010571313 0.08333333333333 0.55375160298586 127.600 > 109 116 Te 0.63783010571313 0.08333333333333 0.55375160298586 127.600 > 109 117 Te 0.13783010571313 0.41666666666667 0.55375160298586 127.600 > 109 118 Te 0.63783010571313 0.41666666666667 0.55375160298586 127.600 > 109 119 Te 0.13783010571313 0.75000000000000 0.55375160298586 127.600 > 109 120 Te 0.63783010571313 0.75000000000000 0.55375160298586 127.600 > 109 121 Te 0.36216989428687 0.25000000000000 0.44624839701414 127.600 > 121 122 Te 0.86216989428687 0.25000000000000 0.44624839701414 127.600 > 121 123 Te 0.36216989428687 0.58333333333333 0.44624839701414 127.600 > 121 124 Te 0.86216989428687 0.58333333333333 0.44624839701414 127.600 > 121 125 Te 0.36216989428687 0.91666666666667 0.44624839701414 127.600 > 121 126 Te 0.86216989428687 0.91666666666667 0.44624839701414 127.600 > 121 127 Te 0.36216989428687 0.25000000000000 0.94624839701414 127.600 > 121 128 Te 0.86216989428687 0.25000000000000 0.94624839701414 127.600 > 121 129 Te 0.36216989428687 0.58333333333333 0.94624839701414 127.600 > 121 130 Te 0.86216989428687 0.58333333333333 0.94624839701414 127.600 > 121 131 Te 0.36216989428687 0.91666666666667 0.94624839701414 127.600 > 121 132 Te 0.86216989428687 0.91666666666667 0.94624839701414 127.600 > 121 133 Te 0.11216989428687 0.25000000000000 0.30375160298586 127.600 > 133 134 Te 0.61216989428687 0.25000000000000 0.30375160298586 127.600 > 133 135 Te 0.11216989428687 0.58333333333333 0.30375160298586 127.600 > 133 136 Te 0.61216989428687 0.58333333333333 0.30375160298586 127.600 > 133 137 Te 0.11216989428687 0.91666666666667 0.30375160298586 127.600 > 133 138 Te 0.61216989428687 0.91666666666667 0.30375160298586 127.600 > 133 139 Te 0.11216989428687 0.25000000000000 0.80375160298586 127.600 > 133 140 Te 0.61216989428687 0.25000000000000 0.80375160298586 127.600 > 133 141 Te 0.11216989428687 0.58333333333333 0.80375160298586 127.600 > 133 142 Te 0.61216989428687 0.58333333333333 0.80375160298586 127.600 > 133 143 Te 0.11216989428687 0.91666666666667 0.80375160298586 127.600 > 133 144 Te 0.61216989428687 0.91666666666667 0.80375160298586 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6703697 0.0000000 0.0000000 0.0000000 5.9610166 0.0000000 0.0000000 0.0000000 5.6531577 -------------------------- Born effective charges -------------------------- 1 Li 0.8765732 0.0000000 0.0781983 0.0000000 0.9923876 0.0000000 0.0303325 0.0000000 0.9767607 2 Li 0.8765732 0.0000000 -0.0781983 0.0000000 0.9923876 0.0000000 -0.0303325 0.0000000 0.9767607 3 Li 0.8765732 0.0000000 0.0781983 0.0000000 0.9923876 0.0000000 0.0303325 0.0000000 0.9767607 4 Li 0.8765732 0.0000000 -0.0781983 0.0000000 0.9923876 0.0000000 -0.0303325 0.0000000 0.9767607 5 Na 1.2311586 0.0000000 0.0009407 0.0000000 1.2975602 0.0000000 0.0558329 0.0000000 1.1625095 6 Na 1.2311586 0.0000000 -0.0009407 0.0000000 1.2975602 0.0000000 -0.0558329 0.0000000 1.1625095 7 Na 1.2311586 0.0000000 -0.0009407 0.0000000 1.2975602 0.0000000 -0.0558329 0.0000000 1.1625095 8 Na 1.2311586 0.0000000 0.0009407 0.0000000 1.2975602 0.0000000 0.0558329 0.0000000 1.1625095 9 Te -2.1077318 0.0000000 -0.1229861 0.0000000 -2.2899479 0.0000000 -0.1742775 0.0000000 -2.1392701 10 Te -2.1077318 0.0000000 0.1229861 0.0000000 -2.2899479 0.0000000 0.1742775 0.0000000 -2.1392701 11 Te -2.1077318 0.0000000 0.1229861 0.0000000 -2.2899479 0.0000000 0.1742775 0.0000000 -2.1392701 12 Te -2.1077318 0.0000000 -0.1229861 0.0000000 -2.2899479 0.0000000 -0.1742775 0.0000000 -2.1392701 ---------------------------------------------------------------------------- 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[ 49, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.625335849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570781680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234834790000001 Atomic positions (fractional): 1 Li 0.64360428227135 0.25000000000000 0.07131794994474 6.941 2 Li 0.14360428227135 0.25000000000000 0.42868205005526 6.941 3 Li 0.35639571772865 0.75000000000000 0.92868205005526 6.941 4 Li 0.85639571772865 0.75000000000000 0.57131794994474 6.941 5 Na 0.48643578763836 0.75000000000000 0.31418965081495 22.990 6 Na 0.01356421236164 0.25000000000000 0.81418965081495 22.990 7 Na 0.98643578763836 0.75000000000000 0.18581034918505 22.990 8 Na 0.51356421236164 0.25000000000000 0.68581034918505 22.990 9 Te 0.77566021142626 0.25000000000000 0.39249679402829 127.600 10 Te 0.27566021142627 0.25000000000000 0.10750320597171 127.600 11 Te 0.72433978857374 0.75000000000000 0.89249679402829 127.600 12 Te 0.22433978857373 0.75000000000000 0.60750320597171 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.250671699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.712345039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.469669580000001 Atomic positions (fractional): 1 Li 0.32180214113568 0.08333333333333 0.03565897497237 6.941 > 1 2 Li 0.82180214113568 0.08333333333333 0.03565897497237 6.941 > 1 3 Li 0.32180214113568 0.41666666666667 0.03565897497237 6.941 > 1 4 Li 0.82180214113568 0.41666666666667 0.03565897497237 6.941 > 1 5 Li 0.32180214113568 0.75000000000000 0.03565897497237 6.941 > 1 6 Li 0.82180214113568 0.75000000000000 0.03565897497237 6.941 > 1 7 Li 0.32180214113568 0.08333333333333 0.53565897497237 6.941 > 1 8 Li 0.82180214113568 0.08333333333333 0.53565897497237 6.941 > 1 9 Li 0.32180214113568 0.41666666666667 0.53565897497237 6.941 > 1 10 Li 0.82180214113568 0.41666666666667 0.53565897497237 6.941 > 1 11 Li 0.32180214113568 0.75000000000000 0.53565897497237 6.941 > 1 12 Li 0.82180214113568 0.75000000000000 0.53565897497237 6.941 > 1 13 Li 0.07180214113568 0.08333333333333 0.21434102502763 6.941 > 13 14 Li 0.57180214113568 0.08333333333333 0.21434102502763 6.941 > 13 15 Li 0.07180214113568 0.41666666666667 0.21434102502763 6.941 > 13 16 Li 0.57180214113568 0.41666666666667 0.21434102502763 6.941 > 13 17 Li 0.07180214113568 0.75000000000000 0.21434102502763 6.941 > 13 18 Li 0.57180214113568 0.75000000000000 0.21434102502763 6.941 > 13 19 Li 0.07180214113568 0.08333333333333 0.71434102502763 6.941 > 13 20 Li 0.57180214113568 0.08333333333333 0.71434102502763 6.941 > 13 21 Li 0.07180214113568 0.41666666666667 0.71434102502763 6.941 > 13 22 Li 0.57180214113568 0.41666666666667 0.71434102502763 6.941 > 13 23 Li 0.07180214113568 0.75000000000000 0.71434102502763 6.941 > 13 24 Li 0.57180214113568 0.75000000000000 0.71434102502763 6.941 > 13 25 Li 0.17819785886432 0.25000000000000 0.46434102502763 6.941 > 25 26 Li 0.67819785886432 0.25000000000000 0.46434102502763 6.941 > 25 27 Li 0.17819785886432 0.58333333333333 0.46434102502763 6.941 > 25 28 Li 0.67819785886432 0.58333333333333 0.46434102502763 6.941 > 25 29 Li 0.17819785886432 0.91666666666667 0.46434102502763 6.941 > 25 30 Li 0.67819785886432 0.91666666666667 0.46434102502763 6.941 > 25 31 Li 0.17819785886432 0.25000000000000 0.96434102502763 6.941 > 25 32 Li 0.67819785886432 0.25000000000000 0.96434102502763 6.941 > 25 33 Li 0.17819785886432 0.58333333333333 0.96434102502763 6.941 > 25 34 Li 0.67819785886432 0.58333333333333 0.96434102502763 6.941 > 25 35 Li 0.17819785886432 0.91666666666667 0.96434102502763 6.941 > 25 36 Li 0.67819785886432 0.91666666666667 0.96434102502763 6.941 > 25 37 Li 0.42819785886432 0.25000000000000 0.28565897497237 6.941 > 37 38 Li 0.92819785886432 0.25000000000000 0.28565897497237 6.941 > 37 39 Li 0.42819785886432 0.58333333333333 0.28565897497237 6.941 > 37 40 Li 0.92819785886432 0.58333333333333 0.28565897497237 6.941 > 37 41 Li 0.42819785886432 0.91666666666667 0.28565897497237 6.941 > 37 42 Li 0.92819785886432 0.91666666666667 0.28565897497237 6.941 > 37 43 Li 0.42819785886432 0.25000000000000 0.78565897497237 6.941 > 37 44 Li 0.92819785886432 0.25000000000000 0.78565897497237 6.941 > 37 45 Li 0.42819785886432 0.58333333333333 0.78565897497237 6.941 > 37 46 Li 0.92819785886432 0.58333333333333 0.78565897497237 6.941 > 37 47 Li 0.42819785886432 0.91666666666667 0.78565897497237 6.941 > 37 48 Li 0.92819785886432 0.91666666666667 0.78565897497237 6.941 > 37 49 Na 0.24321789381918 0.25000000000000 0.15709482540748 22.990 > 49 50 Na 0.74321789381918 0.25000000000000 0.15709482540748 22.990 > 49 51 Na 0.24321789381918 0.58333333333333 0.15709482540748 22.990 > 49 52 Na 0.74321789381918 0.58333333333333 0.15709482540748 22.990 > 49 53 Na 0.24321789381918 0.91666666666667 0.15709482540748 22.990 > 49 54 Na 0.74321789381918 0.91666666666667 0.15709482540748 22.990 > 49 55 Na 0.24321789381918 0.25000000000000 0.65709482540748 22.990 > 49 56 Na 0.74321789381918 0.25000000000000 0.65709482540748 22.990 > 49 57 Na 0.24321789381918 0.58333333333333 0.65709482540748 22.990 > 49 58 Na 0.74321789381918 0.58333333333333 0.65709482540748 22.990 > 49 59 Na 0.24321789381918 0.91666666666667 0.65709482540748 22.990 > 49 60 Na 0.74321789381918 0.91666666666667 0.65709482540748 22.990 > 49 61 Na 0.00678210618082 0.08333333333333 0.40709482540748 22.990 > 61 62 Na 0.50678210618082 0.08333333333333 0.40709482540748 22.990 > 61 63 Na 0.00678210618082 0.41666666666667 0.40709482540748 22.990 > 61 64 Na 0.50678210618082 0.41666666666667 0.40709482540748 22.990 > 61 65 Na 0.00678210618082 0.75000000000000 0.40709482540748 22.990 > 61 66 Na 0.50678210618082 0.75000000000000 0.40709482540748 22.990 > 61 67 Na 0.00678210618082 0.08333333333333 0.90709482540748 22.990 > 61 68 Na 0.50678210618082 0.08333333333333 0.90709482540748 22.990 > 61 69 Na 0.00678210618082 0.41666666666667 0.90709482540748 22.990 > 61 70 Na 0.50678210618082 0.41666666666667 0.90709482540748 22.990 > 61 71 Na 0.00678210618082 0.75000000000000 0.90709482540748 22.990 > 61 72 Na 0.50678210618082 0.75000000000000 0.90709482540748 22.990 > 61 73 Na 0.49321789381918 0.25000000000000 0.09290517459252 22.990 > 73 74 Na 0.99321789381918 0.25000000000000 0.09290517459252 22.990 > 73 75 Na 0.49321789381918 0.58333333333333 0.09290517459252 22.990 > 73 76 Na 0.99321789381918 0.58333333333333 0.09290517459252 22.990 > 73 77 Na 0.49321789381918 0.91666666666667 0.09290517459252 22.990 > 73 78 Na 0.99321789381918 0.91666666666667 0.09290517459252 22.990 > 73 79 Na 0.49321789381918 0.25000000000000 0.59290517459252 22.990 > 73 80 Na 0.99321789381918 0.25000000000000 0.59290517459252 22.990 > 73 81 Na 0.49321789381918 0.58333333333333 0.59290517459252 22.990 > 73 82 Na 0.99321789381918 0.58333333333333 0.59290517459252 22.990 > 73 83 Na 0.49321789381918 0.91666666666667 0.59290517459252 22.990 > 73 84 Na 0.99321789381918 0.91666666666667 0.59290517459252 22.990 > 73 85 Na 0.25678210618082 0.08333333333333 0.34290517459252 22.990 > 85 86 Na 0.75678210618082 0.08333333333333 0.34290517459252 22.990 > 85 87 Na 0.25678210618082 0.41666666666667 0.34290517459252 22.990 > 85 88 Na 0.75678210618082 0.41666666666667 0.34290517459252 22.990 > 85 89 Na 0.25678210618082 0.75000000000000 0.34290517459252 22.990 > 85 90 Na 0.75678210618082 0.75000000000000 0.34290517459252 22.990 > 85 91 Na 0.25678210618082 0.08333333333333 0.84290517459252 22.990 > 85 92 Na 0.75678210618082 0.08333333333333 0.84290517459252 22.990 > 85 93 Na 0.25678210618082 0.41666666666667 0.84290517459252 22.990 > 85 94 Na 0.75678210618082 0.41666666666667 0.84290517459252 22.990 > 85 95 Na 0.25678210618082 0.75000000000000 0.84290517459252 22.990 > 85 96 Na 0.75678210618082 0.75000000000000 0.84290517459252 22.990 > 85 97 Te 0.38783010571313 0.08333333333333 0.19624839701414 127.600 > 97 98 Te 0.88783010571313 0.08333333333333 0.19624839701414 127.600 > 97 99 Te 0.38783010571313 0.41666666666667 0.19624839701414 127.600 > 97 100 Te 0.88783010571313 0.41666666666667 0.19624839701414 127.600 > 97 101 Te 0.38783010571313 0.75000000000000 0.19624839701414 127.600 > 97 102 Te 0.88783010571313 0.75000000000000 0.19624839701414 127.600 > 97 103 Te 0.38783010571313 0.08333333333333 0.69624839701414 127.600 > 97 104 Te 0.88783010571313 0.08333333333333 0.69624839701414 127.600 > 97 105 Te 0.38783010571313 0.41666666666667 0.69624839701414 127.600 > 97 106 Te 0.88783010571313 0.41666666666667 0.69624839701414 127.600 > 97 107 Te 0.38783010571313 0.75000000000000 0.69624839701414 127.600 > 97 108 Te 0.88783010571313 0.75000000000000 0.69624839701414 127.600 > 97 109 Te 0.13783010571313 0.08333333333333 0.05375160298586 127.600 > 109 110 Te 0.63783010571313 0.08333333333333 0.05375160298586 127.600 > 109 111 Te 0.13783010571313 0.41666666666667 0.05375160298586 127.600 > 109 112 Te 0.63783010571313 0.41666666666667 0.05375160298586 127.600 > 109 113 Te 0.13783010571313 0.75000000000000 0.05375160298586 127.600 > 109 114 Te 0.63783010571313 0.75000000000000 0.05375160298586 127.600 > 109 115 Te 0.13783010571313 0.08333333333333 0.55375160298586 127.600 > 109 116 Te 0.63783010571313 0.08333333333333 0.55375160298586 127.600 > 109 117 Te 0.13783010571313 0.41666666666667 0.55375160298586 127.600 > 109 118 Te 0.63783010571313 0.41666666666667 0.55375160298586 127.600 > 109 119 Te 0.13783010571313 0.75000000000000 0.55375160298586 127.600 > 109 120 Te 0.63783010571313 0.75000000000000 0.55375160298586 127.600 > 109 121 Te 0.36216989428687 0.25000000000000 0.44624839701414 127.600 > 121 122 Te 0.86216989428687 0.25000000000000 0.44624839701414 127.600 > 121 123 Te 0.36216989428687 0.58333333333333 0.44624839701414 127.600 > 121 124 Te 0.86216989428687 0.58333333333333 0.44624839701414 127.600 > 121 125 Te 0.36216989428687 0.91666666666667 0.44624839701414 127.600 > 121 126 Te 0.86216989428687 0.91666666666667 0.44624839701414 127.600 > 121 127 Te 0.36216989428687 0.25000000000000 0.94624839701414 127.600 > 121 128 Te 0.86216989428687 0.25000000000000 0.94624839701414 127.600 > 121 129 Te 0.36216989428687 0.58333333333333 0.94624839701414 127.600 > 121 130 Te 0.86216989428687 0.58333333333333 0.94624839701414 127.600 > 121 131 Te 0.36216989428687 0.91666666666667 0.94624839701414 127.600 > 121 132 Te 0.86216989428687 0.91666666666667 0.94624839701414 127.600 > 121 133 Te 0.11216989428687 0.25000000000000 0.30375160298586 127.600 > 133 134 Te 0.61216989428687 0.25000000000000 0.30375160298586 127.600 > 133 135 Te 0.11216989428687 0.58333333333333 0.30375160298586 127.600 > 133 136 Te 0.61216989428687 0.58333333333333 0.30375160298586 127.600 > 133 137 Te 0.11216989428687 0.91666666666667 0.30375160298586 127.600 > 133 138 Te 0.61216989428687 0.91666666666667 0.30375160298586 127.600 > 133 139 Te 0.11216989428687 0.25000000000000 0.80375160298586 127.600 > 133 140 Te 0.61216989428687 0.25000000000000 0.80375160298586 127.600 > 133 141 Te 0.11216989428687 0.58333333333333 0.80375160298586 127.600 > 133 142 Te 0.61216989428687 0.58333333333333 0.80375160298586 127.600 > 133 143 Te 0.11216989428687 0.91666666666667 0.80375160298586 127.600 > 133 144 Te 0.61216989428687 0.91666666666667 0.80375160298586 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6703697 0.0000000 0.0000000 0.0000000 5.9610166 0.0000000 0.0000000 0.0000000 5.6531577 -------------------------- Born effective charges -------------------------- 1 Li 0.8765732 0.0000000 0.0781983 0.0000000 0.9923876 0.0000000 0.0303325 0.0000000 0.9767607 2 Li 0.8765732 0.0000000 -0.0781983 0.0000000 0.9923876 0.0000000 -0.0303325 0.0000000 0.9767607 3 Li 0.8765732 0.0000000 0.0781983 0.0000000 0.9923876 0.0000000 0.0303325 0.0000000 0.9767607 4 Li 0.8765732 0.0000000 -0.0781983 0.0000000 0.9923876 0.0000000 -0.0303325 0.0000000 0.9767607 5 Na 1.2311586 0.0000000 0.0009407 0.0000000 1.2975602 0.0000000 0.0558329 0.0000000 1.1625095 6 Na 1.2311586 0.0000000 -0.0009407 0.0000000 1.2975602 0.0000000 -0.0558329 0.0000000 1.1625095 7 Na 1.2311586 0.0000000 -0.0009407 0.0000000 1.2975602 0.0000000 -0.0558329 0.0000000 1.1625095 8 Na 1.2311586 0.0000000 0.0009407 0.0000000 1.2975602 0.0000000 0.0558329 0.0000000 1.1625095 9 Te -2.1077318 0.0000000 -0.1229861 0.0000000 -2.2899479 0.0000000 -0.1742775 0.0000000 -2.1392701 10 Te -2.1077318 0.0000000 0.1229861 0.0000000 -2.2899479 0.0000000 0.1742775 0.0000000 -2.1392701 11 Te -2.1077318 0.0000000 0.1229861 0.0000000 -2.2899479 0.0000000 0.1742775 0.0000000 -2.1392701 12 Te -2.1077318 0.0000000 -0.1229861 0.0000000 -2.2899479 0.0000000 -0.1742775 0.0000000 -2.1392701 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 11 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 299, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 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 1.563 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 7.594 ( 0.000 0.000 0.000) 0.000 7.988 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.517 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 0.000) 0.000 8.861 ( 0.000 0.000 0.000) 0.000 9.016 ( 0.000 0.000 0.000) 0.000 9.067 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.850 ( 0.000 0.000 0.000) 0.000 9.850 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 19.620 0.000 0.000) 19.620 0.395 ( 20.415 0.000 0.000) 20.415 0.651 ( 33.551 0.000 0.000) 33.551 1.530 ( -3.214 0.000 0.000) 3.214 1.781 ( -5.914 0.000 0.000) 5.914 2.007 ( 1.688 0.000 0.000) 1.688 2.075 ( -9.895 0.000 0.000) 9.895 2.195 ( -0.161 0.000 0.000) 0.161 2.250 ( -11.829 0.000 0.000) 11.829 2.608 ( 2.741 0.000 0.000) 2.741 2.718 ( 9.110 0.000 0.000) 9.110 2.978 ( -3.056 0.000 0.000) 3.056 3.583 ( -0.384 0.000 0.000) 0.384 3.621 ( 2.476 0.000 0.000) 2.476 3.696 ( -1.480 0.000 0.000) 1.480 3.736 ( 2.036 0.000 0.000) 2.036 3.858 ( -0.191 0.000 0.000) 0.191 3.901 ( -1.066 0.000 0.000) 1.066 3.937 ( -1.047 0.000 0.000) 1.047 4.158 ( -0.494 0.000 0.000) 0.494 4.180 ( -2.413 0.000 0.000) 2.413 4.519 ( -7.395 0.000 0.000) 7.395 4.901 ( 4.656 0.000 0.000) 4.656 4.942 ( 1.566 0.000 0.000) 1.566 8.002 ( 1.427 0.000 0.000) 1.427 8.144 ( -0.178 0.000 0.000) 0.178 8.429 ( 0.139 0.000 0.000) 0.139 8.518 ( 0.013 0.000 0.000) 0.013 8.788 ( 0.856 0.000 0.000) 0.856 8.883 ( 2.308 0.000 0.000) 2.308 8.982 ( -2.540 0.000 0.000) 2.540 9.105 ( 2.910 0.000 0.000) 2.910 9.337 ( -0.928 0.000 0.000) 0.928 9.418 ( -8.154 0.000 0.000) 8.154 9.966 ( 9.456 0.000 0.000) 9.456 9.987 ( 5.928 0.000 0.000) 5.928 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 18.747 0.000 0.000) 18.747 0.752 ( 17.353 0.000 0.000) 17.353 1.193 ( 18.467 0.000 0.000) 18.467 1.493 ( 4.692 0.000 0.000) 4.692 1.618 ( -11.217 0.000 0.000) 11.217 1.887 ( -8.940 0.000 0.000) 8.940 2.044 ( -9.399 0.000 0.000) 9.399 2.054 ( 3.106 0.000 0.000) 3.106 2.187 ( -0.810 0.000 0.000) 0.810 2.572 ( -7.870 0.000 0.000) 7.870 2.860 ( 5.794 0.000 0.000) 5.794 2.939 ( -0.309 0.000 0.000) 0.309 3.579 ( 0.079 0.000 0.000) 0.079 3.660 ( -2.272 0.000 0.000) 2.272 3.682 ( 3.779 0.000 0.000) 3.779 3.793 ( 4.139 0.000 0.000) 4.139 3.856 ( 0.025 0.000 0.000) 0.025 3.871 ( -2.141 0.000 0.000) 2.141 3.911 ( -1.592 0.000 0.000) 1.592 4.114 ( -4.642 0.000 0.000) 4.642 4.155 ( 0.390 0.000 0.000) 0.390 4.373 ( -7.566 0.000 0.000) 7.566 4.977 ( 3.037 0.000 0.000) 3.037 4.977 ( 1.934 0.000 0.000) 1.934 8.039 ( 2.362 0.000 0.000) 2.362 8.139 ( -0.464 0.000 0.000) 0.464 8.437 ( 0.811 0.000 0.000) 0.811 8.513 ( -0.639 0.000 0.000) 0.639 8.811 ( 1.572 0.000 0.000) 1.572 8.934 ( -2.544 0.000 0.000) 2.544 8.944 ( 4.069 0.000 0.000) 4.069 9.162 ( 3.127 0.000 0.000) 3.127 9.267 ( -7.553 0.000 0.000) 7.553 9.312 ( -1.784 0.000 0.000) 1.784 10.119 ( 7.191 0.000 0.000) 7.191 10.136 ( 7.812 0.000 0.000) 7.812 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 12.298 0.000 0.000) 12.298 1.069 ( 17.212 0.000 0.000) 17.212 1.213 ( -7.138 0.000 0.000) 7.138 1.371 ( -14.832 0.000 0.000) 14.832 1.750 ( 6.607 0.000 0.000) 6.607 1.775 ( -2.445 0.000 0.000) 2.445 1.995 ( 11.300 0.000 0.000) 11.300 2.114 ( 3.031 0.000 0.000) 3.031 2.162 ( -1.969 0.000 0.000) 1.969 2.326 ( -17.395 0.000 0.000) 17.395 2.934 ( 2.164 0.000 0.000) 2.164 2.948 ( 0.393 0.000 0.000) 0.393 3.589 ( 1.036 0.000 0.000) 1.036 3.618 ( -2.037 0.000 0.000) 2.037 3.755 ( 3.837 0.000 0.000) 3.837 3.821 ( -3.146 0.000 0.000) 3.146 3.862 ( 0.696 0.000 0.000) 0.696 3.882 ( -1.402 0.000 0.000) 1.402 3.890 ( 6.067 0.000 0.000) 6.067 4.010 ( -6.280 0.000 0.000) 6.280 4.180 ( 2.442 0.000 0.000) 2.442 4.251 ( -5.211 0.000 0.000) 5.211 5.007 ( 1.080 0.000 0.000) 1.080 5.011 ( 0.711 0.000 0.000) 0.711 8.085 ( 2.376 0.000 0.000) 2.376 8.122 ( -1.471 0.000 0.000) 1.471 8.461 ( 1.652 0.000 0.000) 1.652 8.492 ( -1.543 0.000 0.000) 1.543 8.845 ( 2.075 0.000 0.000) 2.075 8.887 ( -2.377 0.000 0.000) 2.377 9.032 ( 5.202 0.000 0.000) 5.202 9.138 ( -6.217 0.000 0.000) 6.217 9.220 ( 2.953 0.000 0.000) 2.953 9.271 ( -2.486 0.000 0.000) 2.486 10.225 ( 3.529 0.000 0.000) 3.529 10.236 ( 2.502 0.000 0.000) 2.502 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 0.000 19.415 0.000) 19.415 0.456 ( 0.000 22.749 0.000) 22.749 0.699 ( 0.000 33.905 0.000) 33.905 1.589 ( 0.000 2.833 0.000) 2.833 1.908 ( 0.000 6.881 0.000) 6.881 2.063 ( 0.000 6.607 0.000) 6.607 2.193 ( 0.000 0.494 0.000) 0.494 2.270 ( 0.000 6.868 0.000) 6.868 2.424 ( 0.000 -0.004 0.000) 0.004 2.528 ( 0.000 -3.092 0.000) 3.092 2.554 ( 0.000 -0.433 0.000) 0.433 2.987 ( 0.000 -2.385 0.000) 2.385 3.537 ( 0.000 1.168 0.000) 1.168 3.606 ( 0.000 0.843 0.000) 0.843 3.690 ( 0.000 -2.079 0.000) 2.079 3.706 ( 0.000 -1.002 0.000) 1.002 3.887 ( 0.000 2.507 0.000) 2.507 3.939 ( 0.000 -0.753 0.000) 0.753 4.066 ( 0.000 -0.254 0.000) 0.254 4.143 ( 0.000 -2.074 0.000) 2.074 4.199 ( 0.000 -0.394 0.000) 0.394 4.558 ( 0.000 -4.731 0.000) 4.731 4.813 ( 0.000 -2.793 0.000) 2.793 4.944 ( 0.000 -1.709 0.000) 1.709 7.608 ( 0.000 1.340 0.000) 1.340 7.982 ( 0.000 -0.627 0.000) 0.627 8.131 ( 0.000 -1.480 0.000) 1.480 8.413 ( 0.000 -9.001 0.000) 9.001 8.813 ( 0.000 2.972 0.000) 2.972 8.859 ( 0.000 -0.253 0.000) 0.253 9.075 ( 0.000 0.538 0.000) 0.538 9.361 ( 0.000 -1.537 0.000) 1.537 9.565 ( 0.000 6.278 0.000) 6.278 9.801 ( 0.000 -4.519 0.000) 4.519 9.809 ( 0.000 -3.675 0.000) 3.675 9.928 ( 0.000 0.460 0.000) 0.460 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.14 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 13.530 12.880 0.000) 18.680 0.597 ( 12.868 16.766 0.000) 21.135 0.939 ( 21.776 24.509 0.000) 32.786 1.558 ( -3.156 2.907 0.000) 4.291 1.861 ( -5.366 7.559 0.000) 9.270 2.064 ( -2.974 3.502 0.000) 4.594 2.087 ( -5.581 3.107 0.000) 6.387 2.226 ( -8.915 0.170 0.000) 8.917 2.289 ( -2.837 6.362 0.000) 6.966 2.601 ( 2.520 -0.723 0.000) 2.622 2.684 ( 9.104 -3.151 0.000) 9.634 2.957 ( -2.688 -2.006 0.000) 3.355 3.543 ( 0.460 -0.799 0.000) 0.922 3.625 ( 1.841 0.216 0.000) 1.854 3.679 ( -0.962 -1.588 0.000) 1.857 3.723 ( 1.833 -0.875 0.000) 2.031 3.860 ( -2.786 0.008 0.000) 2.786 3.932 ( -0.771 -0.463 0.000) 0.900 3.932 ( -2.466 3.452 0.000) 4.242 4.177 ( -2.324 -0.333 0.000) 2.348 4.295 ( 3.339 4.038 0.000) 5.239 4.485 ( -6.373 -3.373 0.000) 7.210 4.860 ( 3.642 -4.127 0.000) 5.504 4.872 ( -2.996 -4.391 0.000) 5.315 7.854 ( 15.076 -15.265 0.000) 21.455 7.995 ( 1.368 -0.625 0.000) 1.504 8.154 ( 2.738 -2.450 0.000) 3.674 8.414 ( 0.015 -8.990 0.000) 8.990 8.820 ( 0.808 2.891 0.000) 3.001 8.878 ( 1.982 -0.469 0.000) 2.037 9.066 ( -1.117 0.833 0.000) 1.393 9.311 ( -5.024 -3.508 0.000) 6.127 9.509 ( -3.454 8.566 0.000) 9.236 9.618 ( -15.484 18.782 0.000) 24.342 9.918 ( 9.381 -4.365 0.000) 10.347 9.931 ( 5.543 -4.547 0.000) 7.169 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.29 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 16.337 7.750 0.000) 18.082 0.864 ( 14.256 10.376 0.000) 17.632 1.339 ( 11.579 13.999 0.000) 18.167 1.527 ( 7.134 3.663 0.000) 8.019 1.705 ( -10.927 8.061 0.000) 13.579 1.890 ( -8.948 0.581 0.000) 8.967 2.039 ( -8.648 -0.291 0.000) 8.653 2.116 ( 2.957 5.701 0.000) 6.422 2.268 ( -0.944 7.542 0.000) 7.601 2.569 ( -6.902 -0.144 0.000) 6.904 2.823 ( 5.607 -3.645 0.000) 6.688 2.920 ( -0.671 -1.859 0.000) 1.976 3.553 ( 0.710 -1.568 0.000) 1.721 3.638 ( -1.411 -1.774 0.000) 2.267 3.691 ( 3.213 0.563 0.000) 3.262 3.776 ( 3.629 -1.194 0.000) 3.821 3.831 ( -0.064 -1.271 0.000) 1.272 3.911 ( -1.345 0.031 0.000) 1.345 3.916 ( -0.531 4.522 0.000) 4.553 4.112 ( -4.585 -0.249 0.000) 4.592 4.276 ( -3.224 7.990 0.000) 8.615 4.359 ( -6.428 -1.405 0.000) 6.580 4.873 ( 2.028 -9.379 0.000) 9.596 4.917 ( 2.147 -5.823 0.000) 6.206 8.022 ( 4.130 -10.711 0.000) 11.480 8.027 ( 1.865 -0.967 0.000) 2.101 8.238 ( 5.435 -7.622 0.000) 9.361 8.409 ( -0.676 -8.904 0.000) 8.930 8.843 ( 1.641 2.745 0.000) 3.199 8.927 ( 2.885 -1.065 0.000) 3.075 9.027 ( -2.775 2.526 0.000) 3.752 9.202 ( -5.933 -3.780 0.000) 7.034 9.428 ( -4.955 18.815 0.000) 19.457 9.458 ( -2.240 10.444 0.000) 10.681 10.064 ( 7.378 -4.941 0.000) 8.880 10.086 ( 7.720 -4.598 0.000) 8.985 ======================= Grid point 10 (8/96) ======================= q-point: ( 0.43 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 9.746 6.124 0.000) 11.510 1.116 ( 12.195 3.855 0.000) 12.790 1.319 ( -2.682 10.040 0.000) 10.392 1.469 ( -13.572 8.959 0.000) 16.263 1.765 ( 3.375 1.759 0.000) 3.806 1.776 ( -2.518 0.416 0.000) 2.552 2.019 ( 12.015 2.861 0.000) 12.351 2.169 ( 1.759 4.896 0.000) 5.202 2.245 ( -1.270 7.678 0.000) 7.783 2.357 ( -14.330 3.418 0.000) 14.732 2.896 ( 2.346 -3.689 0.000) 4.372 2.918 ( -0.220 -2.926 0.000) 2.934 3.573 ( 1.374 -1.247 0.000) 1.855 3.604 ( -1.905 -1.198 0.000) 2.250 3.762 ( 3.735 0.443 0.000) 3.761 3.807 ( -0.685 -1.506 0.000) 1.655 3.886 ( 3.738 1.056 0.000) 3.884 3.889 ( -0.737 0.914 0.000) 1.175 3.901 ( 0.792 2.731 0.000) 2.843 4.009 ( -6.270 -0.226 0.000) 6.274 4.232 ( -0.602 4.070 0.000) 4.115 4.262 ( -3.602 0.885 0.000) 3.710 4.915 ( 1.943 -8.836 0.000) 9.047 4.936 ( -0.160 -7.365 0.000) 7.367 8.057 ( 1.074 -2.321 0.000) 2.558 8.062 ( 0.713 -5.146 0.000) 5.195 8.328 ( 3.926 -8.953 0.000) 9.776 8.384 ( -2.118 -8.821 0.000) 9.072 8.883 ( 2.587 2.720 0.000) 3.754 8.937 ( -2.671 1.924 0.000) 3.292 9.021 ( 3.213 -0.302 0.000) 3.227 9.100 ( -4.887 -2.507 0.000) 5.492 9.394 ( 0.403 13.992 0.000) 13.998 9.419 ( -1.885 11.643 0.000) 11.795 10.173 ( 3.614 -4.815 0.000) 6.021 10.185 ( 2.448 -4.735 0.000) 5.331 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 19.094 0.000) 19.094 0.899 ( 0.000 21.627 0.000) 21.627 1.300 ( 0.000 23.896 0.000) 23.896 1.705 ( 0.000 10.962 0.000) 10.962 2.076 ( 0.000 8.907 0.000) 8.907 2.183 ( 0.000 2.151 0.000) 2.151 2.264 ( 0.000 9.378 0.000) 9.378 2.377 ( 0.000 -2.119 0.000) 2.119 2.417 ( 0.000 -0.844 0.000) 0.844 2.511 ( 0.000 6.932 0.000) 6.932 2.540 ( 0.000 -1.025 0.000) 1.025 2.927 ( 0.000 -3.352 0.000) 3.352 3.570 ( 0.000 2.011 0.000) 2.011 3.626 ( 0.000 0.959 0.000) 0.959 3.633 ( 0.000 -3.424 0.000) 3.424 3.679 ( 0.000 -1.600 0.000) 1.600 3.921 ( 0.000 -1.036 0.000) 1.036 3.945 ( 0.000 2.666 0.000) 2.666 4.069 ( 0.000 0.940 0.000) 0.940 4.090 ( 0.000 -2.981 0.000) 2.981 4.185 ( 0.000 -1.235 0.000) 1.235 4.431 ( 0.000 -7.501 0.000) 7.501 4.726 ( 0.000 -5.976 0.000) 5.976 4.890 ( 0.000 -3.791 0.000) 3.791 7.646 ( 0.000 2.401 0.000) 2.401 7.965 ( 0.000 -0.982 0.000) 0.982 8.089 ( 0.000 -2.727 0.000) 2.727 8.217 ( 0.000 -9.814 0.000) 9.814 8.850 ( 0.000 -0.635 0.000) 0.635 8.871 ( 0.000 2.064 0.000) 2.064 9.070 ( 0.000 -1.522 0.000) 1.522 9.265 ( 0.000 -7.147 0.000) 7.147 9.701 ( 0.000 -4.394 0.000) 4.394 9.731 ( 0.000 -3.291 0.000) 3.291 9.740 ( 0.000 9.470 0.000) 9.470 9.939 ( 0.000 0.450 0.000) 0.450 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.14 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 6.194 15.492 0.000) 16.684 0.967 ( 6.727 19.310 0.000) 20.448 1.434 ( 12.782 19.906 0.000) 23.656 1.679 ( -2.602 12.325 0.000) 12.597 2.029 ( -6.568 6.184 0.000) 9.021 2.112 ( -6.380 5.435 0.000) 8.381 2.205 ( -10.183 -1.857 0.000) 10.351 2.230 ( -1.079 8.342 0.000) 8.412 2.471 ( 0.046 10.539 0.000) 10.540 2.582 ( 2.420 -0.908 0.000) 2.584 2.603 ( 7.471 -4.537 0.000) 8.741 2.906 ( -1.886 -2.836 0.000) 3.406 3.556 ( -1.181 1.635 0.000) 2.017 3.612 ( -0.788 -2.113 0.000) 2.255 3.654 ( 1.703 -0.225 0.000) 1.717 3.702 ( 2.345 -1.226 0.000) 2.646 3.870 ( -4.598 0.971 0.000) 4.700 3.921 ( -0.139 -0.671 0.000) 0.685 4.014 ( -0.261 4.511 0.000) 4.519 4.163 ( -2.353 -1.333 0.000) 2.704 4.272 ( 9.630 -4.678 0.000) 10.706 4.392 ( -3.592 -5.614 0.000) 6.665 4.742 ( 1.251 -7.509 0.000) 7.612 4.798 ( -8.411 -3.529 0.000) 9.121 7.725 ( 7.159 -1.157 0.000) 7.252 7.980 ( 1.406 -0.873 0.000) 1.655 8.100 ( 1.177 -3.108 0.000) 3.324 8.218 ( 0.105 -9.765 0.000) 9.766 8.864 ( 1.391 -0.963 0.000) 1.692 8.875 ( 0.392 1.718 0.000) 1.763 9.065 ( -0.594 -1.414 0.000) 1.534 9.211 ( -4.679 -6.078 0.000) 7.670 9.678 ( -0.987 5.659 0.000) 5.744 9.776 ( 2.296 -0.546 0.000) 2.360 9.840 ( 7.915 -0.855 0.000) 7.961 9.884 ( -2.635 1.736 0.000) 3.155 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 11.393 9.253 0.000) 14.677 1.121 ( 8.756 14.518 0.000) 16.954 1.592 ( -2.897 7.247 0.000) 7.804 1.730 ( 12.818 17.751 0.000) 21.895 1.855 ( -10.061 3.874 0.000) 10.781 1.957 ( -9.871 8.099 0.000) 12.768 2.047 ( -4.944 2.281 0.000) 5.445 2.251 ( 2.569 6.984 0.000) 7.441 2.459 ( -1.132 10.983 0.000) 11.041 2.578 ( -3.298 1.566 0.000) 3.651 2.723 ( 5.096 -6.175 0.000) 8.006 2.871 ( -1.682 -2.834 0.000) 3.295 3.541 ( -0.156 0.422 0.000) 0.450 3.598 ( -0.790 -2.147 0.000) 2.288 3.701 ( 3.306 0.328 0.000) 3.322 3.761 ( 3.377 -0.510 0.000) 3.415 3.824 ( -0.142 0.396 0.000) 0.420 3.912 ( -0.606 0.010 0.000) 0.606 4.016 ( -0.156 5.052 0.000) 5.054 4.097 ( -4.587 -1.415 0.000) 4.800 4.321 ( -3.448 -2.294 0.000) 4.142 4.377 ( -0.245 0.929 0.000) 0.961 4.661 ( -3.281 -10.289 0.000) 10.800 4.756 ( -0.017 -9.943 0.000) 9.943 7.864 ( 6.897 -4.167 0.000) 8.058 8.008 ( 1.219 -0.901 0.000) 1.516 8.132 ( 2.127 -4.455 0.000) 4.937 8.217 ( -0.274 -9.464 0.000) 9.468 8.887 ( 0.943 0.756 0.000) 1.209 8.897 ( 1.934 -1.872 0.000) 2.691 9.047 ( -1.319 -0.749 0.000) 1.517 9.123 ( -4.300 -4.018 0.000) 5.885 9.662 ( -0.746 8.752 0.000) 8.784 9.718 ( -4.652 9.978 0.000) 11.009 9.960 ( 6.959 -4.333 0.000) 8.197 9.988 ( 7.046 -3.856 0.000) 8.033 ======================= Grid point 17 (12/96) ======================= q-point: ( 0.43 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 8.937 5.217 0.000) 10.348 1.252 ( 3.837 8.869 0.000) 9.663 1.552 ( 0.945 11.815 0.000) 11.852 1.670 ( -9.914 9.654 0.000) 13.838 1.805 ( -3.979 2.628 0.000) 4.769 1.812 ( -2.592 2.120 0.000) 3.348 2.144 ( 12.218 10.477 0.000) 16.095 2.287 ( -0.682 6.891 0.000) 6.925 2.434 ( -1.148 10.588 0.000) 10.650 2.472 ( -6.327 7.960 0.000) 10.168 2.796 ( 2.939 -5.997 0.000) 6.679 2.839 ( -1.826 -4.603 0.000) 4.952 3.552 ( 1.207 -0.575 0.000) 1.337 3.578 ( -1.317 -1.249 0.000) 1.815 3.766 ( 2.752 -0.080 0.000) 2.753 3.788 ( -0.035 -0.333 0.000) 0.335 3.885 ( 5.531 -0.502 0.000) 5.554 3.919 ( 2.163 1.653 0.000) 2.723 3.986 ( -3.352 4.539 0.000) 5.643 3.997 ( -5.924 -0.924 0.000) 5.996 4.277 ( -0.940 0.391 0.000) 1.018 4.303 ( -4.078 2.512 0.000) 4.790 4.683 ( 3.260 -13.608 0.000) 13.993 4.737 ( -2.085 -12.021 0.000) 12.201 7.968 ( 4.007 -3.455 0.000) 5.291 8.013 ( -0.906 -1.770 0.000) 1.988 8.173 ( 2.075 -6.574 0.000) 6.894 8.204 ( -1.181 -8.473 0.000) 8.555 8.910 ( 1.328 -0.786 0.000) 1.543 8.923 ( 0.377 -2.488 0.000) 2.517 9.029 ( -0.001 -0.020 0.000) 0.020 9.056 ( -2.702 -1.801 0.000) 3.248 9.651 ( -0.299 10.418 0.000) 10.423 9.660 ( -1.543 11.322 0.000) 11.427 10.066 ( 3.584 -4.872 0.000) 6.049 10.080 ( 2.250 -4.762 0.000) 5.267 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 18.174 0.000) 18.174 1.308 ( 0.000 19.227 0.000) 19.227 1.579 ( 0.000 7.398 0.000) 7.398 2.068 ( 0.000 20.707 0.000) 20.707 2.214 ( 0.000 3.897 0.000) 3.897 2.214 ( 0.000 1.781 0.000) 1.781 2.255 ( 0.000 -7.716 0.000) 7.716 2.391 ( 0.000 -0.924 0.000) 0.924 2.477 ( 0.000 10.712 0.000) 10.712 2.515 ( 0.000 -1.418 0.000) 1.418 2.714 ( 0.000 10.621 0.000) 10.621 2.870 ( 0.000 -1.938 0.000) 1.938 3.564 ( 0.000 -3.254 0.000) 3.254 3.610 ( 0.000 1.737 0.000) 1.737 3.640 ( 0.000 0.358 0.000) 0.358 3.648 ( 0.000 -1.378 0.000) 1.378 3.901 ( 0.000 -0.946 0.000) 0.946 3.973 ( 0.000 0.261 0.000) 0.261 4.033 ( 0.000 -2.628 0.000) 2.628 4.121 ( 0.000 4.168 0.000) 4.168 4.128 ( 0.000 -5.237 0.000) 5.237 4.299 ( 0.000 -4.472 0.000) 4.472 4.584 ( 0.000 -7.933 0.000) 7.933 4.792 ( 0.000 -5.977 0.000) 5.977 7.700 ( 0.000 2.935 0.000) 2.935 7.943 ( 0.000 -1.270 0.000) 1.270 8.026 ( 0.000 -3.506 0.000) 3.506 8.046 ( 0.000 -7.040 0.000) 7.040 8.834 ( 0.000 -1.003 0.000) 1.003 8.869 ( 0.000 -2.418 0.000) 2.418 9.004 ( 0.000 -4.888 0.000) 4.888 9.104 ( 0.000 -8.582 0.000) 8.582 9.666 ( 0.000 1.387 0.000) 1.387 9.704 ( 0.000 0.730 0.000) 0.730 9.901 ( 0.000 6.255 0.000) 6.255 9.942 ( 0.000 -0.248 0.000) 0.248 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.14 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.578 15.506 0.000) 15.517 1.340 ( 3.213 17.791 0.000) 18.079 1.651 ( 5.998 6.843 0.000) 9.099 2.021 ( -5.288 9.294 0.000) 10.693 2.083 ( -9.296 1.609 0.000) 9.434 2.207 ( -0.576 8.756 0.000) 8.774 2.267 ( 0.720 6.545 0.000) 6.584 2.355 ( -7.318 2.915 0.000) 7.877 2.486 ( 6.493 -5.137 0.000) 8.279 2.597 ( 4.120 3.571 0.000) 5.453 2.704 ( -1.060 10.602 0.000) 10.655 2.860 ( -1.088 -1.360 0.000) 1.741 3.561 ( -0.186 -2.461 0.000) 2.468 3.594 ( -1.499 1.901 0.000) 2.421 3.656 ( 1.654 -0.055 0.000) 1.655 3.676 ( 2.817 -1.293 0.000) 3.100 3.893 ( -4.102 1.225 0.000) 4.281 3.906 ( 0.318 -0.848 0.000) 0.906 4.098 ( 1.421 2.603 0.000) 2.965 4.109 ( -2.040 -4.518 0.000) 4.957 4.166 ( 5.929 -3.870 0.000) 7.080 4.290 ( -0.845 -3.776 0.000) 3.869 4.575 ( -0.958 -8.788 0.000) 8.840 4.714 ( -7.931 -5.066 0.000) 9.411 7.740 ( 4.004 1.958 0.000) 4.457 7.960 ( 1.648 -1.150 0.000) 2.009 8.033 ( 0.689 -3.545 0.000) 3.612 8.049 ( 0.276 -6.913 0.000) 6.919 8.840 ( 0.679 -1.353 0.000) 1.514 8.864 ( -0.370 -2.689 0.000) 2.714 9.000 ( -0.422 -4.903 0.000) 4.921 9.079 ( -2.175 -7.122 0.000) 7.447 9.709 ( 3.747 1.256 0.000) 3.952 9.757 ( 4.977 0.355 0.000) 4.990 9.921 ( 2.241 5.520 0.000) 5.957 9.925 ( -1.368 1.357 0.000) 1.927 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.29 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 5.475 10.329 0.000) 11.690 1.410 ( 3.407 13.909 0.000) 14.321 1.732 ( 1.660 7.096 0.000) 7.288 1.904 ( -8.523 2.215 0.000) 8.806 1.913 ( -4.843 0.476 0.000) 4.866 2.112 ( -12.571 5.254 0.000) 13.625 2.270 ( 6.656 18.301 0.000) 19.474 2.362 ( 3.801 3.667 0.000) 5.282 2.589 ( 4.173 -6.377 0.000) 7.621 2.650 ( 1.462 5.517 0.000) 5.707 2.681 ( -1.007 10.486 0.000) 10.534 2.826 ( -2.632 -0.954 0.000) 2.800 3.560 ( 0.140 -1.407 0.000) 1.414 3.565 ( -1.313 1.703 0.000) 2.150 3.700 ( 3.038 -0.501 0.000) 3.079 3.744 ( 3.962 -1.321 0.000) 4.176 3.843 ( -1.262 1.284 0.000) 1.801 3.907 ( 0.042 -0.668 0.000) 0.669 4.055 ( -3.597 -2.765 0.000) 4.537 4.104 ( -0.583 3.396 0.000) 3.446 4.274 ( -0.665 -2.275 0.000) 2.370 4.287 ( 6.178 -8.227 0.000) 10.288 4.524 ( -11.222 -3.957 0.000) 11.899 4.546 ( -2.219 -10.463 0.000) 10.695 7.833 ( 5.415 0.227 0.000) 5.419 7.991 ( 1.135 -0.877 0.000) 1.434 8.050 ( 1.000 -3.778 0.000) 3.908 8.055 ( 0.390 -6.558 0.000) 6.569 8.855 ( 0.758 -2.247 0.000) 2.371 8.858 ( -0.171 -3.169 0.000) 3.173 8.990 ( -0.478 -4.677 0.000) 4.701 9.037 ( -2.076 -5.041 0.000) 5.452 9.773 ( 2.586 3.161 0.000) 4.084 9.833 ( 1.133 2.389 0.000) 2.644 9.933 ( 3.716 1.582 0.000) 4.039 9.982 ( 3.750 2.745 0.000) 4.648 ======================= Grid point 24 (16/96) ======================= q-point: ( 0.43 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 7.367 6.456 0.000) 9.795 1.426 ( -2.568 8.233 0.000) 8.624 1.755 ( 3.009 7.124 0.000) 7.734 1.810 ( -0.903 3.658 0.000) 3.768 1.843 ( -3.144 2.651 0.000) 4.112 1.885 ( -10.511 5.896 0.000) 12.052 2.403 ( 5.490 12.705 0.000) 13.841 2.427 ( 2.287 5.479 0.000) 5.937 2.624 ( 0.393 5.022 0.000) 5.037 2.649 ( -1.502 9.129 0.000) 9.252 2.699 ( 2.932 0.763 0.000) 3.030 2.764 ( -3.733 -1.590 0.000) 4.057 3.553 ( 0.099 0.665 0.000) 0.672 3.560 ( -0.310 -0.458 0.000) 0.553 3.757 ( 2.393 -0.957 0.000) 2.577 3.782 ( -0.314 -0.694 0.000) 0.762 3.870 ( 4.121 -0.767 0.000) 4.192 3.925 ( 1.159 -1.338 0.000) 1.771 3.988 ( -1.748 0.179 0.000) 1.758 4.058 ( -4.831 2.071 0.000) 5.256 4.273 ( 0.838 -0.808 0.000) 1.164 4.326 ( -5.106 -0.119 0.000) 5.108 4.412 ( 3.793 -12.408 0.000) 12.975 4.490 ( -3.708 -11.743 0.000) 12.314 7.927 ( 4.310 -0.964 0.000) 4.417 7.986 ( -1.809 -1.242 0.000) 2.195 8.065 ( 0.457 -5.282 0.000) 5.301 8.065 ( 0.479 -4.298 0.000) 4.324 8.860 ( 0.267 -3.457 0.000) 3.468 8.863 ( 0.043 -3.203 0.000) 3.203 8.988 ( 0.366 -4.092 0.000) 4.109 9.005 ( -1.365 -4.036 0.000) 4.261 9.807 ( 1.214 5.332 0.000) 5.468 9.825 ( -0.908 5.497 0.000) 5.571 10.014 ( 3.319 -0.109 0.000) 3.321 10.035 ( 1.201 0.412 0.000) 1.270 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 0.000 16.514 0.000) 16.514 1.656 ( 0.000 15.628 0.000) 15.628 1.699 ( 0.000 5.531 0.000) 5.531 2.097 ( 0.000 -7.944 0.000) 7.944 2.216 ( 0.000 -5.160 0.000) 5.160 2.217 ( 0.000 -3.157 0.000) 3.157 2.260 ( 0.000 2.848 0.000) 2.848 2.477 ( 0.000 -2.640 0.000) 2.640 2.566 ( 0.000 16.628 0.000) 16.628 2.663 ( 0.000 7.614 0.000) 7.614 2.850 ( 0.000 -0.562 0.000) 0.562 2.892 ( 0.000 6.550 0.000) 6.550 3.518 ( 0.000 -0.925 0.000) 0.925 3.629 ( 0.000 -0.461 0.000) 0.461 3.633 ( 0.000 0.585 0.000) 0.585 3.634 ( 0.000 -1.079 0.000) 1.079 3.885 ( 0.000 -0.617 0.000) 0.617 3.970 ( 0.000 -0.306 0.000) 0.306 3.990 ( 0.000 -1.642 0.000) 1.642 3.998 ( 0.000 -6.446 0.000) 6.446 4.221 ( 0.000 5.733 0.000) 5.733 4.257 ( 0.000 -0.463 0.000) 0.463 4.431 ( 0.000 -6.916 0.000) 6.916 4.656 ( 0.000 -7.582 0.000) 7.582 7.759 ( 0.000 2.998 0.000) 2.998 7.916 ( 0.000 -1.328 0.000) 1.328 7.940 ( 0.000 -3.657 0.000) 3.657 7.954 ( 0.000 -3.683 0.000) 3.683 8.802 ( 0.000 -3.310 0.000) 3.310 8.813 ( 0.000 -0.917 0.000) 0.917 8.901 ( 0.000 -4.856 0.000) 4.856 8.939 ( 0.000 -7.593 0.000) 7.593 9.744 ( 0.000 5.687 0.000) 5.687 9.748 ( 0.000 3.258 0.000) 3.258 9.925 ( 0.000 -1.465 0.000) 1.465 9.978 ( 0.000 1.347 0.000) 1.347 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.14 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -3.762 13.392 0.000) 13.910 1.663 ( 0.539 14.468 0.000) 14.478 1.787 ( 6.395 7.153 0.000) 9.594 1.983 ( -7.475 -5.769 0.000) 9.443 2.109 ( -8.549 0.507 0.000) 8.564 2.306 ( 2.114 -1.597 0.000) 2.649 2.313 ( 6.126 -6.434 0.000) 8.884 2.374 ( -8.508 -0.247 0.000) 8.512 2.593 ( 2.806 16.317 0.000) 16.556 2.707 ( 3.382 5.975 0.000) 6.865 2.854 ( 0.140 0.367 0.000) 0.393 2.883 ( -0.850 6.832 0.000) 6.885 3.528 ( 0.911 -0.564 0.000) 1.071 3.624 ( -0.900 0.999 0.000) 1.344 3.643 ( 1.003 -1.415 0.000) 1.734 3.654 ( 2.363 -0.893 0.000) 2.526 3.888 ( 0.169 -0.814 0.000) 0.832 3.916 ( -3.085 1.025 0.000) 3.250 4.000 ( 0.114 -5.430 0.000) 5.431 4.039 ( 2.673 -4.268 0.000) 5.036 4.216 ( -0.403 4.977 0.000) 4.993 4.249 ( -0.749 -0.669 0.000) 1.005 4.414 ( -1.777 -6.978 0.000) 7.201 4.597 ( -6.066 -6.618 0.000) 8.977 7.787 ( 2.774 2.561 0.000) 3.776 7.934 ( 1.676 -1.548 0.000) 2.281 7.948 ( 0.752 -3.202 0.000) 3.289 7.962 ( 0.888 -3.454 0.000) 3.566 8.797 ( -0.374 -3.144 0.000) 3.166 8.814 ( 0.016 -1.217 0.000) 1.217 8.895 ( -0.514 -4.942 0.000) 4.969 8.933 ( -0.569 -7.139 0.000) 7.162 9.778 ( 3.216 5.165 0.000) 6.084 9.792 ( 4.225 2.790 0.000) 5.063 9.933 ( 0.878 -0.532 0.000) 1.026 9.993 ( 1.628 1.391 0.000) 2.141 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.29 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.876 9.943 0.000) 9.981 1.658 ( -1.866 10.828 0.000) 10.987 1.817 ( -3.916 -1.580 0.000) 4.223 1.936 ( 3.231 5.638 0.000) 6.498 1.944 ( -7.885 1.308 0.000) 7.993 2.167 ( -10.203 1.515 0.000) 10.315 2.378 ( 3.333 -2.116 0.000) 3.948 2.405 ( 3.586 -6.552 0.000) 7.469 2.668 ( 4.993 14.604 0.000) 15.434 2.767 ( 2.819 5.484 0.000) 6.166 2.847 ( -0.908 2.533 0.000) 2.691 2.862 ( -1.399 7.224 0.000) 7.358 3.547 ( 1.020 0.130 0.000) 1.028 3.601 ( -1.454 1.753 0.000) 2.278 3.674 ( 2.274 -2.225 0.000) 3.181 3.709 ( 3.112 -2.107 0.000) 3.759 3.869 ( -1.710 1.331 0.000) 2.167 3.888 ( 0.007 -0.901 0.000) 0.901 3.994 ( -0.952 -3.239 0.000) 3.376 4.072 ( 0.319 -6.596 0.000) 6.604 4.215 ( 0.622 2.211 0.000) 2.297 4.237 ( -0.268 -1.214 0.000) 1.243 4.369 ( -2.901 -6.888 0.000) 7.474 4.449 ( -8.804 -4.060 0.000) 9.695 7.852 ( 3.869 1.458 0.000) 4.134 7.960 ( 0.518 -2.817 0.000) 2.864 7.971 ( 1.837 -1.346 0.000) 2.277 7.983 ( 1.148 -2.955 0.000) 3.171 8.792 ( -0.090 -2.822 0.000) 2.823 8.813 ( -0.193 -1.891 0.000) 1.901 8.886 ( -0.339 -5.105 0.000) 5.116 8.919 ( -0.923 -6.344 0.000) 6.411 9.845 ( 3.505 4.534 0.000) 5.731 9.875 ( 3.487 2.389 0.000) 4.227 9.966 ( 3.030 0.941 0.000) 3.173 10.032 ( 2.129 1.211 0.000) 2.450 ======================= Grid point 31 (20/96) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 5.336 7.060 0.000) 8.849 1.576 ( -6.296 6.864 0.000) 9.314 1.774 ( 0.349 -2.314 0.000) 2.340 1.829 ( -4.846 -0.967 0.000) 4.942 1.986 ( 1.761 8.850 0.000) 9.024 2.028 ( -4.014 7.697 0.000) 8.681 2.432 ( 2.011 -4.295 0.000) 4.742 2.445 ( 0.671 -5.918 0.000) 5.956 2.762 ( 4.409 10.811 0.000) 11.675 2.808 ( 1.497 5.887 0.000) 6.074 2.822 ( -1.902 6.415 0.000) 6.691 2.835 ( -1.388 7.024 0.000) 7.160 3.563 ( 0.702 0.825 0.000) 1.083 3.577 ( -0.942 1.655 0.000) 1.904 3.720 ( 2.228 -2.933 0.000) 3.683 3.744 ( 0.056 -3.086 0.000) 3.086 3.865 ( 1.522 0.383 0.000) 1.570 3.893 ( -0.140 -1.212 0.000) 1.220 3.976 ( 0.443 -1.732 0.000) 1.788 4.035 ( -4.047 -4.630 0.000) 6.149 4.247 ( 1.549 -1.544 0.000) 2.187 4.248 ( 2.816 -2.943 0.000) 4.073 4.308 ( -5.363 -1.696 0.000) 5.625 4.309 ( -3.345 -5.872 0.000) 6.758 7.919 ( 2.935 0.045 0.000) 2.936 7.956 ( -1.024 -1.430 0.000) 1.758 7.998 ( 0.786 -1.926 0.000) 2.080 8.000 ( 0.503 -2.443 0.000) 2.494 8.795 ( 0.401 -2.632 0.000) 2.663 8.805 ( -0.556 -2.442 0.000) 2.505 8.887 ( 0.478 -5.306 0.000) 5.328 8.901 ( -0.940 -5.719 0.000) 5.796 9.896 ( 1.734 4.330 0.000) 4.665 9.908 ( 0.414 3.605 0.000) 3.629 10.031 ( 2.963 0.775 0.000) 3.062 10.058 ( 0.230 0.778 0.000) 0.812 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.000 13.659 0.000) 13.659 1.812 ( 0.000 5.902 0.000) 5.902 1.925 ( 0.000 11.361 0.000) 11.361 1.948 ( 0.000 -6.630 0.000) 6.630 2.049 ( 0.000 -10.676 0.000) 10.676 2.110 ( 0.000 -7.342 0.000) 7.342 2.328 ( 0.000 3.924 0.000) 3.924 2.409 ( 0.000 -3.998 0.000) 3.998 2.775 ( 0.000 3.800 0.000) 3.800 2.828 ( 0.000 -1.818 0.000) 1.818 2.843 ( 0.000 10.026 0.000) 10.026 2.952 ( 0.000 -0.963 0.000) 0.963 3.534 ( 0.000 2.359 0.000) 2.359 3.593 ( 0.000 -2.948 0.000) 2.948 3.629 ( 0.000 0.277 0.000) 0.277 3.635 ( 0.000 -0.253 0.000) 0.253 3.879 ( 0.000 0.224 0.000) 0.224 3.905 ( 0.000 -2.738 0.000) 2.738 3.965 ( 0.000 -0.144 0.000) 0.144 3.968 ( 0.000 -0.561 0.000) 0.561 4.267 ( 0.000 1.502 0.000) 1.502 4.321 ( 0.000 -4.045 0.000) 4.045 4.348 ( 0.000 7.060 0.000) 7.060 4.499 ( 0.000 -7.962 0.000) 7.962 7.819 ( 0.000 3.053 0.000) 3.053 7.883 ( 0.000 -3.387 0.000) 3.387 7.895 ( 0.000 -0.686 0.000) 0.686 7.896 ( 0.000 -0.963 0.000) 0.963 8.767 ( 0.000 0.209 0.000) 0.209 8.804 ( 0.000 0.142 0.000) 0.142 8.815 ( 0.000 -4.555 0.000) 4.555 8.827 ( 0.000 -2.383 0.000) 2.383 9.819 ( 0.000 3.568 0.000) 3.568 9.865 ( 0.000 5.839 0.000) 5.839 9.883 ( 0.000 -2.747 0.000) 2.747 9.958 ( 0.000 -3.140 0.000) 3.140 ======================= Grid point 36 (22/96) ======================= q-point: ( 0.14 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -6.337 9.945 0.000) 11.792 1.830 ( -6.527 -6.873 0.000) 9.479 1.910 ( -1.870 10.318 0.000) 10.487 1.967 ( 7.263 8.333 0.000) 11.054 2.068 ( -4.960 -5.216 0.000) 7.198 2.150 ( 6.502 -9.167 0.000) 11.239 2.294 ( -2.807 1.289 0.000) 3.089 2.341 ( -5.477 -2.651 0.000) 6.085 2.803 ( 2.528 3.546 0.000) 4.355 2.850 ( 1.844 -1.199 0.000) 2.200 2.859 ( 1.617 9.348 0.000) 9.487 2.954 ( 0.101 -0.275 0.000) 0.293 3.544 ( 0.979 2.109 0.000) 2.325 3.598 ( 0.606 -2.881 0.000) 2.944 3.635 ( 0.054 0.271 0.000) 0.276 3.641 ( 1.131 -0.401 0.000) 1.200 3.882 ( 0.312 0.548 0.000) 0.630 3.916 ( 0.984 -2.895 0.000) 3.058 3.937 ( -1.981 1.275 0.000) 2.356 3.973 ( -0.259 -2.449 0.000) 2.462 4.256 ( -1.125 1.358 0.000) 1.763 4.306 ( -1.494 -3.842 0.000) 4.122 4.327 ( -2.118 6.150 0.000) 6.505 4.459 ( -4.061 -7.002 0.000) 8.094 7.839 ( 2.038 2.740 0.000) 3.415 7.897 ( 1.434 -3.089 0.000) 3.405 7.907 ( 1.208 -0.555 0.000) 1.329 7.913 ( 1.576 -0.990 0.000) 1.862 8.765 ( -0.106 0.297 0.000) 0.315 8.799 ( -0.457 -0.031 0.000) 0.458 8.814 ( -0.142 -4.482 0.000) 4.484 8.821 ( -0.621 -2.376 0.000) 2.456 9.853 ( 3.354 3.050 0.000) 4.533 9.889 ( 2.426 5.481 0.000) 5.993 9.906 ( 2.320 -2.100 0.000) 3.129 9.977 ( 1.874 -2.916 0.000) 3.466 ======================= Grid point 37 (23/96) ======================= q-point: ( 0.29 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -1.915 8.311 0.000) 8.529 1.726 ( -3.786 -6.255 0.000) 7.312 1.836 ( -6.343 6.980 0.000) 9.432 1.933 ( -8.393 -2.723 0.000) 8.824 2.088 ( 5.145 8.347 0.000) 9.805 2.214 ( -3.829 3.593 0.000) 5.251 2.253 ( 4.280 -8.137 0.000) 9.194 2.302 ( 0.430 -4.761 0.000) 4.780 2.854 ( 2.704 3.111 0.000) 4.122 2.884 ( 1.644 0.335 0.000) 1.678 2.895 ( 1.974 7.224 0.000) 7.488 2.951 ( -0.495 1.306 0.000) 1.397 3.567 ( 1.371 1.866 0.000) 2.315 3.618 ( 1.500 -3.048 0.000) 3.397 3.632 ( -0.451 1.504 0.000) 1.570 3.666 ( 1.247 -2.014 0.000) 2.369 3.888 ( 0.271 1.145 0.000) 1.177 3.900 ( -1.662 2.046 0.000) 2.636 3.931 ( 0.349 -2.895 0.000) 2.916 3.960 ( -1.016 -4.199 0.000) 4.320 4.233 ( -1.080 0.842 0.000) 1.369 4.272 ( -1.979 -3.180 0.000) 3.745 4.279 ( -2.628 3.820 0.000) 4.637 4.363 ( -5.640 -4.465 0.000) 7.193 7.887 ( 2.694 1.954 0.000) 3.328 7.930 ( 1.856 -2.406 0.000) 3.039 7.932 ( 1.253 -0.111 0.000) 1.258 7.945 ( 1.639 -1.197 0.000) 2.030 8.765 ( 0.035 0.321 0.000) 0.323 8.788 ( -0.668 -0.328 0.000) 0.744 8.808 ( -0.603 -2.463 0.000) 2.536 8.810 ( -0.298 -4.159 0.000) 4.169 9.925 ( 3.734 2.458 0.000) 4.471 9.942 ( 2.849 4.769 0.000) 5.555 9.963 ( 3.600 -1.175 0.000) 3.787 10.018 ( 2.214 -2.485 0.000) 3.329 ======================= Grid point 38 (24/96) ======================= q-point: ( 0.43 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 3.390 6.311 0.000) 7.164 1.698 ( -7.211 5.367 0.000) 8.989 1.704 ( 1.643 -4.568 0.000) 4.854 1.785 ( -6.702 -3.327 0.000) 7.482 2.155 ( 2.076 8.030 0.000) 8.294 2.177 ( -0.836 7.222 0.000) 7.270 2.307 ( 1.539 -7.373 0.000) 7.532 2.315 ( 0.477 -6.663 0.000) 6.680 2.899 ( 2.011 2.965 0.000) 3.583 2.912 ( 1.326 1.920 0.000) 2.333 2.920 ( 0.337 4.277 0.000) 4.290 2.933 ( -1.289 2.546 0.000) 2.854 3.593 ( 1.412 2.204 0.000) 2.617 3.617 ( -1.090 2.419 0.000) 2.653 3.651 ( 1.811 -3.489 0.000) 3.930 3.675 ( -0.507 -3.405 0.000) 3.443 3.885 ( 0.101 1.687 0.000) 1.690 3.891 ( -0.089 1.066 0.000) 1.070 3.929 ( -0.170 -2.501 0.000) 2.507 3.939 ( -1.096 -3.876 0.000) 4.028 4.227 ( 0.691 -0.186 0.000) 0.716 4.241 ( -1.170 0.962 0.000) 1.515 4.242 ( -0.882 -1.713 0.000) 1.927 4.270 ( -3.714 -1.867 0.000) 4.157 7.930 ( 1.696 1.072 0.000) 2.007 7.946 ( 0.023 0.400 0.000) 0.401 7.959 ( 1.072 -1.771 0.000) 2.070 7.966 ( 0.397 -1.417 0.000) 1.471 8.767 ( 0.295 0.079 0.000) 0.306 8.776 ( -0.591 -0.263 0.000) 0.646 8.802 ( -0.073 -2.911 0.000) 2.912 8.804 ( -0.271 -3.575 0.000) 3.585 9.977 ( 1.593 3.148 0.000) 3.528 9.982 ( 1.067 4.056 0.000) 4.194 10.025 ( 2.484 -1.483 0.000) 2.893 10.045 ( 0.361 -2.064 0.000) 2.095 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 0.000 20.620) 20.620 0.471 ( 0.000 0.000 22.702) 22.702 0.661 ( 0.000 0.000 31.477) 31.477 1.699 ( 0.000 0.000 12.300) 12.300 1.766 ( 0.000 0.000 -6.648) 6.648 2.017 ( 0.000 0.000 -13.766) 13.766 2.020 ( 0.000 0.000 2.521) 2.521 2.201 ( 0.000 0.000 0.238) 0.238 2.439 ( 0.000 0.000 -8.003) 8.003 2.573 ( 0.000 0.000 9.216) 9.216 2.611 ( 0.000 0.000 0.496) 0.496 2.987 ( 0.000 0.000 -2.253) 2.253 3.528 ( 0.000 0.000 0.459) 0.459 3.592 ( 0.000 0.000 -0.132) 0.132 3.712 ( 0.000 0.000 -0.479) 0.479 3.842 ( 0.000 0.000 -4.489) 4.489 3.893 ( 0.000 0.000 2.807) 2.807 3.992 ( 0.000 0.000 2.078) 2.078 4.043 ( 0.000 0.000 -2.379) 2.379 4.112 ( 0.000 0.000 -4.642) 4.642 4.225 ( 0.000 0.000 2.249) 2.249 4.635 ( 0.000 0.000 2.676) 2.676 4.642 ( 0.000 0.000 -1.136) 1.136 4.951 ( 0.000 0.000 -3.315) 3.315 7.601 ( 0.000 0.000 0.867) 0.867 8.004 ( 0.000 0.000 1.511) 1.511 8.093 ( 0.000 0.000 -5.184) 5.184 8.548 ( 0.000 0.000 -12.915) 12.915 8.794 ( 0.000 0.000 1.417) 1.417 8.999 ( 0.000 0.000 -1.646) 1.646 9.075 ( 0.000 0.000 11.721) 11.721 9.084 ( 0.000 0.000 1.628) 1.628 9.325 ( 0.000 0.000 -1.966) 1.966 9.754 ( 0.000 0.000 -5.050) 5.050 9.937 ( 0.000 0.000 4.082) 4.082 10.103 ( 0.000 0.000 -0.171) 0.171 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 13.725 0.000 13.411) 19.189 0.599 ( 12.052 0.000 17.756) 21.460 0.930 ( 22.421 0.000 22.082) 31.470 1.662 ( -3.582 0.000 12.106) 12.625 1.747 ( -2.638 0.000 -4.082) 4.860 1.910 ( -8.775 0.000 -11.729) 14.649 2.005 ( -0.820 0.000 0.662) 1.054 2.197 ( -0.533 0.000 -0.106) 0.543 2.379 ( -11.702 0.000 7.129) 13.703 2.532 ( 6.198 0.000 -7.117) 9.438 2.728 ( 4.514 0.000 0.627) 4.557 2.954 ( -2.730 0.000 -2.115) 3.453 3.526 ( 0.353 0.000 -0.737) 0.818 3.614 ( 2.189 0.000 -0.375) 2.221 3.659 ( -2.670 0.000 -0.363) 2.694 3.835 ( -0.807 0.000 -4.276) 4.352 3.891 ( -0.178 0.000 2.771) 2.776 3.928 ( -2.844 0.000 4.688) 5.483 3.981 ( -1.045 0.000 2.126) 2.369 4.189 ( -1.764 0.000 0.405) 1.810 4.221 ( -0.273 0.000 3.728) 3.738 4.477 ( -6.768 0.000 -2.705) 7.288 4.801 ( 6.093 0.000 -4.362) 7.494 4.919 ( -1.071 0.000 -3.691) 3.843 7.828 ( 13.184 0.000 -14.573) 19.652 8.014 ( 1.178 0.000 0.978) 1.531 8.138 ( 4.731 0.000 -5.381) 7.165 8.531 ( -1.722 0.000 -10.776) 10.913 8.802 ( 0.783 0.000 1.348) 1.559 8.975 ( -2.015 0.000 -0.766) 2.156 9.085 ( 1.194 0.000 12.647) 12.704 9.110 ( 2.340 0.000 0.707) 2.445 9.317 ( -0.843 0.000 -1.886) 2.066 9.639 ( -11.756 0.000 5.920) 13.162 9.986 ( 4.152 0.000 0.559) 4.189 10.040 ( 2.111 0.000 4.190) 4.692 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 16.408 0.000 8.109) 18.303 0.866 ( 15.554 0.000 11.947) 19.613 1.334 ( 14.417 0.000 12.181) 18.874 1.610 ( 2.537 0.000 10.710) 11.006 1.640 ( -8.869 0.000 1.566) 9.006 1.768 ( -5.016 0.000 -7.303) 8.860 2.018 ( 2.264 0.000 -2.946) 3.716 2.154 ( -11.383 0.000 6.607) 13.162 2.178 ( -1.556 0.000 -1.117) 1.915 2.562 ( -5.921 0.000 -1.128) 6.027 2.789 ( 4.130 0.000 -6.306) 7.538 2.927 ( -0.050 0.000 -1.671) 1.671 3.548 ( 1.828 0.000 -0.822) 2.004 3.644 ( 0.326 0.000 -0.333) 0.466 3.667 ( 3.243 0.000 -1.018) 3.399 3.813 ( -1.511 0.000 -3.713) 4.008 3.889 ( 0.060 0.000 2.706) 2.707 3.903 ( -0.334 0.000 6.428) 6.437 3.955 ( -1.714 0.000 2.261) 2.837 4.125 ( -4.441 0.000 1.238) 4.610 4.187 ( -1.904 0.000 2.944) 3.506 4.357 ( -6.333 0.000 -1.887) 6.608 4.877 ( 2.698 0.000 -7.417) 7.893 4.928 ( 1.128 0.000 -5.579) 5.692 7.976 ( 4.223 0.000 -10.906) 11.695 8.043 ( 1.547 0.000 -0.923) 1.802 8.246 ( 5.937 0.000 -7.259) 9.377 8.489 ( -2.762 0.000 -7.834) 8.307 8.823 ( 1.440 0.000 1.153) 1.845 8.934 ( -2.258 0.000 -0.010) 2.258 9.123 ( 2.925 0.000 13.065) 13.389 9.159 ( 2.769 0.000 -0.155) 2.773 9.294 ( -1.621 0.000 -1.650) 2.313 9.431 ( -9.269 0.000 11.555) 14.813 10.089 ( 6.274 0.000 -2.714) 6.835 10.138 ( 5.590 0.000 -0.245) 5.596 ======================= Grid point 80 (28/96) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 12.655 0.000 7.708) 14.818 1.159 ( 15.336 0.000 8.230) 17.405 1.319 ( -8.411 0.000 9.134) 12.416 1.429 ( -13.196 0.000 5.279) 14.213 1.740 ( 3.331 0.000 -2.459) 4.140 1.810 ( 2.305 0.000 5.212) 5.699 2.052 ( 8.302 0.000 4.997) 9.690 2.076 ( 3.510 0.000 -3.547) 4.990 2.137 ( -2.826 0.000 -2.489) 3.765 2.342 ( -15.834 0.000 1.905) 15.948 2.874 ( 3.870 0.000 -5.599) 6.807 2.921 ( -1.168 0.000 -3.289) 3.490 3.591 ( 2.631 0.000 0.978) 2.807 3.636 ( -1.680 0.000 1.412) 2.194 3.727 ( 3.056 0.000 -1.911) 3.604 3.778 ( -2.270 0.000 -2.875) 3.663 3.897 ( 0.882 0.000 2.599) 2.745 3.922 ( -1.670 0.000 2.445) 2.961 3.930 ( 3.634 0.000 3.699) 5.186 4.026 ( -5.838 0.000 1.733) 6.089 4.185 ( 1.826 0.000 0.292) 1.849 4.249 ( -4.851 0.000 -0.379) 4.866 4.917 ( 1.689 0.000 -7.971) 8.148 4.937 ( -0.331 0.000 -7.121) 7.128 8.032 ( 2.168 0.000 -6.142) 6.514 8.057 ( -0.324 0.000 -3.369) 3.384 8.347 ( 4.821 0.000 -6.873) 8.395 8.428 ( -3.769 0.000 -6.598) 7.599 8.854 ( 1.901 0.000 0.859) 2.086 8.893 ( -2.166 0.000 0.481) 2.219 9.192 ( 4.398 0.000 12.636) 13.379 9.211 ( 2.669 0.000 -0.780) 2.781 9.258 ( -2.258 0.000 -1.276) 2.594 9.290 ( -6.141 0.000 12.092) 13.562 10.188 ( 3.618 0.000 -3.531) 5.055 10.209 ( 1.516 0.000 -2.703) 3.099 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 10.676 12.584) 16.503 0.567 ( 0.000 12.876 14.829) 19.639 1.041 ( 0.000 26.234 22.599) 34.625 1.708 ( 0.000 1.343 11.217) 11.297 1.826 ( 0.000 5.470 -7.726) 9.466 2.008 ( 0.000 0.290 -11.857) 11.861 2.099 ( 0.000 6.897 1.815) 7.132 2.269 ( 0.000 6.364 -0.351) 6.374 2.441 ( 0.000 0.518 -6.278) 6.299 2.568 ( 0.000 -0.564 8.909) 8.927 2.590 ( 0.000 -2.108 0.567) 2.182 2.962 ( 0.000 -2.348 -2.223) 3.234 3.525 ( 0.000 0.017 -0.622) 0.622 3.606 ( 0.000 -5.318 -1.157) 5.442 3.609 ( 0.000 1.393 0.235) 1.413 3.840 ( 0.000 -1.416 0.262) 1.440 3.904 ( 0.000 -4.054 0.851) 4.142 3.913 ( 0.000 1.799 2.215) 2.853 4.043 ( 0.000 0.091 -2.079) 2.081 4.108 ( 0.000 -0.384 -3.247) 3.270 4.219 ( 0.000 -0.537 2.109) 2.176 4.590 ( 0.000 -4.291 3.095) 5.290 4.718 ( 0.000 1.383 -5.967) 6.125 4.940 ( 0.000 -1.462 -1.840) 2.350 7.616 ( 0.000 1.497 0.983) 1.791 7.995 ( 0.000 -0.767 1.359) 1.560 8.073 ( 0.000 -1.783 -5.280) 5.573 8.381 ( 0.000 -9.190 -4.576) 10.266 8.826 ( 0.000 2.798 1.343) 3.103 8.967 ( 0.000 -4.092 7.857) 8.859 9.090 ( 0.000 0.363 1.449) 1.494 9.211 ( 0.000 5.703 -9.450) 11.037 9.495 ( 0.000 12.011 -2.414) 12.251 9.717 ( 0.000 -3.349 -4.312) 5.459 9.896 ( 0.000 -3.663 4.446) 5.760 10.008 ( 0.000 -5.494 3.188) 6.352 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.14 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 12.244 9.090 8.772) 17.593 0.702 ( 12.376 9.579 11.912) 19.668 1.193 ( 14.756 21.729 18.955) 32.390 1.670 ( -3.803 1.245 10.117) 10.880 1.816 ( -2.109 5.491 -5.261) 7.891 1.920 ( -7.354 1.849 -10.054) 12.593 2.070 ( -1.900 5.926 0.735) 6.267 2.266 ( -0.724 6.350 -0.225) 6.395 2.374 ( -10.953 -0.222 6.692) 12.837 2.529 ( 5.692 -0.109 -6.166) 8.392 2.708 ( 4.429 -2.022 1.175) 5.008 2.932 ( -2.600 -2.127 -2.240) 4.037 3.522 ( 0.048 -0.220 -0.881) 0.910 3.605 ( 0.390 -3.160 -1.645) 3.583 3.628 ( 1.767 0.802 0.165) 1.947 3.813 ( -2.080 -1.625 -1.927) 3.268 3.881 ( -1.064 -2.714 4.570) 5.421 3.914 ( -0.235 0.550 1.312) 1.442 3.976 ( -1.215 1.899 1.514) 2.715 4.184 ( -1.732 -0.504 0.316) 1.831 4.271 ( 5.654 0.799 -2.464) 6.219 4.465 ( -8.834 -1.527 -0.655) 8.989 4.790 ( 3.623 -1.881 -3.690) 5.502 4.879 ( -3.808 -3.348 -1.727) 5.356 7.752 ( 10.430 -4.271 -5.296) 12.453 8.003 ( 0.832 -0.854 0.659) 1.362 8.107 ( 3.485 -2.431 -4.331) 6.067 8.381 ( -0.076 -8.966 -4.502) 10.033 8.832 ( 0.628 2.578 1.251) 2.933 8.980 ( 1.077 -3.399 6.722) 7.609 9.070 ( -1.737 0.745 0.804) 2.054 9.209 ( -0.040 4.051 -5.466) 6.804 9.479 ( -1.417 11.725 -1.264) 11.878 9.665 ( -7.058 2.485 0.949) 7.542 9.940 ( 3.336 -3.892 1.106) 5.244 9.987 ( 3.215 -4.260 4.231) 6.811 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.29 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 14.873 5.713 6.355) 17.153 0.969 ( 15.015 7.233 8.861) 18.875 1.468 ( 5.383 11.839 10.540) 16.740 1.621 ( 4.346 3.430 6.978) 8.908 1.730 ( -4.683 5.139 1.603) 7.135 1.792 ( -5.959 4.458 -3.580) 8.259 2.061 ( 0.462 3.383 -2.785) 4.406 2.159 ( -9.013 1.215 5.857) 10.817 2.255 ( -1.760 7.044 -1.418) 7.398 2.558 ( -5.121 -0.239 -1.173) 5.259 2.772 ( 4.062 -1.725 -4.909) 6.601 2.901 ( -0.449 -2.440 -1.913) 3.133 3.536 ( 1.446 -0.948 -0.524) 1.807 3.619 ( 0.714 -2.000 -0.890) 2.302 3.675 ( 3.154 0.687 -0.809) 3.328 3.788 ( -0.765 -1.950 -2.197) 3.035 3.875 ( 0.686 -1.421 4.570) 4.835 3.907 ( -0.423 0.388 1.395) 1.509 3.967 ( -0.522 2.673 3.025) 4.070 4.124 ( -4.347 -0.252 1.124) 4.497 4.268 ( -4.778 4.806 -0.167) 6.779 4.345 ( -3.938 -0.920 -2.025) 4.523 4.814 ( 0.761 -5.908 -4.752) 7.621 4.867 ( 0.949 -5.652 -4.867) 7.519 7.910 ( 6.044 -5.341 -7.419) 10.960 8.021 ( 0.832 -1.461 -0.642) 1.800 8.192 ( 5.048 -4.130 -3.844) 7.571 8.373 ( -0.860 -8.135 -4.265) 9.225 8.850 ( 1.252 2.122 0.919) 2.630 8.975 ( -2.205 0.448 0.136) 2.254 9.065 ( 1.944 -1.829 6.538) 7.062 9.207 ( -0.521 0.568 -0.142) 0.784 9.449 ( -1.759 11.908 0.393) 12.044 9.515 ( -6.690 8.448 6.344) 12.505 10.038 ( 6.363 -4.544 -2.283) 8.146 10.090 ( 5.574 -4.279 0.004) 7.028 ======================= Grid point 87 (32/96) ======================= q-point: ( 0.43 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 12.120 3.405 5.636) 13.793 1.225 ( 9.843 4.010 8.487) 13.601 1.389 ( -4.832 7.343 5.989) 10.636 1.521 ( -11.585 7.838 4.301) 14.634 1.754 ( 2.585 1.647 -0.874) 3.187 1.834 ( -0.924 2.722 5.460) 6.170 2.060 ( 8.545 1.936 2.787) 9.194 2.135 ( 2.387 4.822 -2.615) 5.983 2.222 ( -1.040 7.569 -2.068) 7.916 2.369 ( -13.234 3.015 1.604) 13.668 2.850 ( 3.429 -2.358 -4.634) 6.228 2.892 ( -1.108 -2.828 -2.926) 4.218 3.573 ( 2.327 -1.463 0.615) 2.817 3.613 ( -1.549 -1.914 0.823) 2.597 3.736 ( 2.982 0.558 -1.975) 3.620 3.774 ( -1.065 -0.678 -2.613) 2.902 3.906 ( 0.806 0.917 1.929) 2.282 3.915 ( 2.330 -0.101 2.122) 3.153 3.947 ( -0.374 1.836 3.677) 4.127 4.026 ( -5.796 -0.166 1.731) 6.051 4.218 ( 0.353 2.242 -0.998) 2.479 4.266 ( -4.082 1.716 -0.186) 4.432 4.843 ( 1.845 -7.192 -6.502) 9.869 4.870 ( -0.773 -6.463 -6.196) 8.987 7.991 ( 2.937 -3.588 -5.278) 7.025 8.025 ( -0.697 -2.404 -2.719) 3.696 8.280 ( 4.181 -5.486 -3.881) 7.915 8.343 ( -2.459 -6.802 -3.987) 8.259 8.880 ( 1.977 1.790 0.291) 2.683 8.924 ( -2.705 1.629 -0.535) 3.202 9.120 ( 3.350 -2.706 7.237) 8.421 9.178 ( -2.577 -2.300 4.577) 5.734 9.423 ( -0.514 12.128 2.699) 12.435 9.438 ( -2.068 10.875 3.477) 11.603 10.139 ( 3.697 -4.477 -3.211) 6.634 10.161 ( 1.464 -4.398 -2.402) 5.221 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 18.423 -2.054) 18.537 0.867 ( 0.000 16.358 8.747) 18.550 1.559 ( 0.000 22.455 18.703) 29.224 1.776 ( 0.000 7.685 6.917) 10.339 1.940 ( 0.000 4.706 -11.244) 12.189 2.027 ( 0.000 1.562 -11.566) 11.671 2.278 ( 0.000 10.385 2.272) 10.631 2.406 ( 0.000 5.122 0.111) 5.124 2.495 ( 0.000 6.406 -1.730) 6.636 2.533 ( 0.000 -3.281 -0.240) 3.290 2.548 ( 0.000 -1.485 8.024) 8.160 2.904 ( 0.000 -3.071 -2.090) 3.715 3.536 ( 0.000 1.127 -2.201) 2.473 3.543 ( 0.000 -1.730 -3.401) 3.816 3.635 ( 0.000 1.006 0.232) 1.032 3.782 ( 0.000 -3.946 4.375) 5.892 3.844 ( 0.000 -2.446 -5.185) 5.733 3.946 ( 0.000 0.879 -0.043) 0.880 4.057 ( 0.000 1.628 -0.947) 1.884 4.099 ( 0.000 -0.514 -0.303) 0.597 4.202 ( 0.000 -1.319 1.789) 2.222 4.479 ( 0.000 -6.298 4.542) 7.765 4.676 ( 0.000 -4.752 -4.655) 6.652 4.886 ( 0.000 -3.957 -0.829) 4.043 7.658 ( 0.000 2.600 1.253) 2.886 7.976 ( 0.000 -1.148 1.049) 1.555 8.026 ( 0.000 -2.874 -5.094) 5.849 8.215 ( 0.000 -7.624 -1.164) 7.712 8.876 ( 0.000 1.286 0.541) 1.395 8.899 ( 0.000 -2.698 4.147) 4.947 9.080 ( 0.000 -1.888 0.800) 2.051 9.219 ( 0.000 -4.001 -4.096) 5.725 9.647 ( 0.000 -2.887 -2.250) 3.660 9.709 ( 0.000 9.163 -2.707) 9.554 9.823 ( 0.000 -2.624 5.675) 6.253 9.950 ( 0.000 -0.403 1.272) 1.334 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.14 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 6.879 14.673 1.739) 16.299 0.953 ( 8.469 15.139 5.317) 18.144 1.645 ( 7.613 16.272 15.750) 23.891 1.744 ( -2.315 11.767 6.108) 13.459 1.890 ( -5.825 2.067 -10.114) 11.853 2.020 ( 0.390 6.754 -7.689) 10.242 2.209 ( -6.114 6.978 1.652) 9.423 2.348 ( -8.452 0.495 6.562) 10.712 2.453 ( -0.734 9.014 -2.152) 9.297 2.539 ( 4.169 1.740 -2.764) 5.296 2.651 ( 4.205 -3.563 2.613) 6.100 2.880 ( -2.113 -2.582 -2.330) 4.070 3.527 ( -0.636 0.781 -1.838) 2.096 3.557 ( 1.250 -1.652 -2.876) 3.545 3.648 ( 1.349 0.827 0.150) 1.590 3.777 ( -0.741 -2.366 1.440) 2.868 3.828 ( -0.622 -2.008 -1.128) 2.386 3.926 ( -0.942 0.177 0.367) 1.026 4.033 ( -0.049 3.301 1.027) 3.457 4.168 ( -1.190 -1.190 -0.084) 1.685 4.236 ( 6.757 -3.382 -2.177) 7.864 4.410 ( -5.922 -3.675 1.856) 7.213 4.703 ( 1.801 -6.534 -3.352) 7.561 4.809 ( -7.261 -3.852 0.223) 8.223 7.717 ( 5.563 0.427 -0.207) 5.583 7.984 ( 0.729 -1.065 0.071) 1.293 8.050 ( 2.420 -3.262 -3.728) 5.513 8.216 ( 0.062 -7.589 -1.112) 7.670 8.870 ( -0.180 0.345 0.595) 0.711 8.919 ( 1.572 -2.413 3.667) 4.662 9.066 ( -1.182 -1.509 0.290) 1.938 9.202 ( -1.451 -3.869 -1.063) 4.266 9.664 ( 0.510 3.499 -1.018) 3.680 9.719 ( 1.168 5.042 -3.745) 6.388 9.874 ( 3.849 -2.189 2.655) 5.163 9.927 ( 0.009 -0.170 3.121) 3.125 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.29 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 11.108 9.603 3.652) 15.131 1.146 ( 11.057 10.958 4.604) 16.234 1.636 ( -4.966 5.069 4.306) 8.300 1.769 ( -5.383 3.356 -7.044) 9.480 1.868 ( 9.020 16.252 11.188) 21.694 1.972 ( -6.478 10.833 2.572) 12.882 2.099 ( -4.603 0.799 0.315) 4.682 2.225 ( -1.923 4.514 0.082) 4.907 2.432 ( -1.621 9.977 -2.735) 10.471 2.569 ( -2.292 1.984 -0.732) 3.118 2.722 ( 3.958 -3.243 -0.718) 5.167 2.845 ( -1.416 -2.622 -2.372) 3.809 3.524 ( 0.561 -0.022 -0.895) 1.057 3.578 ( 0.680 -1.955 -1.321) 2.455 3.687 ( 2.823 0.398 -0.771) 2.954 3.762 ( -0.427 -0.582 -2.031) 2.155 3.844 ( 2.290 -1.549 2.732) 3.887 3.915 ( -0.233 0.210 0.527) 0.613 4.036 ( -0.296 3.518 1.681) 3.910 4.112 ( -4.126 -0.933 1.231) 4.405 4.284 ( -4.289 -2.415 -2.424) 5.486 4.347 ( 0.916 -0.038 -2.798) 2.944 4.674 ( -5.000 -7.169 0.619) 8.762 4.721 ( -0.178 -8.711 -3.283) 9.311 7.832 ( 5.998 -1.857 -2.156) 6.639 7.995 ( 0.156 -1.218 -1.403) 1.864 8.108 ( 3.460 -4.177 -1.769) 5.705 8.216 ( -0.190 -7.340 -0.919) 7.400 8.874 ( 0.532 -0.345 0.029) 0.635 8.938 ( -0.029 -3.038 1.382) 3.338 9.054 ( 0.459 -0.697 2.464) 2.602 9.172 ( -1.835 -3.555 3.041) 5.025 9.661 ( -0.495 8.588 -0.056) 8.602 9.703 ( -2.579 8.374 -0.943) 8.812 9.949 ( 5.468 -2.966 -0.797) 6.271 10.001 ( 5.026 -3.521 0.894) 6.201 ======================= Grid point 94 (36/96) ======================= q-point: ( 0.43 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 9.112 6.498 3.625) 11.764 1.313 ( 4.199 5.403 6.649) 9.541 1.568 ( 0.237 9.544 1.463) 9.658 1.678 ( -7.013 6.836 -0.047) 9.794 1.814 ( -1.432 3.960 3.206) 5.292 1.899 ( -7.208 2.876 5.426) 9.469 2.164 ( 9.180 8.915 0.639) 12.812 2.247 ( 0.990 6.426 -3.182) 7.238 2.403 ( -0.324 9.966 -2.383) 10.252 2.474 ( -6.522 7.499 0.827) 9.973 2.787 ( 2.643 -3.668 -1.444) 4.746 2.822 ( -1.285 -3.572 -1.864) 4.229 3.547 ( 1.618 -0.931 -0.124) 1.871 3.574 ( -1.046 -1.751 -0.103) 2.042 3.739 ( 2.105 -0.328 -2.266) 3.110 3.759 ( -0.264 -0.628 -2.579) 2.667 3.912 ( 4.754 -0.451 2.081) 5.209 3.931 ( 2.382 1.426 1.070) 2.975 3.998 ( -3.682 1.899 1.500) 4.406 4.019 ( -5.618 0.242 1.940) 5.948 4.245 ( 0.954 0.441 -2.067) 2.319 4.303 ( -4.300 1.358 -0.958) 4.610 4.656 ( 1.905 -10.785 -2.546) 11.244 4.699 ( -2.042 -10.120 -3.549) 10.917 7.928 ( 4.080 -2.145 -2.817) 5.402 7.982 ( -1.696 -1.685 -2.442) 3.418 8.168 ( 2.679 -5.405 -0.811) 6.087 8.204 ( -1.193 -6.600 -0.687) 6.742 8.891 ( 1.288 -1.126 -0.557) 1.799 8.919 ( -1.587 -2.167 -0.695) 2.775 9.085 ( 2.411 -1.540 5.226) 5.958 9.132 ( -2.412 -2.764 5.124) 6.302 9.653 ( -0.120 10.195 0.423) 10.204 9.663 ( -1.299 10.556 0.699) 10.658 10.043 ( 3.572 -4.061 -2.134) 5.814 10.065 ( 1.312 -4.151 -1.407) 4.576 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 17.194 -7.451) 18.739 1.197 ( 0.000 16.490 4.928) 17.211 1.774 ( 0.000 5.131 12.904) 13.887 1.980 ( 0.000 -0.684 -13.266) 13.284 2.056 ( 0.000 3.327 -7.665) 8.356 2.146 ( 0.000 20.260 3.715) 20.598 2.422 ( 0.000 -4.273 5.430) 6.909 2.460 ( 0.000 3.442 3.075) 4.615 2.500 ( 0.000 1.224 -0.520) 1.330 2.539 ( 0.000 5.054 5.862) 7.740 2.663 ( 0.000 7.874 -4.065) 8.861 2.871 ( 0.000 0.892 -0.405) 0.979 3.521 ( 0.000 -0.613 -2.340) 2.419 3.567 ( 0.000 1.823 -3.065) 3.566 3.642 ( 0.000 -0.430 -0.472) 0.638 3.701 ( 0.000 -3.805 3.353) 5.072 3.801 ( 0.000 -1.843 -6.247) 6.513 3.938 ( 0.000 -1.753 -2.703) 3.222 4.088 ( 0.000 -0.580 2.449) 2.517 4.099 ( 0.000 1.504 -0.495) 1.583 4.168 ( 0.000 -1.330 2.126) 2.508 4.372 ( 0.000 -3.671 6.418) 7.394 4.554 ( 0.000 -7.046 -3.006) 7.660 4.784 ( 0.000 -6.183 -0.936) 6.253 7.714 ( 0.000 2.979 1.413) 3.297 7.951 ( 0.000 -1.375 0.777) 1.580 7.963 ( 0.000 -3.264 -3.729) 4.956 8.081 ( 0.000 -5.791 0.889) 5.859 8.854 ( 0.000 -1.989 1.684) 2.606 8.857 ( 0.000 -2.965 -0.836) 3.080 9.009 ( 0.000 -4.955 0.414) 4.972 9.094 ( 0.000 -7.625 -0.997) 7.690 9.625 ( 0.000 0.932 -0.814) 1.237 9.820 ( 0.000 2.382 7.556) 7.923 9.833 ( 0.000 2.840 -4.581) 5.390 9.986 ( 0.000 3.696 2.609) 4.524 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.14 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 1.598 14.075 -0.026) 14.166 1.276 ( 6.118 16.585 -0.433) 17.683 1.762 ( -1.509 3.569 6.044) 7.180 1.922 ( -4.494 1.771 -6.193) 7.854 2.106 ( 3.387 1.697 -9.986) 10.681 2.155 ( 0.308 17.244 7.163) 18.675 2.303 ( -6.980 4.054 4.194) 9.096 2.373 ( -7.433 1.498 1.214) 7.679 2.571 ( 4.274 -3.411 4.767) 7.254 2.596 ( 3.389 5.875 -0.220) 6.786 2.659 ( -0.239 8.322 -2.885) 8.811 2.859 ( -1.253 1.287 -0.575) 1.886 3.530 ( 0.734 -0.724 -1.847) 2.116 3.556 ( -0.910 1.667 -2.883) 3.452 3.653 ( 1.204 -0.377 -0.443) 1.337 3.718 ( 1.642 -3.179 2.304) 4.256 3.801 ( 0.070 -1.015 -5.052) 5.154 3.916 ( -1.240 -1.405 -1.027) 2.137 4.084 ( -0.076 0.765 -0.009) 0.769 4.147 ( -1.038 0.118 0.695) 1.255 4.162 ( 3.738 -3.602 1.097) 5.306 4.343 ( -2.519 -2.502 4.164) 5.473 4.555 ( -0.148 -7.816 -1.831) 8.029 4.716 ( -6.951 -5.543 -0.133) 8.891 7.749 ( 3.431 2.322 0.946) 4.250 7.960 ( 0.736 -1.538 -1.035) 1.995 7.983 ( 2.029 -3.162 -1.571) 4.072 8.084 ( 0.339 -5.565 0.965) 5.658 8.845 ( -0.445 -2.288 -0.182) 2.338 8.866 ( 0.444 -3.205 0.723) 3.316 9.004 ( -0.355 -4.693 0.525) 4.736 9.087 ( -0.651 -7.106 0.412) 7.148 9.676 ( 4.754 0.942 -0.989) 4.946 9.821 ( 0.241 3.298 -0.364) 3.327 9.872 ( 3.572 1.820 2.357) 4.650 9.981 ( -0.218 4.410 2.569) 5.109 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.29 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 6.498 9.644 3.162) 12.051 1.392 ( 5.372 12.930 0.702) 14.019 1.729 ( -0.852 4.236 -0.683) 4.375 1.837 ( -4.346 4.181 -2.628) 6.578 2.033 ( -9.483 -0.596 6.751) 11.656 2.140 ( -9.152 5.102 1.232) 10.550 2.227 ( 4.081 5.762 -5.314) 8.837 2.341 ( 4.344 11.565 1.518) 12.447 2.589 ( -1.025 1.812 -2.842) 3.523 2.660 ( 0.880 6.810 0.248) 6.871 2.678 ( 3.530 3.003 2.314) 5.180 2.827 ( -2.100 1.390 -0.406) 2.551 3.536 ( -0.106 0.860 -1.558) 1.783 3.549 ( 0.250 -0.604 -1.418) 1.561 3.686 ( 2.152 -0.680 -1.192) 2.552 3.746 ( 0.731 -1.518 -2.011) 2.623 3.820 ( 2.646 -0.712 0.007) 2.740 3.907 ( 0.407 -1.228 -0.097) 1.297 4.062 ( -2.907 -1.388 0.833) 3.327 4.116 ( -1.554 1.654 0.816) 2.411 4.217 ( 0.691 -3.892 -2.056) 4.455 4.318 ( 0.847 -2.081 0.224) 2.258 4.538 ( -2.435 -8.517 -0.561) 8.876 4.555 ( -8.308 -5.441 1.982) 10.127 7.829 ( 4.642 1.065 -0.090) 4.764 7.970 ( 0.133 -1.426 -1.917) 2.393 8.030 ( 2.712 -3.400 0.052) 4.349 8.092 ( 0.345 -5.055 1.144) 5.194 8.840 ( -0.071 -2.624 -0.653) 2.705 8.868 ( -0.300 -3.691 0.076) 3.704 9.004 ( 0.558 -4.484 1.803) 4.865 9.071 ( -1.032 -6.366 2.337) 6.859 9.767 ( 3.952 2.871 -0.193) 4.889 9.828 ( 0.366 4.525 -1.198) 4.695 9.946 ( 3.823 1.637 1.764) 4.518 9.995 ( 1.939 3.034 1.126) 3.773 ======================= Grid point 101 (40/96) ======================= q-point: ( 0.43 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 6.853 6.294 4.173) 10.198 1.444 ( -0.274 7.236 3.291) 7.954 1.751 ( 1.708 8.502 -1.101) 8.742 1.795 ( 1.058 5.175 -1.767) 5.570 1.861 ( -5.961 0.299 4.389) 7.408 1.951 ( -9.277 2.988 3.707) 10.428 2.329 ( 5.421 4.543 -7.328) 10.184 2.397 ( -0.601 7.020 -3.404) 7.825 2.592 ( 2.419 8.736 -0.833) 9.103 2.648 ( -2.219 9.345 0.376) 9.612 2.738 ( 2.662 0.554 2.302) 3.563 2.783 ( -2.393 0.590 0.943) 2.639 3.541 ( 0.563 0.335 -0.906) 1.118 3.550 ( -0.266 -0.591 -0.755) 0.995 3.724 ( 1.632 -1.222 -2.690) 3.376 3.745 ( -0.652 -1.067 -3.376) 3.600 3.894 ( 4.665 -1.179 2.056) 5.233 3.943 ( 3.416 -0.800 1.089) 3.674 3.990 ( -3.899 -0.714 0.598) 4.008 4.052 ( -5.457 0.825 -0.222) 5.523 4.238 ( 2.619 -1.055 -1.921) 3.415 4.309 ( -3.788 -0.754 -1.689) 4.216 4.453 ( 0.364 -8.510 2.507) 8.879 4.497 ( -2.827 -9.291 0.281) 9.716 7.909 ( 3.611 -0.036 -1.132) 3.784 7.958 ( -1.580 -0.880 -1.811) 2.559 8.074 ( 1.725 -3.941 0.836) 4.382 8.093 ( -0.368 -4.500 1.188) 4.669 8.844 ( 0.506 -3.068 -0.814) 3.214 8.857 ( -0.767 -3.515 -0.686) 3.662 9.023 ( 1.315 -4.987 3.084) 6.009 9.049 ( -1.347 -5.701 3.250) 6.700 9.813 ( 1.385 5.904 0.726) 6.107 9.829 ( -0.339 6.171 0.386) 6.192 10.010 ( 2.630 0.710 -0.447) 2.761 10.028 ( 0.751 0.611 -0.450) 1.068 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.000 13.264 -9.006) 16.033 1.512 ( 0.000 14.967 1.828) 15.078 1.876 ( 0.000 5.441 8.206) 9.846 1.931 ( 0.000 -3.727 -10.530) 11.170 2.093 ( 0.000 0.567 -6.252) 6.278 2.311 ( 0.000 -6.322 3.298) 7.130 2.364 ( 0.000 -1.103 5.062) 5.180 2.487 ( 0.000 -2.638 1.326) 2.952 2.569 ( 0.000 12.062 0.730) 12.084 2.723 ( 0.000 10.368 5.010) 11.515 2.769 ( 0.000 2.884 -4.358) 5.226 2.945 ( 0.000 4.868 2.059) 5.286 3.516 ( 0.000 0.127 -0.324) 0.348 3.599 ( 0.000 0.757 -3.069) 3.161 3.622 ( 0.000 -1.056 -1.123) 1.542 3.643 ( 0.000 -1.849 1.111) 2.157 3.773 ( 0.000 -0.874 -6.244) 6.305 3.875 ( 0.000 -4.177 -4.517) 6.152 4.077 ( 0.000 -0.530 4.270) 4.302 4.084 ( 0.000 -1.427 3.912) 4.164 4.193 ( 0.000 2.645 -1.147) 2.883 4.344 ( 0.000 0.707 6.437) 6.476 4.416 ( 0.000 -6.342 -1.584) 6.536 4.648 ( 0.000 -7.261 -0.704) 7.295 7.772 ( 0.000 2.762 1.177) 3.002 7.905 ( 0.000 -2.452 -1.910) 3.108 7.923 ( 0.000 -1.283 0.698) 1.461 7.984 ( 0.000 -4.037 1.303) 4.242 8.788 ( 0.000 -3.095 -1.044) 3.266 8.817 ( 0.000 -1.773 0.084) 1.775 8.905 ( 0.000 -4.851 0.408) 4.868 8.944 ( 0.000 -6.947 0.405) 6.959 9.674 ( 0.000 3.464 -1.402) 3.737 9.846 ( 0.000 -0.901 -4.669) 4.755 9.900 ( 0.000 5.009 8.656) 10.001 10.054 ( 0.000 2.203 4.439) 4.955 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.14 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -1.894 11.920 -1.979) 12.231 1.592 ( 4.603 14.852 -2.253) 15.711 1.810 ( -3.707 0.447 -2.815) 4.676 1.961 ( 0.146 2.485 2.041) 3.219 2.113 ( 0.702 -0.139 -7.779) 7.812 2.209 ( -5.790 -4.135 3.773) 8.053 2.361 ( -6.707 -2.337 0.266) 7.108 2.439 ( 0.021 -2.048 2.916) 3.564 2.606 ( 3.207 10.669 1.670) 11.265 2.750 ( 2.376 8.727 3.018) 9.535 2.782 ( 1.159 4.066 -2.774) 5.057 2.933 ( -1.300 4.887 1.743) 5.349 3.524 ( 0.764 0.247 -0.463) 0.927 3.591 ( -0.874 1.509 -2.939) 3.417 3.629 ( 0.944 -2.017 -1.294) 2.575 3.665 ( 2.052 -1.874 0.699) 2.866 3.783 ( 0.986 -0.703 -5.751) 5.877 3.866 ( -0.617 -3.347 -3.289) 4.733 4.065 ( -1.103 -1.235 3.419) 3.799 4.103 ( 1.223 -2.327 3.946) 4.742 4.183 ( -0.753 2.423 -1.371) 2.884 4.320 ( -2.096 -0.036 4.091) 4.597 4.414 ( -0.465 -5.693 0.434) 5.728 4.595 ( -5.464 -6.378 -0.180) 8.400 7.798 ( 2.628 2.505 1.080) 3.788 7.917 ( 1.121 -2.203 -1.600) 2.944 7.941 ( 1.734 -1.402 0.669) 2.328 7.992 ( 0.827 -3.799 1.340) 4.113 8.786 ( -0.202 -2.885 -0.885) 3.025 8.815 ( -0.209 -1.984 -0.098) 1.997 8.900 ( -0.359 -4.975 0.562) 5.020 8.942 ( -0.201 -6.917 0.694) 6.955 9.721 ( 4.672 3.243 -1.241) 5.821 9.860 ( 1.521 0.355 -3.180) 3.543 9.928 ( 2.723 3.976 6.826) 8.356 10.056 ( 0.207 2.400 3.871) 4.560 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.29 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.481 9.016 1.850) 9.533 1.625 ( -1.381 9.214 -0.396) 9.325 1.801 ( 2.982 3.323 -3.065) 5.415 1.927 ( -3.657 4.265 -0.028) 5.618 2.001 ( -8.264 -1.491 4.435) 9.496 2.186 ( -8.888 0.613 1.086) 8.975 2.241 ( 4.522 -1.784 -8.009) 9.369 2.444 ( -0.618 -4.249 -1.157) 4.447 2.681 ( 4.611 9.698 1.571) 10.853 2.795 ( 1.973 6.373 0.262) 6.677 2.807 ( 1.403 6.547 0.593) 6.722 2.897 ( -2.357 4.896 1.231) 5.571 3.540 ( 0.813 0.498 -0.752) 1.215 3.572 ( -0.953 1.803 -2.489) 3.218 3.655 ( 1.716 -2.387 -1.766) 3.430 3.703 ( 1.417 -2.506 -1.613) 3.300 3.813 ( 2.419 -0.174 -2.455) 3.451 3.867 ( 1.041 -2.525 -1.385) 3.062 4.029 ( -2.762 -1.437 2.419) 3.943 4.100 ( -2.136 -3.415 1.656) 4.355 4.182 ( 0.932 0.887 -0.659) 1.446 4.288 ( -0.746 -0.973 1.978) 2.327 4.393 ( -1.784 -5.226 2.178) 5.936 4.463 ( -7.828 -4.178 1.293) 8.967 7.859 ( 3.515 1.803 0.719) 4.015 7.939 ( 0.965 -1.423 -1.028) 2.003 7.980 ( 2.140 -1.827 0.783) 2.921 8.011 ( 0.953 -3.281 1.419) 3.699 8.783 ( -0.045 -2.513 -0.688) 2.606 8.808 ( -0.548 -2.300 -0.517) 2.420 8.897 ( 0.109 -5.444 1.093) 5.554 8.935 ( -0.609 -6.820 1.173) 6.947 9.825 ( 5.677 3.265 -0.358) 6.559 9.897 ( 2.125 2.559 -0.674) 3.394 9.988 ( 3.247 2.357 3.640) 5.418 10.061 ( 0.237 2.388 2.184) 3.245 ======================= Grid point 108 (44/96) ======================= q-point: ( 0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 5.135 6.510 3.713) 9.085 1.582 ( -2.966 6.320 1.871) 7.227 1.827 ( -1.995 -1.811 2.700) 3.814 1.837 ( -4.111 -0.443 2.588) 4.878 1.941 ( 3.482 8.277 -3.605) 9.676 2.041 ( -6.371 6.037 0.271) 8.781 2.334 ( 4.769 -3.144 -7.535) 9.456 2.409 ( -3.061 -4.199 -4.921) 7.157 2.767 ( 4.184 7.886 0.658) 8.952 2.819 ( -0.245 6.658 0.289) 6.669 2.825 ( 0.842 6.700 0.854) 6.807 2.850 ( -2.255 5.127 1.311) 5.752 3.552 ( 0.497 0.866 -1.074) 1.467 3.559 ( -0.392 1.430 -1.634) 2.207 3.687 ( 1.537 -2.519 -2.702) 4.001 3.709 ( -0.642 -2.551 -3.327) 4.241 3.873 ( 3.650 -0.773 1.231) 3.929 3.908 ( 2.395 -2.012 0.934) 3.265 3.971 ( -2.216 -1.399 0.119) 2.623 4.026 ( -5.124 -3.048 -0.311) 5.970 4.219 ( 3.072 -0.319 -0.119) 3.091 4.284 ( -1.742 -1.214 0.248) 2.138 4.337 ( -2.441 -3.750 3.468) 5.661 4.358 ( -2.485 -4.400 3.056) 5.905 7.917 ( 2.420 0.798 0.108) 2.551 7.945 ( -0.480 -0.342 -0.506) 0.777 8.012 ( 1.195 -2.344 1.134) 2.865 8.022 ( 0.135 -2.784 1.403) 3.120 8.786 ( 0.360 -2.361 -0.688) 2.485 8.796 ( -0.660 -2.384 -0.722) 2.577 8.905 ( 0.707 -6.078 1.487) 6.297 8.920 ( -0.861 -6.561 1.485) 6.782 9.909 ( 2.822 4.202 1.352) 5.240 9.927 ( 0.683 4.184 1.391) 4.462 10.038 ( 1.959 1.272 0.774) 2.461 10.060 ( -0.460 1.482 0.243) 1.571 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 8.493 -8.284) 11.864 1.767 ( 0.000 7.486 -4.386) 8.676 1.855 ( 0.000 -1.143 -4.489) 4.632 1.958 ( 0.000 -0.860 -1.989) 2.168 2.075 ( 0.000 0.891 4.816) 4.898 2.179 ( 0.000 -6.759 4.125) 7.918 2.354 ( 0.000 1.696 2.040) 2.653 2.417 ( 0.000 -3.897 0.649) 3.951 2.734 ( 0.000 4.710 -1.608) 4.977 2.787 ( 0.000 -0.915 -2.268) 2.446 2.919 ( 0.000 7.877 4.968) 9.313 3.001 ( 0.000 -0.208 3.118) 3.125 3.531 ( 0.000 1.509 -0.392) 1.559 3.571 ( 0.000 -2.229 -1.831) 2.885 3.626 ( 0.000 0.319 -1.209) 1.250 3.627 ( 0.000 -0.049 -0.355) 0.358 3.768 ( 0.000 0.466 -5.861) 5.880 3.800 ( 0.000 -2.836 -5.123) 5.856 4.068 ( 0.000 -0.300 5.110) 5.119 4.068 ( 0.000 -0.265 5.101) 5.107 4.245 ( 0.000 2.705 -1.673) 3.180 4.311 ( 0.000 -4.170 -1.125) 4.320 4.395 ( 0.000 4.329 4.059) 5.934 4.507 ( 0.000 -6.636 0.937) 6.701 7.824 ( 0.000 2.402 0.408) 2.436 7.865 ( 0.000 -1.788 -0.817) 1.966 7.905 ( 0.000 -0.316 0.975) 1.025 7.921 ( 0.000 -2.102 1.474) 2.567 8.756 ( 0.000 0.037 -0.896) 0.897 8.782 ( 0.000 -1.883 -1.292) 2.284 8.835 ( 0.000 -1.867 0.716) 1.999 8.840 ( 0.000 -2.801 1.490) 3.172 9.747 ( 0.000 3.602 -2.704) 4.504 9.810 ( 0.000 -2.589 -3.869) 4.655 9.998 ( 0.000 4.380 8.166) 9.266 10.060 ( 0.000 -1.576 6.470) 6.659 ======================= Grid point 113 (46/96) ======================= q-point: ( 0.14 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -3.618 8.706 -3.501) 10.057 1.762 ( -4.393 -4.909 -4.910) 8.216 1.859 ( 4.170 11.730 -3.105) 12.831 2.020 ( 2.456 0.784 -0.682) 2.667 2.073 ( 0.969 -3.531 -0.518) 3.698 2.120 ( -6.158 -3.424 2.851) 7.600 2.325 ( -3.601 0.031 1.390) 3.860 2.368 ( -3.051 -3.548 1.952) 5.070 2.760 ( 2.430 4.495 -1.615) 5.359 2.809 ( 2.013 -0.556 -2.230) 3.056 2.930 ( 0.951 6.986 4.301) 8.259 2.996 ( -0.648 0.451 2.539) 2.659 3.542 ( 1.008 1.528 -0.432) 1.880 3.580 ( 0.916 -2.115 -1.659) 2.839 3.619 ( -0.444 0.882 -1.625) 1.901 3.638 ( 0.845 -1.066 -0.694) 1.527 3.778 ( 1.100 0.411 -5.304) 5.432 3.805 ( 0.581 -2.337 -4.539) 5.138 4.054 ( -1.324 0.070 4.925) 5.100 4.067 ( -0.569 -1.276 5.030) 5.220 4.232 ( -1.255 2.559 -1.560) 3.249 4.290 ( -1.931 -3.265 -0.921) 3.904 4.384 ( -1.245 2.818 4.060) 5.097 4.473 ( -3.476 -5.592 1.354) 6.723 7.846 ( 2.210 2.229 0.568) 3.190 7.883 ( 1.736 -1.464 -0.556) 2.338 7.920 ( 1.456 -0.488 0.901) 1.780 7.933 ( 1.163 -1.977 1.415) 2.695 8.756 ( 0.081 0.107 -0.751) 0.763 8.780 ( -0.135 -1.637 -1.173) 2.019 8.828 ( -0.679 -1.950 0.705) 2.182 8.836 ( -0.505 -3.132 1.313) 3.434 9.789 ( 4.203 3.245 -2.329) 5.798 9.842 ( 3.265 -1.955 -3.291) 5.031 10.012 ( 1.337 3.885 7.362) 8.431 10.066 ( 0.592 -1.298 5.805) 5.977 ======================= Grid point 114 (47/96) ======================= q-point: ( 0.29 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -0.123 7.127 0.416) 7.140 1.691 ( -2.418 -2.436 -1.374) 3.697 1.890 ( -3.595 4.962 2.982) 6.815 1.959 ( -8.939 -1.838 2.467) 9.453 2.029 ( 1.856 5.210 -3.933) 6.787 2.146 ( 4.483 -5.305 -6.799) 9.719 2.242 ( -3.697 3.350 0.687) 5.036 2.336 ( -1.350 -5.578 0.387) 5.752 2.815 ( 3.292 3.965 -1.395) 5.339 2.852 ( 2.493 0.311 -1.614) 2.986 2.944 ( 0.291 4.906 2.465) 5.498 2.973 ( -1.719 1.762 1.259) 2.765 3.563 ( 1.109 1.745 -0.735) 2.195 3.603 ( 1.409 -1.775 -1.662) 2.811 3.610 ( -0.483 1.328 -2.008) 2.456 3.652 ( 0.474 -2.481 -1.775) 3.087 3.812 ( 2.520 0.146 -3.148) 4.035 3.825 ( 1.794 -1.361 -2.721) 3.532 4.014 ( -2.961 0.059 3.730) 4.763 4.038 ( -2.814 -2.349 3.783) 5.268 4.213 ( -0.300 1.994 -0.415) 2.059 4.258 ( -0.997 -2.262 0.133) 2.476 4.348 ( -2.505 0.563 3.940) 4.703 4.389 ( -5.050 -3.098 2.212) 6.324 7.896 ( 2.795 1.799 0.823) 3.425 7.921 ( 2.026 -0.573 -0.031) 2.106 7.951 ( 1.620 -0.940 0.876) 2.068 7.958 ( 1.326 -1.811 1.231) 2.560 8.759 ( 0.217 0.274 -0.461) 0.579 8.777 ( -0.274 -0.905 -0.814) 1.248 8.814 ( -0.687 -2.461 0.552) 2.614 8.823 ( -0.709 -3.739 0.955) 3.923 9.887 ( 5.723 2.647 -1.179) 6.414 9.920 ( 4.600 -0.394 -1.709) 4.923 10.038 ( 1.203 2.584 5.280) 6.000 10.076 ( 0.203 -0.796 4.050) 4.132 ======================= Grid point 115 (48/96) ======================= q-point: ( 0.43 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 3.960 5.530 2.759) 7.340 1.679 ( 0.345 2.170 0.952) 2.395 1.775 ( -5.423 -1.701 4.218) 7.078 1.805 ( -6.650 -2.642 2.152) 7.472 2.100 ( 4.251 7.505 -4.520) 9.738 2.170 ( -2.926 6.377 -1.731) 7.226 2.238 ( 3.621 -5.838 -5.430) 8.757 2.300 ( -2.638 -6.162 -2.888) 7.298 2.877 ( 3.144 3.364 -0.945) 4.700 2.899 ( 2.328 1.439 -0.691) 2.823 2.931 ( -2.231 2.864 -0.228) 3.637 2.937 ( -1.564 2.502 0.711) 3.035 3.582 ( 0.906 2.075 -1.361) 2.641 3.597 ( -0.708 2.324 -2.058) 3.184 3.631 ( 1.314 -2.794 -1.907) 3.628 3.651 ( -0.648 -2.999 -2.421) 3.908 3.868 ( 3.410 0.260 -0.148) 3.423 3.879 ( 3.681 -0.859 -0.191) 3.784 3.947 ( -3.786 -0.455 1.508) 4.100 3.966 ( -4.335 -2.307 1.559) 5.152 4.229 ( 2.108 1.221 1.283) 2.753 4.261 ( 1.144 -1.636 1.767) 2.666 4.292 ( -3.620 -0.480 2.921) 4.676 4.305 ( -3.136 -1.549 2.995) 4.605 7.939 ( 1.545 1.344 0.827) 2.208 7.948 ( 0.609 0.652 0.449) 0.999 7.974 ( 0.696 -1.610 1.022) 2.030 7.976 ( 0.464 -1.824 0.996) 2.129 8.764 ( 0.308 0.389 -0.277) 0.568 8.771 ( -0.356 0.021 -0.394) 0.532 8.807 ( -0.052 -3.447 0.413) 3.472 8.811 ( -0.513 -3.957 0.566) 4.030 9.982 ( 3.764 2.811 0.836) 4.772 9.996 ( 2.765 2.102 0.747) 3.553 10.048 ( -0.008 0.145 2.266) 2.270 10.066 ( -1.298 -0.866 1.764) 2.355 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 0.000 19.957) 19.957 0.908 ( 0.000 0.000 20.283) 20.283 1.227 ( 0.000 0.000 21.121) 21.121 1.575 ( 0.000 0.000 -12.040) 12.040 1.725 ( 0.000 0.000 -10.177) 10.177 2.023 ( 0.000 0.000 16.538) 16.538 2.085 ( 0.000 0.000 3.588) 3.588 2.194 ( 0.000 0.000 -1.147) 1.147 2.219 ( 0.000 0.000 -14.019) 14.019 2.555 ( 0.000 0.000 -6.588) 6.588 2.738 ( 0.000 0.000 6.941) 6.941 2.931 ( 0.000 0.000 -3.183) 3.183 3.560 ( 0.000 0.000 2.989) 2.989 3.606 ( 0.000 0.000 1.697) 1.697 3.694 ( 0.000 0.000 -1.554) 1.554 3.748 ( 0.000 0.000 -4.656) 4.656 3.955 ( 0.000 0.000 2.974) 2.974 3.988 ( 0.000 0.000 -2.695) 2.695 4.009 ( 0.000 0.000 -4.683) 4.683 4.016 ( 0.000 0.000 0.301) 0.301 4.302 ( 0.000 0.000 5.479) 5.479 4.579 ( 0.000 0.000 -5.325) 5.325 4.705 ( 0.000 0.000 4.042) 4.042 4.872 ( 0.000 0.000 -4.127) 4.127 7.645 ( 0.000 0.000 3.883) 3.883 7.946 ( 0.000 0.000 -8.883) 8.883 8.052 ( 0.000 0.000 3.357) 3.357 8.310 ( 0.000 0.000 -10.122) 10.122 8.835 ( 0.000 0.000 2.536) 2.536 8.953 ( 0.000 0.000 -2.765) 2.765 9.131 ( 0.000 0.000 2.959) 2.959 9.271 ( 0.000 0.000 -3.297) 3.297 9.300 ( 0.000 0.000 10.379) 10.379 9.640 ( 0.000 0.000 -6.370) 6.370 10.012 ( 0.000 0.000 3.249) 3.249 10.094 ( 0.000 0.000 -0.826) 0.826 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 5.163 0.000 16.882) 17.654 0.978 ( 7.071 0.000 18.615) 19.912 1.347 ( 9.185 0.000 11.106) 14.412 1.596 ( 1.990 0.000 -10.672) 10.856 1.699 ( 0.052 0.000 -1.738) 1.739 1.971 ( -4.924 0.000 15.818) 16.567 2.051 ( -3.325 0.000 3.484) 4.816 2.180 ( -1.580 0.000 -1.763) 2.368 2.325 ( 9.127 0.000 -12.866) 15.775 2.449 ( -9.659 0.000 -2.023) 9.869 2.745 ( -1.111 0.000 2.006) 2.294 2.898 ( -2.717 0.000 -3.444) 4.387 3.554 ( -0.176 0.000 3.042) 3.047 3.621 ( 1.534 0.000 1.310) 2.017 3.653 ( -2.232 0.000 -0.552) 2.299 3.746 ( -0.204 0.000 -4.291) 4.296 3.952 ( -0.339 0.000 2.863) 2.883 3.963 ( 0.993 0.000 0.722) 1.228 4.008 ( -0.872 0.000 0.406) 0.962 4.125 ( 5.639 0.000 -6.581) 8.666 4.286 ( -1.464 0.000 4.517) 4.748 4.463 ( -9.145 0.000 -0.390) 9.153 4.749 ( 1.713 0.000 -1.340) 2.175 4.826 ( -3.709 0.000 -4.544) 5.865 7.713 ( 6.081 0.000 0.584) 6.109 7.971 ( 2.288 0.000 -8.000) 8.320 8.074 ( 2.413 0.000 2.241) 3.293 8.314 ( 0.299 0.000 -9.501) 9.506 8.840 ( 0.555 0.000 2.388) 2.452 8.946 ( -0.768 0.000 -2.158) 2.291 9.140 ( 0.980 0.000 2.290) 2.491 9.265 ( -0.569 0.000 -3.116) 3.168 9.322 ( 2.242 0.000 10.794) 11.024 9.642 ( -0.365 0.000 -3.847) 3.865 10.013 ( -0.169 0.000 2.121) 2.127 10.082 ( 0.362 0.000 0.101) 0.376 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 12.759 0.000 10.628) 16.606 1.152 ( 10.863 0.000 15.027) 18.542 1.456 ( 3.169 0.000 -5.994) 6.781 1.623 ( -0.323 0.000 -4.898) 4.909 1.786 ( 1.430 0.000 13.791) 13.865 1.886 ( 2.432 0.000 14.554) 14.756 1.985 ( -2.568 0.000 1.035) 2.769 2.134 ( -3.252 0.000 -3.273) 4.614 2.236 ( -11.702 0.000 0.339) 11.707 2.494 ( 6.453 0.000 -7.894) 10.196 2.672 ( -4.774 0.000 -1.894) 5.136 2.857 ( -1.904 0.000 -5.242) 5.577 3.574 ( 2.422 0.000 2.862) 3.749 3.644 ( 1.053 0.000 0.078) 1.056 3.658 ( 2.213 0.000 0.354) 2.241 3.740 ( -0.493 0.000 -3.337) 3.373 3.945 ( -0.262 0.000 2.523) 2.537 3.986 ( -1.363 0.000 0.732) 1.547 3.998 ( 2.102 0.000 3.514) 4.095 4.154 ( -2.437 0.000 0.124) 2.440 4.250 ( -3.352 0.000 2.123) 3.968 4.303 ( -6.192 0.000 -1.670) 6.413 4.736 ( -1.666 0.000 -5.387) 5.639 4.786 ( -1.093 0.000 -7.367) 7.448 7.831 ( 5.924 0.000 -2.195) 6.318 8.005 ( 0.736 0.000 -5.001) 5.055 8.141 ( 4.447 0.000 -1.607) 4.728 8.314 ( -0.523 0.000 -8.013) 8.030 8.855 ( 1.007 0.000 1.953) 2.197 8.927 ( -1.213 0.000 -0.922) 1.523 9.165 ( 1.539 0.000 0.888) 1.777 9.250 ( -1.086 0.000 -2.582) 2.801 9.378 ( 3.574 0.000 11.579) 12.117 9.605 ( -3.538 0.000 4.090) 5.408 10.034 ( 2.849 0.000 -1.623) 3.279 10.112 ( 1.961 0.000 -2.349) 3.060 ======================= Grid point 157 (52/96) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 12.836 0.000 8.083) 15.169 1.363 ( 11.162 0.000 10.845) 15.563 1.477 ( -4.528 0.000 2.916) 5.386 1.547 ( -7.691 0.000 4.873) 9.105 1.733 ( 3.047 0.000 3.877) 4.931 1.904 ( -10.193 0.000 1.862) 10.362 1.989 ( 2.801 0.000 -4.138) 4.997 2.062 ( -4.297 0.000 -4.768) 6.418 2.199 ( 11.152 0.000 10.216) 15.124 2.425 ( -10.784 0.000 6.570) 12.628 2.712 ( 6.085 0.000 -10.072) 11.767 2.807 ( -3.751 0.000 -7.812) 8.666 3.632 ( 3.202 0.000 2.640) 4.150 3.666 ( 0.193 0.000 1.217) 1.232 3.698 ( 1.882 0.000 -0.835) 2.059 3.726 ( -1.083 0.000 -2.100) 2.363 3.946 ( 0.404 0.000 1.955) 1.996 3.961 ( -1.178 0.000 1.281) 1.741 4.026 ( 1.268 0.000 5.247) 5.398 4.080 ( -4.317 0.000 3.220) 5.386 4.191 ( -0.272 0.000 0.546) 0.610 4.229 ( -3.224 0.000 -1.513) 3.562 4.730 ( 0.930 0.000 -9.024) 9.072 4.758 ( -1.764 0.000 -9.313) 9.478 7.928 ( 4.406 0.000 -2.721) 5.179 7.991 ( -2.168 0.000 -3.198) 3.863 8.225 ( 4.170 0.000 -4.511) 6.143 8.288 ( -2.365 0.000 -6.320) 6.748 8.877 ( 1.287 0.000 1.245) 1.791 8.902 ( -1.363 0.000 0.277) 1.391 9.195 ( 1.669 0.000 -0.529) 1.751 9.225 ( -1.483 0.000 -1.709) 2.263 9.450 ( 4.053 0.000 11.652) 12.337 9.528 ( -4.253 0.000 9.733) 10.621 10.098 ( 3.118 0.000 -4.650) 5.599 10.131 ( -0.295 0.000 -4.636) 4.646 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 -1.333 19.710) 19.755 0.901 ( 0.000 6.720 17.042) 18.319 1.458 ( 0.000 18.017 13.720) 22.646 1.614 ( 0.000 3.347 -12.733) 13.165 1.748 ( 0.000 2.716 -7.070) 7.574 2.012 ( 0.000 -0.598 15.557) 15.568 2.164 ( 0.000 7.024 3.988) 8.077 2.224 ( 0.000 3.567 -7.225) 8.057 2.291 ( 0.000 6.443 -5.941) 8.764 2.539 ( 0.000 -1.562 -6.217) 6.410 2.726 ( 0.000 -1.285 6.570) 6.694 2.908 ( 0.000 -2.258 -3.052) 3.797 3.537 ( 0.000 -1.620 2.137) 2.682 3.607 ( 0.000 -5.817 0.481) 5.837 3.619 ( 0.000 0.829 0.882) 1.210 3.749 ( 0.000 -1.037 -5.664) 5.758 3.957 ( 0.000 -0.204 1.501) 1.515 3.959 ( 0.000 -3.977 1.754) 4.347 3.998 ( 0.000 1.309 -1.679) 2.129 4.032 ( 0.000 1.635 -3.449) 3.817 4.292 ( 0.000 -0.938 5.228) 5.311 4.587 ( 0.000 -0.287 -7.346) 7.351 4.675 ( 0.000 -2.941 4.991) 5.793 4.876 ( 0.000 -0.219 -4.119) 4.125 7.660 ( 0.000 1.506 3.688) 3.984 7.933 ( 0.000 -1.119 -8.119) 8.196 8.039 ( 0.000 -1.187 3.020) 3.245 8.251 ( 0.000 -4.545 -7.115) 8.442 8.867 ( 0.000 2.603 2.697) 3.748 9.025 ( 0.000 3.373 -4.230) 5.410 9.129 ( 0.000 -0.523 2.210) 2.271 9.141 ( 0.000 -4.564 3.169) 5.556 9.473 ( 0.000 9.724 0.609) 9.743 9.626 ( 0.000 -0.978 -4.695) 4.796 9.979 ( 0.000 -2.878 3.502) 4.533 10.042 ( 0.000 -4.163 0.503) 4.193 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.14 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 5.593 2.397 15.790) 16.922 0.998 ( 8.484 3.869 15.827) 18.370 1.500 ( 2.174 11.271 0.416) 11.486 1.644 ( 2.806 4.992 -8.352) 10.126 1.743 ( 2.253 5.210 3.628) 6.737 1.975 ( -3.540 0.651 14.938) 15.366 2.118 ( -4.134 6.096 3.424) 8.123 2.237 ( -0.765 5.440 -2.850) 6.188 2.360 ( 7.225 3.601 -10.072) 12.908 2.441 ( -8.825 -0.714 -1.853) 9.046 2.730 ( -1.054 -1.477 1.963) 2.673 2.875 ( -2.732 -2.209 -3.329) 4.840 3.536 ( 0.198 -1.407 2.266) 2.674 3.598 ( -0.129 -3.622 0.306) 3.637 3.635 ( 1.302 0.310 0.647) 1.487 3.736 ( -0.751 -1.084 -4.366) 4.561 3.943 ( -0.477 -0.420 1.640) 1.759 3.958 ( -0.364 -3.609 1.949) 4.118 3.995 ( 0.976 2.149 0.719) 2.467 4.122 ( 5.109 -0.220 -5.909) 7.814 4.279 ( -1.015 -0.834 3.971) 4.183 4.465 ( -9.273 -0.329 -0.915) 9.324 4.726 ( 2.195 -2.689 -1.784) 3.902 4.820 ( -5.111 -0.652 -3.594) 6.282 7.715 ( 5.070 0.392 1.534) 5.312 7.954 ( 1.870 -1.423 -7.155) 7.531 8.060 ( 2.306 -1.284 1.963) 3.289 8.256 ( 0.425 -4.544 -6.755) 8.152 8.870 ( 0.311 2.297 2.464) 3.383 8.999 ( -2.203 2.378 -3.007) 4.421 9.145 ( 1.672 -2.759 3.438) 4.714 9.167 ( 2.111 -0.752 1.121) 2.506 9.476 ( 0.345 9.427 1.627) 9.573 9.639 ( 0.738 -0.063 -3.202) 3.287 9.978 ( -0.383 -2.923 2.510) 3.872 10.038 ( 0.885 -3.655 0.765) 3.838 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.29 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 12.072 2.641 10.410) 16.158 1.192 ( 11.771 3.689 12.214) 17.359 1.515 ( 1.004 4.864 -7.867) 9.304 1.662 ( -1.995 3.388 -2.148) 4.480 1.837 ( 0.274 5.028 10.429) 11.580 1.937 ( 4.213 5.743 13.389) 15.166 2.032 ( -3.652 4.149 1.744) 5.796 2.203 ( -2.682 6.308 -3.483) 7.689 2.238 ( -10.547 0.275 0.450) 10.560 2.506 ( 5.097 1.371 -5.677) 7.751 2.669 ( -3.469 -0.129 -2.373) 4.205 2.834 ( -1.791 -2.203 -4.831) 5.603 3.557 ( 2.093 -1.452 2.387) 3.491 3.614 ( 1.669 -2.342 0.165) 2.881 3.665 ( 1.835 0.287 -0.067) 1.858 3.728 ( -0.284 -1.178 -3.150) 3.375 3.939 ( 0.026 -0.357 2.043) 2.074 3.951 ( -0.269 -2.553 1.935) 3.215 4.025 ( 1.741 2.105 2.458) 3.675 4.147 ( -2.418 -0.637 -0.021) 2.500 4.272 ( -0.498 0.870 -1.681) 1.957 4.291 ( -7.954 -0.567 0.373) 7.983 4.720 ( -3.333 -1.678 -4.044) 5.503 4.744 ( -1.288 -3.944 -6.187) 7.449 7.819 ( 5.524 -0.814 -0.884) 5.653 7.981 ( 0.565 -1.906 -4.391) 4.820 8.122 ( 4.044 -1.694 -1.222) 4.552 8.261 ( -0.077 -4.307 -5.930) 7.330 8.879 ( 0.638 1.637 1.861) 2.559 8.956 ( -2.180 1.344 -1.398) 2.918 9.183 ( 2.021 -1.593 2.786) 3.793 9.204 ( 1.654 0.462 0.518) 1.794 9.489 ( 1.117 8.403 4.363) 9.534 9.627 ( -2.213 2.446 2.949) 4.425 9.995 ( 2.675 -3.353 -1.023) 4.410 10.073 ( 1.981 -3.484 -1.912) 4.441 ======================= Grid point 164 (56/96) ======================= q-point: ( 0.43 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 12.279 1.557 8.522) 15.028 1.411 ( 9.310 3.274 8.727) 13.174 1.516 ( -4.766 4.146 4.002) 7.478 1.581 ( -3.758 2.876 1.963) 5.124 1.787 ( 0.476 5.248 4.563) 6.971 1.926 ( -10.219 2.379 1.787) 10.644 2.019 ( 3.483 2.619 -4.401) 6.193 2.099 ( -4.369 3.277 -4.481) 7.065 2.258 ( 9.305 6.004 8.438) 13.922 2.445 ( -8.899 2.216 6.070) 10.998 2.711 ( 5.191 -0.034 -8.799) 10.216 2.791 ( -3.134 -1.505 -6.945) 7.766 3.606 ( 2.648 -2.178 2.320) 4.140 3.636 ( -0.098 -2.464 1.301) 2.788 3.699 ( 1.682 -0.134 -1.474) 2.241 3.721 ( -0.580 -0.706 -2.426) 2.592 3.947 ( 0.811 0.123 1.824) 2.000 3.954 ( 0.447 -0.321 1.543) 1.638 4.037 ( -0.185 0.872 4.587) 4.672 4.077 ( -4.124 -0.401 2.872) 5.041 4.203 ( -0.120 0.741 -0.225) 0.783 4.243 ( -2.892 1.191 -1.886) 3.652 4.690 ( 0.319 -3.821 -7.348) 8.288 4.715 ( -1.827 -4.099 -7.971) 9.148 7.911 ( 4.113 -1.385 -1.847) 4.717 7.968 ( -1.926 -1.821 -2.632) 3.735 8.197 ( 3.511 -2.564 -3.577) 5.630 8.246 ( -1.675 -3.580 -4.917) 6.309 8.895 ( 1.082 1.087 1.009) 1.836 8.920 ( -1.644 0.944 -0.066) 1.897 9.214 ( 1.172 0.050 1.379) 1.810 9.223 ( 0.241 0.532 0.586) 0.827 9.521 ( 2.290 6.614 7.206) 10.046 9.573 ( -3.094 4.645 7.360) 9.237 10.057 ( 3.125 -3.586 -4.207) 6.350 10.091 ( -0.336 -3.560 -4.219) 5.531 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 7.418 11.614) 13.780 1.079 ( 0.000 10.599 10.743) 15.091 1.680 ( 0.000 2.902 -13.158) 13.474 1.758 ( 0.000 7.332 -11.478) 13.620 1.917 ( 0.000 17.072 12.216) 20.993 2.010 ( 0.000 1.038 15.799) 15.833 2.334 ( 0.000 6.622 -6.882) 9.550 2.337 ( 0.000 9.835 3.267) 10.364 2.449 ( 0.000 8.480 -2.447) 8.826 2.501 ( 0.000 -1.472 -4.457) 4.694 2.687 ( 0.000 -2.484 5.692) 6.211 2.851 ( 0.000 -2.924 -2.991) 4.183 3.514 ( 0.000 -0.535 0.334) 0.631 3.520 ( 0.000 -2.633 0.608) 2.702 3.630 ( 0.000 0.115 -0.579) 0.591 3.715 ( 0.000 -2.034 -5.429) 5.798 3.874 ( 0.000 -4.572 3.034) 5.487 3.938 ( 0.000 -1.770 -0.730) 1.915 4.040 ( 0.000 2.595 -0.642) 2.673 4.070 ( 0.000 1.981 -2.036) 2.841 4.265 ( 0.000 -1.706 4.680) 4.981 4.549 ( 0.000 -3.368 -7.533) 8.252 4.599 ( 0.000 -4.312 6.841) 8.086 4.841 ( 0.000 -3.443 -3.764) 5.101 7.702 ( 0.000 2.562 3.229) 4.122 7.909 ( 0.000 -1.170 -6.164) 6.274 8.010 ( 0.000 -1.623 2.386) 2.886 8.159 ( 0.000 -4.570 -4.003) 6.075 8.899 ( 0.000 -0.360 1.862) 1.896 8.974 ( 0.000 -5.159 1.847) 5.479 9.097 ( 0.000 -2.729 0.821) 2.850 9.132 ( 0.000 -0.557 -3.329) 3.376 9.617 ( 0.000 0.241 -0.784) 0.820 9.650 ( 0.000 7.244 -2.684) 7.725 9.931 ( 0.000 -0.839 4.513) 4.591 9.983 ( 0.000 -0.516 1.520) 1.605 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.14 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 6.996 7.532 10.036) 14.367 1.136 ( 6.022 9.296 9.941) 14.883 1.640 ( -2.902 3.779 -10.807) 11.811 1.770 ( 0.393 5.778 -10.154) 11.689 1.948 ( 0.849 9.243 9.596) 13.350 2.022 ( 3.701 9.105 15.550) 18.396 2.265 ( -5.814 7.952 2.810) 10.244 2.367 ( -0.640 4.403 -6.389) 7.785 2.412 ( -5.977 2.365 -0.682) 6.464 2.489 ( 3.030 6.896 -2.688) 7.997 2.691 ( -0.260 -2.126 1.953) 2.898 2.822 ( -2.487 -2.476 -3.231) 4.770 3.514 ( 0.204 -0.656 0.725) 0.998 3.533 ( 1.400 -2.275 0.281) 2.686 3.641 ( 1.092 0.009 -0.684) 1.289 3.707 ( -0.559 -1.636 -4.487) 4.809 3.879 ( 0.634 -4.008 2.853) 4.960 3.931 ( -0.348 -1.325 -0.018) 1.370 4.043 ( 0.956 2.544 0.252) 2.729 4.121 ( 3.264 0.286 -3.650) 4.905 4.253 ( -0.940 -1.773 3.591) 4.114 4.440 ( -7.917 -2.031 -0.805) 8.213 4.645 ( 1.550 -5.094 -0.516) 5.350 4.784 ( -5.587 -3.240 -2.807) 7.042 7.737 ( 3.438 1.821 2.394) 4.568 7.926 ( 1.470 -1.280 -5.443) 5.782 8.029 ( 2.035 -1.741 1.692) 3.168 8.164 ( 0.434 -4.547 -3.719) 5.891 8.892 ( -0.532 -0.842 1.608) 1.891 8.968 ( -1.051 -4.363 0.014) 4.488 9.092 ( 1.082 -1.998 2.441) 3.334 9.171 ( 2.554 -1.751 -1.636) 3.502 9.645 ( 1.779 3.311 -0.888) 3.862 9.655 ( 1.423 5.188 -2.173) 5.802 9.938 ( 0.086 -0.205 3.258) 3.266 9.981 ( 0.590 -0.867 1.768) 2.056 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 10.793 6.679 7.676) 14.834 1.296 ( 10.558 6.870 8.044) 14.946 1.610 ( 0.373 4.231 -6.629) 7.873 1.739 ( -4.751 4.261 1.031) 6.464 1.953 ( 1.430 5.416 0.292) 5.609 2.107 ( -4.668 7.505 5.131) 10.220 2.131 ( -2.452 7.426 8.090) 11.252 2.244 ( -6.739 0.895 -1.880) 7.053 2.365 ( -0.568 9.205 -1.587) 9.359 2.560 ( 2.031 4.283 -0.717) 4.794 2.677 ( 0.112 1.195 -2.686) 2.942 2.783 ( -1.420 -2.126 -3.695) 4.493 3.529 ( 1.452 -1.163 1.412) 2.336 3.566 ( 1.792 -2.189 0.168) 2.834 3.665 ( 1.394 -0.312 -1.324) 1.947 3.701 ( -0.120 -1.379 -3.323) 3.600 3.901 ( 1.793 -2.444 2.386) 3.857 3.931 ( 0.465 -0.722 0.723) 1.123 4.068 ( 1.108 1.964 1.261) 2.584 4.131 ( -2.412 -0.902 -0.058) 2.576 4.246 ( -1.514 -2.198 -1.072) 2.877 4.302 ( -4.565 0.451 -0.839) 4.663 4.643 ( -1.931 -5.868 -3.288) 6.998 4.666 ( -5.609 -3.774 -1.792) 6.994 7.815 ( 4.460 0.605 0.894) 4.589 7.947 ( 0.483 -1.305 -3.428) 3.699 8.082 ( 3.268 -2.240 -0.241) 3.970 8.172 ( 0.297 -4.366 -3.124) 5.376 8.886 ( -0.072 -1.379 1.058) 1.739 8.938 ( -1.768 -3.055 -0.896) 3.642 9.135 ( 2.898 -2.521 4.144) 5.650 9.207 ( 1.134 -2.423 0.352) 2.698 9.660 ( 0.808 7.935 0.316) 7.983 9.701 ( 1.594 4.418 0.175) 4.700 9.944 ( 1.464 -0.480 0.736) 1.708 10.009 ( 1.673 -1.884 -0.437) 2.557 ======================= Grid point 171 (60/96) ======================= q-point: ( 0.43 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 10.678 4.817 7.309) 13.807 1.481 ( 4.637 4.128 7.782) 9.955 1.623 ( -3.253 5.812 3.903) 7.720 1.650 ( 1.681 4.272 -1.688) 4.891 1.912 ( -4.682 5.979 5.171) 9.187 1.976 ( -8.975 1.679 1.390) 9.236 2.084 ( 4.080 3.792 -6.454) 8.525 2.181 ( -4.499 4.844 -5.603) 8.666 2.422 ( 5.877 9.845 5.611) 12.765 2.526 ( -4.463 6.048 4.292) 8.655 2.719 ( 2.905 1.101 -5.190) 6.049 2.760 ( -1.459 -1.087 -4.373) 4.736 3.562 ( 1.838 -1.935 1.668) 3.147 3.584 ( -0.166 -2.496 1.048) 2.712 3.688 ( 0.978 -0.893 -2.480) 2.811 3.699 ( -0.186 -1.267 -2.888) 3.159 3.948 ( 2.886 -0.358 1.338) 3.201 3.953 ( 1.823 0.264 0.980) 2.087 4.048 ( -2.659 -0.303 2.870) 3.924 4.065 ( -4.091 -0.453 2.110) 4.626 4.213 ( 1.388 0.298 -0.663) 1.567 4.264 ( -2.602 0.715 -2.324) 3.561 4.590 ( -0.848 -5.810 -3.517) 6.845 4.610 ( -2.197 -5.995 -4.519) 7.822 7.891 ( 3.444 -0.311 -0.436) 3.486 7.938 ( -1.508 -0.962 -1.725) 2.485 8.138 ( 2.462 -3.051 -1.697) 4.273 8.169 ( -0.800 -3.852 -2.499) 4.661 8.891 ( 0.627 -1.785 0.388) 1.932 8.909 ( -1.303 -2.269 -0.359) 2.641 9.185 ( 2.175 -2.885 3.710) 5.179 9.212 ( -0.628 -2.854 2.243) 3.684 9.680 ( 1.293 8.471 2.420) 8.904 9.703 ( -0.938 7.664 2.888) 8.244 9.991 ( 2.751 -2.032 -2.562) 4.273 10.023 ( -0.450 -2.300 -2.669) 3.552 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 11.648 2.883) 11.999 1.302 ( 0.000 11.359 3.621) 11.922 1.728 ( 0.000 2.093 -9.791) 10.013 1.860 ( 0.000 3.952 -9.465) 10.257 2.022 ( 0.000 2.099 10.733) 10.936 2.298 ( 0.000 16.854 9.312) 19.255 2.381 ( 0.000 -2.618 -6.273) 6.798 2.511 ( 0.000 4.754 2.147) 5.216 2.539 ( 0.000 3.793 0.632) 3.845 2.588 ( 0.000 5.061 -2.865) 5.816 2.661 ( 0.000 2.948 5.703) 6.419 2.841 ( 0.000 3.542 -2.641) 4.419 3.497 ( 0.000 -0.022 -0.075) 0.078 3.517 ( 0.000 0.753 -1.367) 1.561 3.621 ( 0.000 -0.983 -1.257) 1.595 3.676 ( 0.000 -1.853 -4.341) 4.720 3.782 ( 0.000 -4.437 2.960) 5.334 3.884 ( 0.000 -3.591 -2.428) 4.335 4.094 ( 0.000 2.717 -0.146) 2.721 4.106 ( 0.000 1.515 -0.302) 1.545 4.227 ( 0.000 -2.031 4.094) 4.570 4.463 ( 0.000 -5.017 -5.783) 7.656 4.520 ( 0.000 -3.229 7.514) 8.178 4.746 ( 0.000 -5.773 -3.044) 6.526 7.755 ( 0.000 2.641 2.560) 3.678 7.887 ( 0.000 -1.014 -3.724) 3.860 7.976 ( 0.000 -1.705 1.809) 2.486 8.071 ( 0.000 -4.242 -1.759) 4.592 8.848 ( 0.000 -4.030 0.138) 4.032 8.879 ( 0.000 -4.201 0.254) 4.209 9.021 ( 0.000 -4.883 0.839) 4.955 9.067 ( 0.000 -5.362 -1.425) 5.548 9.635 ( 0.000 1.548 1.445) 2.118 9.742 ( 0.000 2.315 -4.058) 4.672 9.966 ( 0.000 3.995 6.038) 7.241 10.035 ( 0.000 4.877 1.926) 5.244 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.14 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 5.605 10.458 3.500) 12.371 1.346 ( 4.597 11.298 3.499) 12.689 1.699 ( -2.185 2.330 -6.620) 7.350 1.875 ( 0.520 4.715 -9.420) 10.547 2.003 ( -1.252 1.612 7.754) 8.018 2.327 ( 0.856 11.660 7.922) 14.122 2.338 ( -3.540 -0.683 -4.162) 5.506 2.387 ( -9.000 2.921 2.908) 9.899 2.554 ( -2.097 5.914 -2.129) 6.626 2.616 ( 4.238 4.964 -0.035) 6.527 2.681 ( 1.327 3.801 3.393) 5.266 2.827 ( -1.347 4.047 -2.593) 4.991 3.508 ( 1.082 -0.352 -0.328) 1.184 3.514 ( -0.123 0.576 -0.746) 0.950 3.630 ( 0.925 -1.126 -1.514) 2.101 3.674 ( -0.129 -1.653 -4.117) 4.438 3.799 ( 1.888 -3.814 2.636) 5.006 3.885 ( 0.265 -3.221 -1.707) 3.655 4.090 ( 0.308 2.019 0.534) 2.111 4.135 ( 1.420 1.088 -1.168) 2.136 4.212 ( -1.057 -2.157 3.497) 4.243 4.392 ( -5.486 -2.740 -1.557) 6.327 4.542 ( 0.553 -4.755 2.453) 5.379 4.695 ( -5.119 -5.365 -2.134) 7.716 7.781 ( 2.602 2.439 2.264) 4.225 7.904 ( 1.509 -0.951 -3.280) 3.734 7.994 ( 1.774 -1.789 1.495) 2.930 8.077 ( 0.651 -4.077 -1.543) 4.408 8.841 ( -0.515 -3.622 0.173) 3.663 8.875 ( -0.521 -4.391 -0.345) 4.435 9.026 ( 0.886 -4.831 1.648) 5.181 9.084 ( 1.328 -6.322 -0.758) 6.504 9.677 ( 4.186 1.907 0.876) 4.682 9.756 ( 1.476 3.170 -3.297) 4.806 9.977 ( 1.027 3.817 4.911) 6.304 10.028 ( -0.566 4.852 1.904) 5.243 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.29 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 8.652 8.008 4.735) 12.705 1.467 ( 7.787 10.053 3.931) 13.310 1.679 ( 0.730 2.684 -2.649) 3.841 1.835 ( -4.793 5.345 0.245) 7.183 2.019 ( 2.909 1.196 -4.508) 5.497 2.178 ( -10.446 1.222 4.427) 11.411 2.204 ( -9.855 -0.586 -0.810) 9.905 2.347 ( -1.991 5.647 -2.788) 6.605 2.556 ( 2.740 9.598 2.183) 10.217 2.678 ( 1.420 7.321 1.042) 7.529 2.711 ( 2.463 2.772 0.393) 3.729 2.800 ( -1.336 4.231 -2.208) 4.956 3.517 ( 0.649 -0.036 0.048) 0.652 3.533 ( 1.130 -1.133 -0.075) 1.602 3.651 ( 1.094 -1.294 -2.075) 2.679 3.673 ( -0.048 -1.449 -3.690) 3.964 3.852 ( 3.674 -2.399 1.965) 4.808 3.901 ( 1.574 -2.342 -0.530) 2.871 4.088 ( -1.815 -0.200 1.535) 2.385 4.124 ( -1.793 0.367 -0.069) 1.831 4.205 ( -0.521 -1.544 0.773) 1.804 4.303 ( -2.741 -0.362 -1.714) 3.254 4.527 ( -2.047 -5.314 0.127) 5.696 4.577 ( -6.529 -4.786 -0.194) 8.097 7.842 ( 3.490 1.891 1.480) 4.236 7.930 ( 0.925 -0.524 -2.044) 2.304 8.037 ( 2.626 -2.168 0.621) 3.461 8.091 ( 0.730 -3.675 -1.061) 3.894 8.834 ( -0.231 -3.329 0.080) 3.338 8.861 ( -0.935 -4.082 -0.737) 4.252 9.054 ( 1.770 -5.875 2.545) 6.642 9.103 ( 0.576 -7.275 0.535) 7.317 9.770 ( 4.868 3.414 0.399) 5.959 9.796 ( 2.774 4.965 -1.339) 5.842 9.991 ( 0.251 4.222 2.294) 4.812 10.022 ( 0.099 3.213 1.235) 3.444 ======================= Grid point 178 (64/96) ======================= q-point: ( 0.43 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 8.577 5.934 6.069) 12.066 1.580 ( 0.457 5.625 8.256) 10.000 1.728 ( 3.580 5.301 -2.013) 6.706 1.761 ( 0.136 6.081 -0.138) 6.084 1.972 ( -7.119 -0.316 5.490) 8.995 1.996 ( -8.511 0.986 0.666) 8.593 2.151 ( 5.369 2.371 -9.137) 10.860 2.266 ( -5.926 2.524 -8.503) 10.667 2.625 ( 3.680 9.889 3.437) 11.097 2.675 ( -1.439 8.408 2.107) 8.786 2.755 ( 1.806 2.694 -0.808) 3.343 2.779 ( -0.965 3.392 -1.432) 3.806 3.534 ( 0.967 -0.869 0.529) 1.403 3.544 ( 0.019 -1.419 0.360) 1.464 3.667 ( 0.553 -1.372 -2.693) 3.073 3.672 ( -0.078 -1.474 -3.235) 3.555 3.931 ( 4.300 -1.330 1.200) 4.658 3.950 ( 3.726 -0.816 -0.143) 3.817 4.022 ( -3.956 -1.753 2.131) 4.823 4.057 ( -5.273 -0.857 0.443) 5.361 4.219 ( 2.596 0.438 0.172) 2.638 4.273 ( -2.190 0.354 -1.627) 2.751 4.477 ( -1.568 -5.156 -0.086) 5.390 4.494 ( -2.574 -5.321 -0.600) 5.942 7.900 ( 2.545 1.106 0.411) 2.805 7.932 ( -0.768 0.241 -0.753) 1.102 8.080 ( 1.740 -2.695 -0.099) 3.210 8.098 ( -0.177 -3.191 -0.572) 3.247 8.834 ( 0.292 -3.392 -0.175) 3.409 8.844 ( -0.750 -3.668 -0.531) 3.781 9.085 ( 1.426 -7.000 2.489) 7.565 9.104 ( -0.527 -7.500 1.729) 7.715 9.833 ( 2.142 6.679 1.153) 7.108 9.846 ( 1.270 6.294 1.185) 6.529 9.999 ( 0.983 2.631 -0.378) 2.834 10.020 ( -0.733 1.721 -0.529) 1.944 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 11.316 -2.324) 11.553 1.510 ( 0.000 8.875 -3.950) 9.714 1.770 ( 0.000 2.187 -3.056) 3.758 1.907 ( 0.000 0.648 -5.028) 5.069 2.093 ( 0.000 4.702 6.172) 7.759 2.307 ( 0.000 -4.000 -2.932) 4.960 2.447 ( 0.000 -2.831 3.196) 4.270 2.511 ( 0.000 -4.153 0.068) 4.154 2.603 ( 0.000 8.744 2.662) 9.141 2.711 ( 0.000 5.318 -1.621) 5.559 2.834 ( 0.000 10.708 5.342) 11.967 2.959 ( 0.000 6.327 -0.544) 6.351 3.505 ( 0.000 0.612 -0.514) 0.799 3.534 ( 0.000 0.602 -2.606) 2.675 3.596 ( 0.000 -1.132 -1.123) 1.594 3.637 ( 0.000 -2.110 -2.513) 3.282 3.713 ( 0.000 -2.102 0.967) 2.314 3.802 ( 0.000 -4.295 -2.811) 5.134 4.129 ( 0.000 0.853 1.210) 1.480 4.142 ( 0.000 1.822 1.130) 2.144 4.193 ( 0.000 -0.978 2.094) 2.312 4.361 ( 0.000 -4.972 -3.859) 6.294 4.479 ( 0.000 -0.842 6.260) 6.316 4.628 ( 0.000 -5.649 -1.402) 5.821 7.802 ( 0.000 1.984 1.634) 2.570 7.869 ( 0.000 -0.847 -1.697) 1.896 7.945 ( 0.000 -1.318 1.430) 1.945 7.995 ( 0.000 -3.252 -0.267) 3.263 8.773 ( 0.000 -2.946 -0.255) 2.957 8.807 ( 0.000 -3.118 -1.104) 3.307 8.918 ( 0.000 -4.806 0.959) 4.901 8.950 ( 0.000 -5.623 0.050) 5.624 9.675 ( 0.000 2.280 1.117) 2.539 9.762 ( 0.000 0.046 -3.399) 3.399 10.063 ( 0.000 5.109 6.661) 8.395 10.131 ( 0.000 3.960 2.788) 4.843 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.14 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 3.152 10.056 -0.338) 10.544 1.561 ( 5.133 9.405 -4.179) 11.501 1.738 ( -2.430 1.985 -0.332) 3.155 1.936 ( 2.423 0.998 -7.744) 8.175 2.058 ( -3.406 4.003 5.737) 7.781 2.264 ( -4.625 -3.764 -0.992) 6.045 2.374 ( -7.648 -2.543 1.837) 8.266 2.452 ( -4.259 -2.094 -0.888) 4.828 2.648 ( 3.470 6.906 2.267) 8.054 2.735 ( 2.491 5.154 -0.862) 5.789 2.845 ( 0.800 9.920 4.288) 10.836 2.944 ( -1.562 6.123 -0.489) 6.338 3.510 ( 0.463 0.388 -0.668) 0.901 3.531 ( -0.300 0.922 -2.270) 2.468 3.598 ( 0.367 -1.806 -1.367) 2.295 3.639 ( 0.208 -1.905 -2.983) 3.546 3.740 ( 2.769 -1.928 1.098) 3.548 3.811 ( 1.039 -3.847 -2.136) 4.521 4.118 ( -0.879 0.775 1.865) 2.203 4.165 ( 0.211 1.842 -0.602) 1.949 4.172 ( -0.608 -1.738 3.284) 3.765 4.329 ( -2.844 -3.553 -2.841) 5.365 4.475 ( -0.731 -1.747 4.663) 5.033 4.588 ( -4.122 -5.043 -0.719) 6.553 7.827 ( 2.445 2.007 1.592) 3.541 7.888 ( 1.825 -0.669 -1.351) 2.367 7.961 ( 1.562 -1.414 1.276) 2.463 8.005 ( 0.972 -3.119 -0.167) 3.272 8.773 ( -0.014 -2.740 -0.231) 2.750 8.803 ( -0.403 -2.942 -1.067) 3.156 8.918 ( 0.087 -5.241 1.165) 5.369 8.952 ( 0.128 -6.226 0.096) 6.228 9.722 ( 4.683 2.396 0.920) 5.340 9.793 ( 3.146 0.776 -2.814) 4.291 10.069 ( 0.475 4.776 5.843) 7.561 10.125 ( -0.677 4.000 2.566) 4.801 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.29 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 6.056 7.705 2.994) 10.247 1.677 ( 4.872 10.511 1.003) 11.629 1.714 ( 2.135 0.731 -1.466) 2.691 1.937 ( -4.495 4.421 -0.905) 6.369 2.016 ( 0.339 -1.200 -2.690) 2.965 2.150 ( -6.020 -2.748 0.552) 6.641 2.201 ( -9.572 0.017 0.378) 9.579 2.366 ( -4.965 -2.434 -5.405) 7.732 2.719 ( 3.874 6.484 2.034) 7.822 2.789 ( 2.837 4.528 -0.182) 5.346 2.853 ( -0.126 8.476 2.305) 8.785 2.907 ( -2.188 5.576 -0.219) 5.994 3.520 ( 0.526 0.091 -0.894) 1.041 3.527 ( -0.049 0.784 -1.316) 1.532 3.612 ( 0.984 -2.330 -2.038) 3.248 3.642 ( 0.033 -1.825 -3.278) 3.751 3.811 ( 4.634 -1.548 1.075) 5.002 3.846 ( 2.793 -2.827 -0.695) 4.035 4.077 ( -3.774 -0.610 2.244) 4.433 4.119 ( -3.447 -1.214 0.295) 3.666 4.198 ( 1.351 0.851 1.689) 2.324 4.288 ( -0.783 -1.150 -1.703) 2.199 4.446 ( -2.382 -2.657 2.634) 4.435 4.490 ( -5.705 -3.729 0.891) 6.874 7.881 ( 3.016 1.927 1.354) 3.827 7.924 ( 1.728 -0.049 -0.556) 1.816 7.997 ( 2.133 -1.770 0.936) 2.925 8.026 ( 1.168 -2.840 0.090) 3.072 8.772 ( 0.022 -2.360 -0.221) 2.370 8.793 ( -0.609 -2.569 -0.889) 2.786 8.923 ( 0.436 -6.382 1.335) 6.535 8.952 ( -0.188 -7.196 0.336) 7.206 9.832 ( 6.519 2.878 0.795) 7.171 9.871 ( 4.767 2.475 -1.262) 5.517 10.074 ( -0.083 3.923 3.800) 5.462 10.104 ( -1.522 3.831 1.859) 4.522 ======================= Grid point 185 (68/96) ======================= q-point: ( 0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 6.927 5.834 5.363) 10.526 1.687 ( -2.006 4.701 7.946) 9.448 1.846 ( 7.116 5.836 -4.235) 10.131 1.856 ( -0.624 3.173 0.500) 3.272 1.939 ( -6.275 -2.520 4.920) 8.363 2.021 ( -8.812 2.452 -2.346) 9.443 2.162 ( 4.816 -1.320 -8.303) 9.689 2.266 ( -5.684 -2.119 -8.340) 10.313 2.786 ( 3.148 6.046 1.265) 6.933 2.834 ( -1.231 6.556 0.411) 6.683 2.835 ( 1.405 4.732 0.579) 4.970 2.870 ( -1.752 5.156 0.211) 5.450 3.527 ( 0.275 0.177 -0.910) 0.967 3.529 ( 0.123 -0.023 -0.792) 0.802 3.630 ( 0.807 -2.221 -2.584) 3.502 3.640 ( -0.280 -1.971 -3.010) 3.609 3.900 ( 4.661 -1.508 1.142) 5.030 3.923 ( 5.344 -1.646 0.276) 5.599 3.991 ( -4.952 -1.169 1.773) 5.388 4.029 ( -5.646 -1.715 0.327) 5.910 4.235 ( 2.764 1.258 1.416) 3.351 4.282 ( -1.185 0.604 -0.405) 1.390 4.393 ( -1.889 -3.298 1.830) 4.218 4.408 ( -2.685 -3.251 1.492) 4.473 7.928 ( 1.757 1.521 0.846) 2.473 7.943 ( 0.149 0.804 0.210) 0.845 8.031 ( 1.290 -2.214 0.662) 2.646 8.041 ( 0.239 -2.545 0.403) 2.588 8.775 ( 0.237 -2.179 -0.340) 2.218 8.782 ( -0.518 -2.272 -0.598) 2.406 8.934 ( 0.635 -7.374 1.154) 7.491 8.945 ( -0.530 -7.664 0.746) 7.719 9.941 ( 4.331 4.252 1.478) 6.247 9.952 ( 3.146 4.352 0.981) 5.459 10.061 ( -1.097 2.707 1.191) 3.155 10.069 ( -2.017 2.653 0.588) 3.385 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 0.000 7.446 -5.179) 9.070 1.615 ( 0.000 0.657 -7.916) 7.943 1.825 ( 0.000 3.600 -0.085) 3.601 1.890 ( 0.000 -2.262 -3.448) 4.124 2.182 ( 0.000 3.649 4.476) 5.775 2.238 ( 0.000 -2.765 1.560) 3.174 2.392 ( 0.000 -0.999 1.574) 1.864 2.426 ( 0.000 -3.724 0.010) 3.724 2.732 ( 0.000 4.022 1.292) 4.224 2.768 ( 0.000 0.428 0.200) 0.472 3.008 ( 0.000 5.753 3.414) 6.690 3.046 ( 0.000 1.716 1.236) 2.115 3.514 ( 0.000 0.369 -1.144) 1.202 3.528 ( 0.000 -0.952 -2.118) 2.322 3.591 ( 0.000 0.473 -1.735) 1.798 3.604 ( 0.000 -0.951 -1.835) 2.067 3.697 ( 0.000 0.406 -1.011) 1.089 3.729 ( 0.000 -2.774 -2.052) 3.450 4.141 ( 0.000 0.415 2.329) 2.365 4.150 ( 0.000 -0.466 3.236) 3.270 4.211 ( 0.000 2.373 -1.616) 2.872 4.272 ( 0.000 -3.824 -2.590) 4.619 4.485 ( 0.000 1.364 4.082) 4.304 4.534 ( 0.000 -3.636 1.327) 3.870 7.834 ( 0.000 1.251 0.558) 1.370 7.853 ( 0.000 -0.774 -0.443) 0.892 7.929 ( 0.000 -0.116 1.231) 1.237 7.945 ( 0.000 -1.700 0.735) 1.852 8.740 ( 0.000 -0.317 -0.463) 0.561 8.757 ( 0.000 -1.817 -1.113) 2.131 8.852 ( 0.000 -1.499 0.849) 1.723 8.864 ( 0.000 -2.679 0.690) 2.767 9.719 ( 0.000 1.981 -0.346) 2.011 9.751 ( 0.000 -1.154 -2.003) 2.312 10.148 ( 0.000 3.075 5.946) 6.694 10.176 ( 0.000 0.419 4.387) 4.407 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.14 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 1.579 7.270 -2.550) 7.864 1.647 ( 2.707 -1.459 -6.024) 6.763 1.821 ( 0.447 6.169 -0.569) 6.212 1.918 ( 2.476 -2.904 -5.417) 6.626 2.136 ( -4.838 3.319 4.008) 7.105 2.195 ( -4.612 -3.057 3.041) 6.314 2.338 ( -5.273 0.054 0.127) 5.275 2.382 ( -3.985 -3.662 -0.710) 5.458 2.759 ( 2.540 3.677 1.290) 4.651 2.792 ( 2.294 0.454 0.308) 2.358 3.003 ( -0.688 5.024 2.621) 5.708 3.031 ( -1.573 1.969 0.939) 2.689 3.520 ( 0.553 0.625 -1.435) 1.660 3.535 ( 0.706 -0.673 -2.363) 2.556 3.581 ( -0.764 0.424 -1.677) 1.891 3.603 ( -0.201 -1.581 -2.415) 2.893 3.723 ( 2.682 0.198 -0.435) 2.724 3.748 ( 1.955 -2.282 -1.408) 3.319 4.128 ( -1.580 0.478 2.677) 3.146 4.143 ( -1.432 -1.089 2.772) 3.304 4.207 ( 0.219 2.308 -0.919) 2.494 4.260 ( -0.887 -3.124 -2.068) 3.850 4.468 ( -1.796 0.851 3.672) 4.175 4.506 ( -2.871 -3.020 1.527) 4.438 7.859 ( 2.495 1.244 0.675) 2.869 7.876 ( 2.272 -0.573 -0.199) 2.351 7.943 ( 1.289 -0.248 1.147) 1.743 7.956 ( 1.115 -1.652 0.737) 2.125 8.743 ( 0.289 -0.243 -0.413) 0.560 8.758 ( 0.117 -1.570 -1.006) 1.869 8.844 ( -0.763 -1.767 0.822) 2.093 8.857 ( -0.750 -2.980 0.611) 3.133 9.766 ( 4.729 1.875 -0.238) 5.093 9.792 ( 4.257 -0.761 -1.644) 4.627 10.148 ( -0.141 2.817 5.376) 6.071 10.171 ( -0.535 0.557 4.011) 4.085 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.29 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 3.946 6.080 1.868) 7.485 1.694 ( 2.359 -2.758 0.998) 3.764 1.868 ( 4.517 7.854 -4.518) 10.124 1.970 ( 2.004 -2.625 -6.441) 7.239 2.010 ( -8.052 2.430 4.095) 9.355 2.080 ( -6.058 -4.224 3.777) 8.295 2.226 ( -6.201 2.731 -2.455) 7.207 2.297 ( -4.923 -3.953 -3.896) 7.419 2.816 ( 3.261 3.228 1.149) 4.730 2.843 ( 2.928 0.619 0.418) 3.022 2.977 ( -2.048 3.642 0.971) 4.290 2.992 ( -2.375 2.198 0.555) 3.283 3.532 ( 0.604 1.103 -1.834) 2.224 3.548 ( 0.353 0.811 -2.774) 2.912 3.573 ( 0.093 -1.048 -1.704) 2.002 3.598 ( -0.280 -2.328 -2.952) 3.770 3.793 ( 4.495 -0.271 0.425) 4.524 3.803 ( 3.975 -1.334 0.050) 4.193 4.072 ( -4.269 0.248 2.190) 4.805 4.089 ( -4.165 -1.394 1.525) 4.650 4.226 ( 1.582 1.683 1.127) 2.571 4.259 ( 1.001 -1.618 -0.269) 1.921 4.420 ( -3.280 -0.174 2.804) 4.319 4.435 ( -4.408 -1.730 1.931) 5.114 7.914 ( 2.993 1.295 0.872) 3.376 7.926 ( 2.629 0.050 0.323) 2.649 7.971 ( 1.527 -0.707 0.970) 1.942 7.980 ( 1.261 -1.652 0.756) 2.212 8.750 ( 0.470 0.096 -0.290) 0.560 8.761 ( 0.192 -0.759 -0.703) 1.053 8.827 ( -0.931 -2.694 0.672) 2.929 8.839 ( -1.080 -3.717 0.416) 3.893 9.880 ( 6.902 1.721 0.183) 7.116 9.896 ( 6.332 0.146 -0.683) 6.371 10.137 ( -1.122 2.160 3.950) 4.640 10.152 ( -1.653 0.812 3.026) 3.543 ======================= Grid point 192 (72/96) ======================= q-point: ( 0.43 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 5.914 4.685 4.694) 8.886 1.749 ( 3.169 0.614 5.416) 6.305 1.858 ( -6.739 -0.313 4.393) 8.050 1.884 ( -6.424 -2.441 4.842) 8.407 1.985 ( 5.948 6.513 -6.372) 10.882 2.087 ( 1.312 -0.527 -6.477) 6.629 2.116 ( -2.754 0.858 -5.638) 6.333 2.199 ( -5.444 -4.268 -6.596) 9.558 2.875 ( 3.051 2.982 0.705) 4.324 2.896 ( 2.730 1.072 0.300) 2.948 2.930 ( -2.769 3.023 0.291) 4.110 2.947 ( -2.543 1.657 0.201) 3.042 3.541 ( 0.398 1.428 -2.034) 2.517 3.547 ( -0.246 1.662 -2.273) 2.827 3.583 ( 0.651 -2.413 -2.487) 3.526 3.592 ( -0.387 -2.608 -2.904) 3.922 3.883 ( 5.093 -0.072 1.267) 5.248 3.895 ( 5.469 -1.099 1.023) 5.672 3.981 ( -5.221 0.189 1.764) 5.514 3.997 ( -5.344 -1.354 1.275) 5.658 4.267 ( 2.789 1.746 1.898) 3.798 4.291 ( 1.846 -0.215 0.929) 2.078 4.348 ( -3.637 -0.927 2.323) 4.414 4.360 ( -3.354 -1.695 1.972) 4.244 7.958 ( 1.416 1.473 0.915) 2.239 7.962 ( 0.995 1.062 0.754) 1.639 7.993 ( 0.762 -1.557 0.841) 1.927 7.997 ( 0.391 -1.856 0.800) 2.059 8.759 ( 0.397 0.713 -0.174) 0.834 8.763 ( -0.009 0.516 -0.316) 0.605 8.815 ( -0.225 -4.184 0.373) 4.207 8.821 ( -0.749 -4.494 0.246) 4.563 10.004 ( 5.832 1.915 1.091) 6.234 10.011 ( 5.392 1.336 0.705) 5.599 10.099 ( -3.084 1.142 2.192) 3.953 10.104 ( -3.453 0.708 1.705) 3.915 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.000 0.000 -16.284) 16.284 1.210 ( 0.000 0.000 16.284) 16.284 1.284 ( 0.000 0.000 -16.616) 16.616 1.284 ( 0.000 0.000 16.616) 16.616 1.876 ( 0.000 0.000 -18.735) 18.735 1.876 ( 0.000 0.000 18.735) 18.735 2.153 ( 0.000 0.000 -2.876) 2.876 2.153 ( 0.000 0.000 2.876) 2.876 2.343 ( 0.000 0.000 -13.892) 13.892 2.343 ( 0.000 0.000 13.892) 13.892 2.854 ( 0.000 0.000 -4.599) 4.599 2.854 ( 0.000 0.000 4.599) 4.599 3.637 ( 0.000 0.000 -3.926) 3.926 3.637 ( 0.000 0.000 3.926) 3.926 3.662 ( 0.000 0.000 -3.676) 3.676 3.662 ( 0.000 0.000 3.676) 3.676 3.956 ( 0.000 0.000 -0.181) 0.181 3.956 ( 0.000 0.000 0.181) 0.181 4.003 ( 0.000 0.000 -1.591) 1.591 4.003 ( 0.000 0.000 1.591) 1.591 4.440 ( 0.000 0.000 -7.646) 7.646 4.440 ( 0.000 0.000 7.646) 7.646 4.789 ( 0.000 0.000 -4.108) 4.108 4.789 ( 0.000 0.000 4.108) 4.108 7.766 ( 0.000 0.000 -7.983) 7.983 7.766 ( 0.000 0.000 7.983) 7.983 8.146 ( 0.000 0.000 -6.173) 6.173 8.146 ( 0.000 0.000 6.173) 6.173 8.893 ( 0.000 0.000 -3.059) 3.059 8.893 ( 0.000 0.000 3.059) 3.059 9.199 ( 0.000 0.000 -3.621) 3.621 9.199 ( 0.000 0.000 3.621) 3.621 9.491 ( 0.000 0.000 -8.408) 8.408 9.491 ( 0.000 0.000 8.408) 8.408 10.066 ( 0.000 0.000 -2.012) 2.012 10.066 ( 0.000 0.000 2.012) 2.012 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.191 0.000 -15.594) 15.596 1.200 ( 0.191 0.000 15.594) 15.596 1.328 ( 4.509 0.000 -15.573) 16.213 1.328 ( 4.509 0.000 15.573) 16.213 1.974 ( 8.859 0.000 -18.170) 20.215 1.974 ( 8.859 0.000 18.170) 20.215 2.125 ( -2.850 0.000 -3.465) 4.486 2.125 ( -2.850 0.000 3.465) 4.486 2.294 ( -5.033 0.000 -11.916) 12.935 2.294 ( -5.033 0.000 11.916) 12.935 2.817 ( -3.590 0.000 -4.335) 5.628 2.817 ( -3.590 0.000 4.335) 5.628 3.622 ( -0.830 0.000 -2.772) 2.893 3.622 ( -0.830 0.000 2.772) 2.893 3.668 ( 0.657 0.000 -3.230) 3.296 3.668 ( 0.657 0.000 3.230) 3.296 3.997 ( -0.610 0.000 -1.462) 1.584 3.997 ( -0.610 0.000 1.462) 1.584 4.004 ( 4.221 0.000 -4.092) 5.878 4.004 ( 4.221 0.000 4.092) 5.878 4.398 ( -4.301 0.000 -5.578) 7.044 4.398 ( -4.301 0.000 5.578) 7.044 4.757 ( -3.184 0.000 -2.157) 3.846 4.757 ( -3.184 0.000 2.157) 3.846 7.801 ( 3.374 0.000 -7.315) 8.055 7.801 ( 3.374 0.000 7.315) 8.055 8.159 ( 1.237 0.000 -5.848) 5.978 8.159 ( 1.237 0.000 5.848) 5.978 8.894 ( 0.107 0.000 -2.772) 2.774 8.894 ( 0.107 0.000 2.772) 2.774 9.199 ( -0.024 0.000 -3.278) 3.278 9.199 ( -0.024 0.000 3.278) 3.278 9.516 ( 2.506 0.000 -8.206) 8.580 9.516 ( 2.506 0.000 8.206) 8.580 10.059 ( -0.525 0.000 -2.024) 2.091 10.059 ( -0.525 0.000 2.024) 2.091 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 6.869 0.000 -10.974) 12.946 1.262 ( 6.869 0.000 10.974) 12.946 1.438 ( 6.662 0.000 -12.469) 14.137 1.438 ( 6.662 0.000 12.469) 14.137 2.052 ( -4.701 0.000 -4.455) 6.477 2.052 ( -4.701 0.000 4.455) 6.477 2.056 ( -6.704 0.000 -6.657) 9.448 2.056 ( -6.704 0.000 6.657) 9.448 2.260 ( 7.371 0.000 -10.675) 12.973 2.260 ( 7.371 0.000 10.675) 12.973 2.734 ( -5.025 0.000 -5.974) 7.806 2.734 ( -5.025 0.000 5.974) 7.806 3.630 ( 1.771 0.000 -1.867) 2.574 3.630 ( 1.771 0.000 1.867) 2.574 3.683 ( 0.873 0.000 -2.110) 2.283 3.683 ( 0.873 0.000 2.110) 2.283 3.983 ( -0.821 0.000 -1.063) 1.344 3.983 ( -0.821 0.000 1.063) 1.344 4.081 ( 3.329 0.000 -5.061) 6.058 4.081 ( 3.329 0.000 5.061) 6.058 4.292 ( -6.312 0.000 -1.806) 6.565 4.292 ( -6.312 0.000 1.806) 6.565 4.687 ( -3.770 0.000 -1.245) 3.970 4.687 ( -3.770 0.000 1.245) 3.970 7.874 ( 3.907 0.000 -5.657) 6.875 7.874 ( 3.907 0.000 5.657) 6.875 8.184 ( 1.132 0.000 -4.692) 4.826 8.184 ( 1.132 0.000 4.692) 4.826 8.896 ( 0.134 0.000 -1.944) 1.949 8.896 ( 0.134 0.000 1.944) 1.949 9.198 ( -0.031 0.000 -2.293) 2.293 9.198 ( -0.031 0.000 2.293) 2.293 9.571 ( 2.950 0.000 -6.712) 7.332 9.571 ( 2.950 0.000 6.712) 7.332 10.052 ( -0.117 0.000 -2.919) 2.921 10.052 ( -0.117 0.000 2.919) 2.921 ======================= Grid point 237 (76/96) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 8.877 0.000 -5.460) 10.422 1.430 ( 8.877 0.000 5.460) 10.422 1.548 ( 3.972 0.000 -5.749) 6.988 1.548 ( 3.972 0.000 5.749) 6.988 1.858 ( -10.068 0.000 -5.660) 11.550 1.858 ( -10.068 0.000 5.660) 11.550 1.970 ( -3.132 0.000 -2.981) 4.324 1.970 ( -3.132 0.000 2.981) 4.324 2.444 ( 9.262 0.000 -11.914) 15.091 2.444 ( 9.262 0.000 11.914) 15.091 2.627 ( -6.345 0.000 -8.525) 10.627 2.627 ( -6.345 0.000 8.525) 10.627 3.672 ( 1.912 0.000 -0.853) 2.094 3.672 ( 1.912 0.000 0.853) 2.094 3.696 ( 0.414 0.000 -0.718) 0.829 3.696 ( 0.414 0.000 0.718) 0.829 3.970 ( -0.394 0.000 -0.398) 0.560 3.970 ( -0.394 0.000 0.398) 0.560 4.107 ( -0.613 0.000 -1.747) 1.852 4.107 ( -0.613 0.000 1.747) 1.852 4.206 ( -1.804 0.000 -0.613) 1.906 4.206 ( -1.804 0.000 0.613) 1.906 4.632 ( -1.726 0.000 -1.111) 2.052 4.632 ( -1.726 0.000 1.111) 2.052 7.930 ( 1.699 0.000 -2.339) 2.891 7.930 ( 1.699 0.000 2.339) 2.891 8.197 ( 0.339 0.000 -1.975) 2.004 8.197 ( 0.339 0.000 1.975) 2.004 8.898 ( 0.060 0.000 -0.701) 0.704 8.898 ( 0.060 0.000 0.701) 0.704 9.198 ( -0.014 0.000 -0.826) 0.826 9.198 ( -0.014 0.000 0.826) 0.826 9.613 ( 1.239 0.000 -2.700) 2.971 9.613 ( 1.239 0.000 2.700) 2.971 10.054 ( 0.129 0.000 -1.541) 1.547 10.054 ( 0.129 0.000 1.541) 1.547 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 -2.018 -1.655) 2.610 1.153 ( 0.000 -2.018 1.655) 2.610 1.398 ( 0.000 7.538 -0.450) 7.551 1.398 ( 0.000 7.538 0.450) 7.551 1.956 ( 0.000 7.840 -16.437) 18.211 1.956 ( 0.000 7.840 16.437) 18.211 2.218 ( 0.000 6.059 -3.708) 7.104 2.218 ( 0.000 6.059 3.708) 7.104 2.338 ( 0.000 -0.309 -12.927) 12.930 2.338 ( 0.000 -0.309 12.927) 12.930 2.835 ( 0.000 -1.905 -4.332) 4.732 2.835 ( 0.000 -1.905 4.332) 4.732 3.596 ( 0.000 -3.470 -2.365) 4.199 3.596 ( 0.000 -3.470 2.365) 4.199 3.652 ( 0.000 -0.833 -3.042) 3.155 3.652 ( 0.000 -0.833 3.042) 3.155 3.963 ( 0.000 -0.477 -0.328) 0.579 3.963 ( 0.000 -0.477 0.328) 0.579 3.997 ( 0.000 0.527 -0.616) 0.811 3.997 ( 0.000 0.527 0.616) 0.811 4.428 ( 0.000 -1.222 -7.825) 7.919 4.428 ( 0.000 -1.222 7.825) 7.919 4.781 ( 0.000 -1.114 -5.187) 5.305 4.781 ( 0.000 -1.114 5.187) 5.305 7.771 ( 0.000 0.562 -7.172) 7.194 7.771 ( 0.000 0.562 7.172) 7.194 8.122 ( 0.000 -2.096 -5.304) 5.703 8.122 ( 0.000 -2.096 5.304) 5.703 8.935 ( 0.000 3.067 -3.987) 5.030 8.935 ( 0.000 3.067 3.987) 5.030 9.167 ( 0.000 -2.974 -0.968) 3.128 9.167 ( 0.000 -2.974 0.968) 3.128 9.530 ( 0.000 3.686 -4.460) 5.787 9.530 ( 0.000 3.686 4.460) 5.787 10.031 ( 0.000 -2.879 -1.581) 3.285 10.031 ( 0.000 -2.879 1.581) 3.285 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.14 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 2.556 -0.693 -8.333) 8.744 1.174 ( 2.556 -0.693 8.333) 8.744 1.417 ( 2.583 6.820 -8.319) 11.062 1.417 ( 2.583 6.820 8.319) 11.062 2.034 ( 6.598 5.884 -15.178) 17.565 2.034 ( 6.598 5.884 15.178) 17.565 2.191 ( -2.840 5.750 -3.453) 7.284 2.191 ( -2.840 5.750 3.453) 7.284 2.297 ( -3.750 0.894 -9.880) 10.605 2.297 ( -3.750 0.894 9.880) 10.605 2.798 ( -3.523 -1.843 -4.098) 5.710 2.798 ( -3.523 -1.843 4.098) 5.710 3.590 ( -0.135 -2.668 -1.867) 3.259 3.590 ( -0.135 -2.668 1.867) 3.259 3.661 ( 0.784 -0.816 -2.421) 2.672 3.661 ( 0.784 -0.816 2.421) 2.672 3.970 ( 0.042 -1.895 -0.846) 2.076 3.970 ( 0.042 -1.895 0.846) 2.076 4.024 ( 3.016 1.336 -2.845) 4.356 4.024 ( 3.016 1.336 2.845) 4.356 4.388 ( -4.077 -1.070 -5.837) 7.200 4.388 ( -4.077 -1.070 5.837) 7.200 4.747 ( -3.343 -1.171 -3.197) 4.771 4.747 ( -3.343 -1.171 3.197) 4.771 7.802 ( 3.028 0.241 -6.640) 7.302 7.802 ( 3.028 0.241 6.640) 7.302 8.134 ( 1.126 -2.194 -4.993) 5.569 8.134 ( 1.126 -2.194 4.993) 5.569 8.930 ( -0.475 2.424 -3.365) 4.174 8.930 ( -0.475 2.424 3.365) 4.174 9.180 ( 1.299 -1.717 -0.896) 2.332 9.180 ( 1.299 -1.717 0.896) 2.332 9.551 ( 2.118 3.378 -4.920) 6.332 9.551 ( 2.118 3.378 4.920) 6.332 10.026 ( -0.457 -2.790 -1.783) 3.343 10.026 ( -0.457 -2.790 1.783) 3.343 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.29 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 7.681 1.124 -8.782) 11.721 1.267 ( 7.681 1.124 8.782) 11.721 1.500 ( 5.720 5.305 -10.176) 12.823 1.500 ( 5.720 5.305 10.176) 12.823 2.073 ( -5.364 2.041 -7.621) 9.540 2.073 ( -5.364 2.041 7.621) 9.540 2.091 ( -7.407 3.064 -0.686) 8.045 2.091 ( -7.407 3.064 0.686) 8.045 2.312 ( 7.524 5.333 -10.687) 14.116 2.312 ( 7.524 5.333 10.687) 14.116 2.721 ( -4.455 -1.228 -5.503) 7.186 2.721 ( -4.455 -1.228 5.503) 7.186 3.606 ( 1.884 -2.005 -1.579) 3.172 3.606 ( 1.884 -2.005 1.579) 3.172 3.677 ( 0.778 -0.849 -1.483) 1.877 3.677 ( 0.778 -0.849 1.483) 1.877 3.967 ( -0.162 -1.342 -0.435) 1.420 3.967 ( -0.162 -1.342 0.435) 1.420 4.085 ( 2.757 0.396 -4.033) 4.901 4.085 ( 2.757 0.396 4.033) 4.901 4.289 ( -5.780 -0.431 -1.881) 6.093 4.289 ( -5.780 -0.431 1.881) 6.093 4.672 ( -4.183 -1.588 -0.163) 4.477 4.672 ( -4.183 -1.588 0.163) 4.477 7.868 ( 3.524 -0.401 -5.103) 6.214 7.868 ( 3.524 -0.401 5.103) 6.214 8.157 ( 1.164 -2.262 -3.920) 4.673 8.157 ( 1.164 -2.262 3.920) 4.673 8.920 ( -0.494 1.377 -2.069) 2.534 8.920 ( -0.494 1.377 2.069) 2.534 9.206 ( 1.242 0.492 -0.730) 1.522 9.206 ( 1.242 0.492 0.730) 1.522 9.600 ( 2.751 2.951 -4.917) 6.360 9.600 ( 2.751 2.951 4.917) 6.360 10.019 ( -0.181 -2.785 -2.843) 3.984 10.019 ( -0.181 -2.785 2.843) 3.984 ======================= Grid point 251 (80/96) ======================= q-point: ( 0.43 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 9.249 1.566 -5.353) 10.801 1.443 ( 9.249 1.566 5.353) 10.801 1.592 ( 2.359 3.748 -4.280) 6.159 1.592 ( 2.359 3.748 4.280) 6.159 1.889 ( -8.483 3.166 -4.600) 10.156 1.889 ( -8.483 3.166 4.600) 10.156 1.999 ( -3.562 2.546 -3.417) 5.554 1.999 ( -3.562 2.546 3.417) 5.554 2.474 ( 7.803 3.012 -10.269) 13.244 2.474 ( 7.803 3.012 10.269) 13.244 2.630 ( -5.180 0.461 -7.492) 9.120 2.630 ( -5.180 0.461 7.492) 9.120 3.647 ( 1.820 -2.213 -1.082) 3.063 3.647 ( 1.820 -2.213 1.082) 3.063 3.685 ( 0.063 -1.131 -0.671) 1.317 3.685 ( 0.063 -1.131 0.671) 1.317 3.969 ( 0.416 -0.092 -0.208) 0.474 3.969 ( 0.416 -0.092 0.208) 0.474 4.101 ( -1.026 -0.617 -1.215) 1.706 4.101 ( -1.026 -0.617 1.215) 1.706 4.214 ( -1.460 0.626 -0.938) 1.846 4.214 ( -1.460 0.626 0.938) 1.846 4.609 ( -1.982 -2.191 -0.819) 3.066 4.609 ( -1.982 -2.191 0.819) 3.066 7.918 ( 1.510 -0.911 -2.049) 2.703 7.918 ( 1.510 -0.911 2.049) 2.703 8.173 ( 0.432 -2.135 -1.598) 2.702 8.173 ( 0.432 -2.135 1.598) 2.702 8.914 ( -0.196 0.776 -0.683) 1.052 8.914 ( -0.196 0.776 0.683) 1.052 9.222 ( 0.451 1.811 -0.300) 1.891 9.222 ( 0.451 1.811 0.300) 1.891 9.640 ( 1.233 2.890 -2.226) 3.851 9.640 ( 1.233 2.890 2.226) 3.851 10.019 ( 0.053 -2.971 -1.562) 3.356 10.019 ( 0.053 -2.971 1.562) 3.356 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 2.463 -7.685) 8.070 1.157 ( 0.000 2.463 7.685) 8.070 1.548 ( 0.000 7.454 -4.973) 8.960 1.548 ( 0.000 7.454 4.973) 8.960 2.151 ( 0.000 9.312 -10.701) 14.185 2.151 ( 0.000 9.312 10.701) 14.185 2.319 ( 0.000 3.098 -12.811) 13.180 2.319 ( 0.000 3.098 12.811) 13.180 2.401 ( 0.000 8.405 -2.922) 8.899 2.401 ( 0.000 8.405 2.922) 8.899 2.783 ( 0.000 -3.001 -3.884) 4.908 2.783 ( 0.000 -3.001 3.884) 4.908 3.532 ( 0.000 -2.434 -0.331) 2.456 3.532 ( 0.000 -2.434 0.331) 2.456 3.634 ( 0.000 -0.929 -1.926) 2.138 3.634 ( 0.000 -0.929 1.926) 2.138 3.917 ( 0.000 -3.467 -1.391) 3.736 3.917 ( 0.000 -3.467 1.391) 3.736 4.039 ( 0.000 2.850 -0.757) 2.948 4.039 ( 0.000 2.850 0.757) 2.948 4.391 ( 0.000 -2.404 -7.504) 7.880 4.391 ( 0.000 -2.404 7.504) 7.880 4.737 ( 0.000 -3.314 -6.330) 7.146 4.737 ( 0.000 -3.314 6.330) 7.146 7.789 ( 0.000 1.230 -5.337) 5.477 7.789 ( 0.000 1.230 5.337) 5.477 8.074 ( 0.000 -2.570 -3.928) 4.694 8.074 ( 0.000 -2.570 3.928) 4.694 8.950 ( 0.000 -2.556 -2.893) 3.860 8.950 ( 0.000 -2.556 2.893) 3.860 9.107 ( 0.000 -2.511 -0.153) 2.516 9.107 ( 0.000 -2.511 0.153) 2.516 9.615 ( 0.000 4.089 -0.675) 4.145 9.615 ( 0.000 4.089 0.675) 4.145 9.991 ( 0.000 -0.085 -1.164) 1.167 9.991 ( 0.000 -0.085 1.164) 1.167 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.14 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 4.398 3.220 -7.584) 9.339 1.199 ( 4.398 3.220 7.584) 9.339 1.559 ( 1.579 7.183 -6.750) 9.983 1.559 ( 1.579 7.183 6.750) 9.983 2.165 ( -0.120 4.518 -10.356) 11.299 2.165 ( -0.120 4.518 10.356) 11.299 2.290 ( -3.295 5.494 -7.135) 9.589 2.290 ( -3.295 5.494 7.135) 9.589 2.397 ( 0.720 8.993 -2.901) 9.477 2.397 ( 0.720 8.993 2.901) 9.477 2.751 ( -2.812 -2.335 -3.628) 5.150 2.751 ( -2.812 -2.335 3.628) 5.150 3.538 ( 0.774 -2.120 -0.683) 2.358 3.538 ( 0.774 -2.120 0.683) 2.358 3.640 ( 0.610 -1.118 -1.482) 1.954 3.640 ( 0.610 -1.118 1.482) 1.954 3.920 ( 0.360 -3.133 -1.194) 3.372 3.920 ( 0.360 -3.133 1.194) 3.372 4.061 ( 2.062 2.295 -1.883) 3.615 4.061 ( 2.062 2.295 1.883) 3.615 4.355 ( -3.637 -2.183 -5.892) 7.260 4.355 ( -3.637 -2.183 5.892) 7.260 4.703 ( -3.380 -3.207 -4.622) 6.563 4.703 ( -3.380 -3.207 4.622) 6.563 7.814 ( 2.417 0.976 -5.044) 5.678 7.814 ( 2.417 0.976 5.044) 5.678 8.085 ( 1.049 -2.570 -3.612) 4.556 8.085 ( 1.049 -2.570 3.612) 4.556 8.935 ( -1.288 -2.502 -2.407) 3.703 8.935 ( -1.288 -2.502 2.407) 3.703 9.140 ( 2.874 -2.521 -1.798) 4.225 9.140 ( 2.874 -2.521 1.798) 4.225 9.634 ( 1.988 4.304 -0.166) 4.744 9.634 ( 1.988 4.304 0.166) 4.744 9.987 ( -0.327 -0.008 -1.230) 1.272 9.987 ( -0.327 -0.008 1.230) 1.272 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 8.494 4.247 -6.785) 11.672 1.321 ( 8.494 4.247 6.785) 11.672 1.617 ( 4.311 6.052 -8.067) 10.967 1.617 ( 4.311 6.052 8.067) 10.967 2.094 ( -7.103 0.206 -9.783) 12.091 2.094 ( -7.103 0.206 9.783) 12.091 2.188 ( -7.108 5.778 -2.691) 9.548 2.188 ( -7.108 5.778 2.691) 9.548 2.463 ( 5.624 9.226 -7.974) 13.429 2.463 ( 5.624 9.226 7.974) 13.429 2.699 ( -2.476 -0.331 -4.020) 4.733 2.699 ( -2.476 -0.331 4.020) 4.733 3.564 ( 1.858 -2.022 -1.187) 2.992 3.564 ( 1.858 -2.022 1.187) 2.992 3.652 ( 0.573 -1.375 -0.823) 1.702 3.652 ( 0.573 -1.375 0.823) 1.702 3.934 ( 1.147 -2.052 -0.716) 2.457 3.934 ( 1.147 -2.052 0.716) 2.457 4.098 ( 1.239 0.870 -2.057) 2.554 4.098 ( 1.239 0.870 2.057) 2.554 4.272 ( -4.419 -1.208 -2.572) 5.254 4.272 ( -4.419 -1.208 2.572) 5.254 4.623 ( -4.685 -3.206 -1.465) 5.863 4.623 ( -4.685 -3.206 1.465) 5.863 7.867 ( 2.800 0.405 -3.871) 4.795 7.867 ( 2.800 0.405 3.871) 4.795 8.108 ( 1.266 -2.479 -2.649) 3.843 8.108 ( 1.266 -2.479 2.649) 3.843 8.913 ( -0.948 -2.376 -1.475) 2.953 8.913 ( -0.948 -2.376 1.475) 2.953 9.194 ( 2.510 -2.521 -1.635) 3.915 9.194 ( 2.510 -2.521 1.635) 3.915 9.683 ( 2.983 4.987 -1.637) 6.037 9.683 ( 2.983 4.987 1.637) 6.037 9.980 ( -0.425 -0.118 -2.198) 2.242 9.980 ( -0.425 -0.118 2.198) 2.242 ======================= Grid point 265 (84/96) ======================= q-point: ( 0.43 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 9.403 4.189 -5.140) 11.506 1.500 ( 9.403 4.189 5.140) 11.506 1.673 ( -0.662 4.174 -1.752) 4.575 1.673 ( -0.662 4.174 1.752) 4.575 1.967 ( -3.467 3.636 -2.247) 5.504 1.967 ( -3.467 3.636 2.247) 5.504 2.054 ( -6.186 2.775 -5.247) 8.573 2.054 ( -6.186 2.775 5.247) 8.573 2.565 ( 4.344 6.059 -6.203) 9.698 2.565 ( 4.344 6.059 6.203) 9.698 2.656 ( -2.247 2.462 -4.523) 5.618 2.656 ( -2.247 2.462 4.523) 5.618 3.597 ( 1.247 -2.581 -0.814) 2.980 3.597 ( 1.247 -2.581 0.814) 2.980 3.658 ( 0.058 -1.385 -0.448) 1.457 3.658 ( 0.058 -1.385 0.448) 1.457 3.964 ( 1.776 -0.559 -0.120) 1.865 3.964 ( 1.776 -0.559 0.120) 1.865 4.083 ( -2.246 -1.199 -0.391) 2.576 4.083 ( -2.246 -1.199 0.391) 2.576 4.226 ( -0.434 0.634 -1.519) 1.702 4.226 ( -0.434 0.634 1.519) 1.702 4.550 ( -2.436 -3.543 -0.574) 4.338 4.550 ( -2.436 -3.543 0.574) 4.338 7.906 ( 1.169 -0.074 -1.491) 1.896 7.906 ( 1.169 -0.074 1.491) 1.896 8.127 ( 0.561 -2.311 -0.996) 2.578 8.127 ( 0.561 -2.311 0.996) 2.578 8.901 ( -0.316 -2.271 -0.493) 2.345 8.901 ( -0.316 -2.271 0.493) 2.345 9.226 ( 0.879 -2.498 -0.595) 2.714 9.226 ( 0.879 -2.498 0.595) 2.714 9.730 ( 1.544 5.892 -1.239) 6.215 9.730 ( 1.544 5.892 1.239) 6.215 9.973 ( -0.252 -0.640 -1.413) 1.571 9.973 ( -0.252 -0.640 1.413) 1.571 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 6.167 -8.072) 10.158 1.246 ( 0.000 6.167 8.072) 10.158 1.692 ( 0.000 6.789 -5.758) 8.902 1.692 ( 0.000 6.789 5.758) 8.902 2.222 ( 0.000 -0.156 -9.024) 9.026 2.222 ( 0.000 -0.156 9.024) 9.026 2.473 ( 0.000 9.626 -6.843) 11.810 2.473 ( 0.000 9.626 6.843) 11.810 2.547 ( 0.000 3.431 -1.565) 3.771 2.547 ( 0.000 3.431 1.565) 3.771 2.766 ( 0.000 4.028 -4.605) 6.118 2.766 ( 0.000 4.028 4.605) 6.118 3.505 ( 0.000 -0.427 -0.450) 0.620 3.505 ( 0.000 -0.427 0.450) 0.620 3.615 ( 0.000 -1.003 -1.311) 1.651 3.615 ( 0.000 -1.003 1.311) 1.651 3.837 ( 0.000 -4.438 -2.433) 5.061 3.837 ( 0.000 -4.438 2.433) 5.061 4.095 ( 0.000 2.696 -0.390) 2.724 4.095 ( 0.000 2.696 0.390) 2.724 4.335 ( 0.000 -3.153 -6.311) 7.054 4.335 ( 0.000 -3.153 6.311) 7.054 4.657 ( 0.000 -4.323 -5.730) 7.178 4.657 ( 0.000 -4.323 5.730) 7.178 7.815 ( 0.000 1.237 -3.319) 3.542 7.815 ( 0.000 1.237 3.319) 3.542 8.023 ( 0.000 -2.566 -2.615) 3.664 8.023 ( 0.000 -2.566 2.615) 3.664 8.864 ( 0.000 -4.884 -1.247) 5.040 8.864 ( 0.000 -4.884 1.247) 5.040 9.042 ( 0.000 -4.552 -1.127) 4.689 9.042 ( 0.000 -4.552 1.127) 4.689 9.676 ( 0.000 2.150 -2.558) 3.342 9.676 ( 0.000 2.150 2.558) 3.342 10.044 ( 0.000 4.860 -1.514) 5.091 10.044 ( 0.000 4.860 1.514) 5.091 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.14 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 5.229 6.356 -7.412) 11.076 1.297 ( 5.229 6.356 7.412) 11.076 1.697 ( 0.841 6.502 -6.436) 9.187 1.697 ( 0.841 6.502 6.436) 9.187 2.187 ( -3.685 -0.519 -9.110) 9.841 2.187 ( -3.685 -0.519 9.110) 9.841 2.425 ( -5.873 4.561 -0.901) 7.490 2.425 ( -5.873 4.561 0.901) 7.490 2.569 ( 2.992 7.040 -3.566) 8.440 2.569 ( 2.992 7.040 3.566) 8.440 2.758 ( -0.705 5.037 -3.946) 6.437 2.758 ( -0.705 5.037 3.946) 6.437 3.511 ( 0.710 -0.615 -0.247) 0.971 3.511 ( 0.710 -0.615 0.247) 0.971 3.618 ( 0.323 -1.153 -1.031) 1.580 3.618 ( 0.323 -1.153 1.031) 1.580 3.848 ( 1.226 -3.980 -2.066) 4.649 3.848 ( 1.226 -3.980 2.066) 4.649 4.108 ( 1.066 2.292 -1.232) 2.812 4.108 ( 1.066 2.292 1.232) 2.812 4.305 ( -2.939 -2.754 -5.311) 6.666 4.305 ( -2.939 -2.754 5.311) 6.666 4.627 ( -3.085 -4.123 -4.427) 6.791 4.627 ( -3.085 -4.123 4.427) 6.791 7.837 ( 2.155 1.233 -3.162) 4.020 7.837 ( 2.155 1.233 3.162) 4.020 8.034 ( 1.146 -2.504 -2.353) 3.622 8.034 ( 1.146 -2.504 2.353) 3.622 8.856 ( -0.687 -4.458 -1.157) 4.657 8.856 ( -0.687 -4.458 1.157) 4.657 9.060 ( 1.718 -5.492 -1.509) 5.949 9.060 ( 1.718 -5.492 1.509) 5.949 9.705 ( 2.989 2.800 -1.849) 4.494 9.705 ( 2.989 2.800 1.849) 4.494 10.040 ( -0.402 4.769 -1.139) 4.919 10.040 ( -0.402 4.769 1.139) 4.919 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.29 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 8.595 6.447 -6.295) 12.452 1.430 ( 8.595 6.447 6.295) 12.452 1.733 ( 2.876 5.481 -6.981) 9.330 1.733 ( 2.876 5.481 6.981) 9.330 2.089 ( -6.428 -0.588 -7.794) 10.120 2.089 ( -6.428 -0.588 7.794) 10.120 2.274 ( -9.308 1.903 -3.907) 10.273 2.274 ( -9.308 1.903 3.907) 10.273 2.640 ( 3.889 7.496 -4.324) 9.488 2.640 ( 3.889 7.496 4.324) 9.488 2.746 ( -0.557 5.841 -2.829) 6.514 2.746 ( -0.557 5.841 2.829) 6.514 3.531 ( 1.262 -1.201 -0.618) 1.849 3.531 ( 1.262 -1.201 0.618) 1.849 3.626 ( 0.457 -1.331 -0.430) 1.472 3.626 ( 0.457 -1.331 0.430) 1.472 3.884 ( 2.679 -2.791 -1.189) 4.048 3.884 ( 2.679 -2.791 1.189) 4.048 4.114 ( -1.298 0.516 -0.906) 1.664 4.114 ( -1.298 0.516 0.906) 1.664 4.248 ( -2.095 -0.964 -3.131) 3.889 4.248 ( -2.095 -0.964 3.131) 3.889 4.552 ( -4.559 -3.715 -1.850) 6.165 4.552 ( -4.559 -3.715 1.850) 6.165 7.884 ( 2.415 1.175 -2.417) 3.613 7.884 ( 2.415 1.175 2.417) 3.613 8.060 ( 1.487 -2.326 -1.623) 3.202 8.060 ( 1.487 -2.326 1.623) 3.202 8.843 ( -0.589 -3.926 -0.804) 4.050 8.843 ( -0.589 -3.926 0.804) 4.050 9.094 ( 1.613 -7.036 -1.324) 7.338 9.094 ( 1.613 -7.036 1.324) 7.338 9.779 ( 4.548 4.332 -0.521) 6.303 9.779 ( 4.548 4.332 0.521) 6.303 10.027 ( -1.020 4.350 -0.933) 4.564 10.027 ( -1.020 4.350 0.933) 4.564 ======================= Grid point 279 (88/96) ======================= q-point: ( 0.43 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 9.216 5.882 -5.659) 12.311 1.603 ( 9.216 5.882 5.659) 12.311 1.757 ( -2.839 4.386 -2.709) 5.886 1.757 ( -2.839 4.386 2.709) 5.886 2.000 ( -0.181 -0.214 -2.664) 2.679 2.000 ( -0.181 -0.214 2.664) 2.679 2.106 ( -7.880 1.957 -6.403) 10.340 2.106 ( -7.880 1.957 6.403) 10.340 2.697 ( 1.888 6.630 -2.602) 7.368 2.697 ( 1.888 6.630 2.602) 7.368 2.737 ( -0.404 5.666 -1.849) 5.973 2.737 ( -0.404 5.666 1.849) 5.973 3.551 ( 0.681 -1.868 -0.382) 2.025 3.551 ( 0.681 -1.868 0.382) 2.025 3.633 ( 0.203 -1.283 -0.062) 1.301 3.633 ( 0.203 -1.283 0.062) 1.301 3.945 ( 3.430 -1.296 -0.386) 3.687 3.945 ( 3.430 -1.296 0.386) 3.687 4.054 ( -3.905 -1.614 -0.854) 4.311 4.054 ( -3.905 -1.614 0.854) 4.311 4.241 ( 0.529 0.936 -1.626) 1.950 4.241 ( 0.529 0.936 1.626) 1.950 4.478 ( -2.596 -3.533 -0.587) 4.424 4.478 ( -2.596 -3.533 0.587) 4.424 7.917 ( 0.974 1.074 -0.908) 1.710 7.917 ( 0.974 1.074 0.908) 1.710 8.083 ( 0.693 -2.144 -0.569) 2.324 8.083 ( 0.693 -2.144 0.569) 2.324 8.836 ( -0.211 -3.703 -0.286) 3.720 8.836 ( -0.211 -3.703 0.286) 3.720 9.115 ( 0.589 -7.932 -0.502) 7.970 9.115 ( 0.589 -7.932 0.502) 7.970 9.855 ( 2.810 6.161 -0.584) 6.797 9.855 ( 2.810 6.161 0.584) 6.797 10.004 ( -1.150 3.280 -0.830) 3.573 10.004 ( -1.150 3.280 0.830) 3.573 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 7.289 -5.600) 9.192 1.386 ( 0.000 7.289 5.600) 9.192 1.802 ( 0.000 3.833 -4.390) 5.828 1.802 ( 0.000 3.833 4.390) 5.828 2.218 ( 0.000 0.354 -5.567) 5.578 2.218 ( 0.000 0.354 5.567) 5.578 2.493 ( 0.000 -4.114 -1.493) 4.376 2.493 ( 0.000 -4.114 1.493) 4.376 2.667 ( 0.000 7.149 -3.069) 7.780 2.667 ( 0.000 7.149 3.069) 7.780 2.923 ( 0.000 8.668 -3.159) 9.226 2.923 ( 0.000 8.668 3.159) 9.226 3.504 ( 0.000 0.067 -0.538) 0.543 3.504 ( 0.000 0.067 0.538) 0.543 3.593 ( 0.000 -1.157 -1.127) 1.615 3.593 ( 0.000 -1.157 1.127) 1.615 3.752 ( 0.000 -3.678 -2.276) 4.325 3.752 ( 0.000 -3.678 2.276) 4.325 4.142 ( 0.000 1.989 -0.357) 2.021 4.142 ( 0.000 1.989 0.357) 2.021 4.270 ( 0.000 -3.193 -4.680) 5.665 4.270 ( 0.000 -3.193 4.680) 5.665 4.580 ( 0.000 -3.084 -3.589) 4.732 4.580 ( 0.000 -3.084 3.589) 4.732 7.835 ( 0.000 0.724 -1.638) 1.791 7.835 ( 0.000 0.724 1.638) 1.791 7.976 ( 0.000 -1.992 -1.433) 2.454 7.976 ( 0.000 -1.992 1.433) 2.454 8.782 ( 0.000 -3.171 -1.057) 3.342 8.782 ( 0.000 -3.171 1.057) 3.342 8.940 ( 0.000 -4.988 -0.995) 5.086 8.940 ( 0.000 -4.988 0.995) 5.086 9.708 ( 0.000 1.195 -2.075) 2.395 9.708 ( 0.000 1.195 2.075) 2.395 10.148 ( 0.000 4.841 -1.521) 5.074 10.148 ( 0.000 4.841 1.521) 5.074 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.14 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 5.120 7.083 -5.865) 10.525 1.436 ( 5.120 7.083 5.865) 10.525 1.803 ( 0.276 3.673 -5.310) 6.463 1.803 ( 0.276 3.673 5.310) 6.463 2.181 ( -3.794 0.367 -5.894) 7.019 2.181 ( -3.794 0.367 5.894) 7.019 2.421 ( -6.981 -3.217 -2.135) 7.978 2.421 ( -6.981 -3.217 2.135) 7.978 2.702 ( 3.105 6.159 -2.628) 7.381 2.702 ( 3.105 6.159 2.628) 7.381 2.915 ( -0.869 8.208 -2.461) 8.613 2.915 ( -0.869 8.208 2.461) 8.613 3.507 ( 0.297 -0.032 -0.405) 0.504 3.507 ( 0.297 -0.032 0.405) 0.504 3.592 ( -0.003 -1.444 -1.136) 1.837 3.592 ( -0.003 -1.444 1.136) 1.837 3.773 ( 2.168 -3.209 -1.792) 4.267 3.773 ( 2.168 -3.209 1.792) 4.267 4.147 ( 0.016 1.548 -1.174) 1.943 4.147 ( 0.016 1.548 1.174) 1.943 4.251 ( -1.635 -2.540 -4.283) 5.241 4.251 ( -1.635 -2.540 4.283) 5.241 4.554 ( -2.702 -2.915 -2.799) 4.861 4.554 ( -2.702 -2.915 2.799) 4.861 7.859 ( 2.307 0.857 -1.531) 2.898 7.859 ( 2.307 0.857 1.531) 2.898 7.988 ( 1.231 -1.983 -1.285) 2.665 7.988 ( 1.231 -1.983 1.285) 2.665 8.780 ( -0.147 -2.929 -0.917) 3.073 8.780 ( -0.147 -2.929 0.917) 3.073 8.942 ( 0.198 -5.672 -1.013) 5.765 8.942 ( 0.198 -5.672 1.013) 5.765 9.749 ( 4.135 1.654 -1.686) 4.762 9.749 ( 4.135 1.654 1.686) 4.762 10.142 ( -0.660 4.726 -1.240) 4.930 10.142 ( -0.660 4.726 1.240) 4.930 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.29 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 8.010 6.529 -6.414) 12.163 1.563 ( 8.010 6.529 6.414) 12.163 1.823 ( 1.991 3.105 -6.769) 7.709 1.823 ( 1.991 3.105 6.769) 7.709 2.082 ( -6.490 0.338 -5.811) 8.717 2.082 ( -6.490 0.338 5.811) 8.717 2.264 ( -8.887 -2.253 -4.458) 10.194 2.264 ( -8.887 -2.253 4.458) 10.194 2.764 ( 3.232 5.326 -2.147) 6.590 2.764 ( 3.232 5.326 2.147) 6.590 2.891 ( -1.610 7.038 -1.358) 7.347 2.891 ( -1.610 7.038 1.358) 7.347 3.515 ( 0.568 -0.398 -0.223) 0.728 3.515 ( 0.568 -0.398 0.223) 0.728 3.595 ( 0.288 -1.869 -0.834) 2.067 3.595 ( 0.288 -1.869 0.834) 2.067 3.832 ( 4.032 -2.197 -0.834) 4.667 3.832 ( 4.032 -2.197 0.834) 4.667 4.113 ( -3.851 -0.551 -1.056) 4.031 4.113 ( -3.851 -0.551 1.056) 4.031 4.240 ( 0.816 0.120 -2.483) 2.617 4.240 ( 0.816 0.120 2.483) 2.617 4.487 ( -4.154 -2.570 -1.198) 5.030 4.487 ( -4.154 -2.570 1.198) 5.030 7.908 ( 2.550 1.164 -1.137) 3.025 7.908 ( 2.550 1.164 1.137) 3.025 8.017 ( 1.604 -2.003 -0.886) 2.715 8.017 ( 1.604 -2.003 0.886) 2.715 8.777 ( -0.208 -2.474 -0.595) 2.553 8.777 ( -0.208 -2.474 0.595) 2.553 8.946 ( 0.194 -7.029 -0.832) 7.081 8.946 ( 0.194 -7.029 0.832) 7.081 9.850 ( 6.199 2.741 -0.891) 6.836 9.850 ( 6.199 2.741 0.891) 6.836 10.121 ( -1.733 4.331 -0.622) 4.706 10.121 ( -1.733 4.331 0.622) 4.706 ======================= Grid point 293 (92/96) ======================= q-point: ( 0.43 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 8.443 5.543 -6.915) 12.240 1.720 ( 8.443 5.543 6.915) 12.240 1.847 ( -2.451 4.439 -5.421) 7.423 1.847 ( -2.451 4.439 5.421) 7.423 1.976 ( -2.031 -1.664 -0.418) 2.659 1.976 ( -2.031 -1.664 0.418) 2.659 2.116 ( -6.060 -1.067 -5.152) 8.025 2.116 ( -6.060 -1.067 5.152) 8.025 2.817 ( 2.288 5.239 -1.525) 5.917 2.817 ( 2.288 5.239 1.525) 5.917 2.858 ( -1.784 5.697 -1.116) 6.073 2.858 ( -1.784 5.697 1.116) 6.073 3.525 ( 0.305 -0.796 -0.101) 0.858 3.525 ( 0.305 -0.796 0.101) 0.858 3.600 ( 0.211 -2.082 -0.279) 2.111 3.600 ( 0.211 -2.082 0.279) 2.111 3.918 ( 4.894 -1.204 -0.621) 5.078 3.918 ( 4.894 -1.204 0.621) 5.078 4.024 ( -5.042 -1.288 -1.037) 5.306 4.024 ( -5.042 -1.288 1.037) 5.306 4.265 ( 1.283 1.456 -1.309) 2.341 4.265 ( 1.283 1.456 1.309) 2.341 4.416 ( -2.681 -2.572 -0.522) 3.752 4.416 ( -2.681 -2.572 0.522) 3.752 7.943 ( 1.007 1.396 -0.417) 1.771 7.943 ( 1.007 1.396 0.417) 1.771 8.041 ( 0.757 -2.035 -0.313) 2.194 8.041 ( 0.757 -2.035 0.313) 2.194 8.773 ( -0.102 -2.185 -0.204) 2.197 8.773 ( -0.102 -2.185 0.204) 2.197 8.949 ( 0.074 -7.961 -0.325) 7.968 8.949 ( 0.074 -7.961 0.325) 7.968 9.960 ( 4.833 4.221 -0.309) 6.424 9.960 ( 4.833 4.221 0.309) 6.424 10.076 ( -2.806 3.340 -0.169) 4.365 10.076 ( -2.806 3.340 0.169) 4.365 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 3.818 -2.122) 4.369 1.506 ( 0.000 3.818 2.122) 4.369 1.838 ( 0.000 0.257 -1.559) 1.580 1.838 ( 0.000 0.257 1.559) 1.580 2.241 ( 0.000 1.424 -1.341) 1.956 2.241 ( 0.000 1.424 1.341) 1.956 2.417 ( 0.000 -2.731 -0.840) 2.858 2.417 ( 0.000 -2.731 0.840) 2.858 2.765 ( 0.000 2.481 -1.134) 2.728 2.765 ( 0.000 2.481 1.134) 2.728 3.051 ( 0.000 3.540 -0.855) 3.642 3.051 ( 0.000 3.540 0.855) 3.642 3.502 ( 0.000 -0.245 -0.256) 0.354 3.502 ( 0.000 -0.245 0.256) 0.354 3.575 ( 0.000 -0.476 -0.461) 0.663 3.575 ( 0.000 -0.476 0.461) 0.663 3.702 ( 0.000 -1.284 -0.891) 1.563 3.702 ( 0.000 -1.284 0.891) 1.563 4.176 ( 0.000 1.566 -1.352) 2.069 4.176 ( 0.000 1.566 1.352) 2.069 4.215 ( 0.000 -2.255 -2.856) 3.639 4.215 ( 0.000 -2.255 2.856) 3.639 4.540 ( 0.000 -0.989 -1.133) 1.504 4.540 ( 0.000 -0.989 1.133) 1.504 7.844 ( 0.000 0.228 -0.465) 0.518 7.844 ( 0.000 0.228 0.465) 0.518 7.948 ( 0.000 -0.759 -0.453) 0.884 7.948 ( 0.000 -0.759 0.453) 0.884 8.740 ( 0.000 -1.018 -0.447) 1.112 8.740 ( 0.000 -1.018 0.447) 1.112 8.866 ( 0.000 -2.065 -0.430) 2.110 8.866 ( 0.000 -2.065 0.430) 2.110 9.724 ( 0.000 0.395 -0.753) 0.850 9.724 ( 0.000 0.395 0.753) 0.850 10.217 ( 0.000 1.863 -0.630) 1.967 10.217 ( 0.000 1.863 0.630) 1.967 ======================= Grid point 303 (94/96) ======================= q-point: ( 0.14 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 4.689 3.666 -2.655) 6.517 1.551 ( 4.689 3.666 2.655) 6.517 1.837 ( 0.027 0.218 -2.347) 2.357 1.837 ( 0.027 0.218 2.347) 2.357 2.205 ( -3.638 1.552 -2.143) 4.498 2.205 ( -3.638 1.552 2.143) 4.498 2.353 ( -6.327 -2.635 -1.562) 7.029 2.353 ( -6.327 -2.635 1.562) 7.029 2.790 ( 2.403 2.314 -1.055) 3.499 2.790 ( 2.403 2.314 1.055) 3.499 3.035 ( -1.671 3.287 -0.632) 3.741 3.035 ( -1.671 3.287 0.632) 3.741 3.505 ( 0.381 -0.104 -0.322) 0.510 3.505 ( 0.381 -0.104 0.322) 0.510 3.567 ( -0.672 -0.821 -0.613) 1.225 3.567 ( -0.672 -0.821 0.613) 1.225 3.730 ( 2.867 -1.045 -0.639) 3.118 3.730 ( 2.867 -1.045 0.639) 3.118 4.168 ( -2.062 0.536 -1.105) 2.400 4.168 ( -2.062 0.536 1.105) 2.400 4.213 ( 0.869 -1.089 -2.220) 2.621 4.213 ( 0.869 -1.089 2.220) 2.621 4.516 ( -2.475 -0.927 -0.878) 2.785 4.516 ( -2.475 -0.927 0.878) 2.785 7.871 ( 2.572 0.316 -0.418) 2.625 7.871 ( 2.572 0.316 0.418) 2.625 7.960 ( 1.162 -0.794 -0.410) 1.466 7.960 ( 1.162 -0.794 0.410) 1.466 8.743 ( 0.286 -0.865 -0.399) 0.994 8.743 ( 0.286 -0.865 0.399) 0.994 8.858 ( -0.817 -2.371 -0.429) 2.544 8.858 ( -0.817 -2.371 0.429) 2.544 9.771 ( 4.744 0.548 -0.638) 4.818 9.771 ( 4.744 0.548 0.638) 4.818 10.210 ( -0.847 1.816 -0.533) 2.074 10.210 ( -0.847 1.816 0.533) 2.074 ======================= Grid point 305 (95/96) ======================= q-point: ( 0.29 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 7.410 3.385 -3.794) 8.986 1.669 ( 7.410 3.385 3.794) 8.986 1.849 ( 1.444 -0.086 -3.820) 4.085 1.849 ( 1.444 -0.086 3.820) 4.085 2.111 ( -6.234 2.178 -4.118) 7.782 2.111 ( -6.234 2.178 4.118) 7.782 2.207 ( -8.425 -2.835 -3.768) 9.655 2.207 ( -8.425 -2.835 3.768) 9.655 2.842 ( 2.922 2.133 -0.908) 3.730 2.842 ( 2.922 2.133 0.908) 3.730 2.992 ( -2.653 2.772 -0.506) 3.871 2.992 ( -2.653 2.772 0.506) 3.871 3.514 ( 0.510 0.255 -0.393) 0.693 3.514 ( 0.510 0.255 0.393) 0.693 3.557 ( -0.335 -1.554 -0.652) 1.718 3.557 ( -0.335 -1.554 0.652) 1.718 3.803 ( 4.800 -0.663 -0.295) 4.855 3.803 ( 4.800 -0.663 0.295) 4.855 4.101 ( -4.574 -0.417 -0.461) 4.616 4.101 ( -4.574 -0.417 0.461) 4.616 4.246 ( 2.302 0.273 -0.881) 2.480 4.246 ( 2.302 0.273 0.881) 2.480 4.453 ( -4.031 -0.845 -0.359) 4.134 4.453 ( -4.031 -0.845 0.359) 4.134 7.927 ( 3.013 0.634 -0.295) 3.093 7.927 ( 3.013 0.634 0.295) 3.093 7.985 ( 1.351 -1.008 -0.305) 1.713 7.985 ( 1.351 -1.008 0.305) 1.713 8.750 ( 0.476 -0.288 -0.284) 0.625 8.750 ( 0.476 -0.288 0.284) 0.625 8.839 ( -1.136 -3.265 -0.378) 3.478 8.839 ( -1.136 -3.265 0.378) 3.478 9.887 ( 7.110 0.921 -0.395) 7.180 9.887 ( 7.110 0.921 0.395) 7.180 10.182 ( -2.184 1.658 -0.305) 2.759 10.182 ( -2.184 1.658 0.305) 2.759 ======================= Grid point 307 (96/96) ======================= q-point: ( 0.43 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 7.128 3.230 -4.921) 9.245 1.811 ( 7.128 3.230 4.921) 9.245 1.895 ( 3.013 -0.686 -4.182) 5.200 1.895 ( 3.013 -0.686 4.182) 5.200 1.982 ( -6.879 3.379 -5.735) 9.572 1.982 ( -6.879 3.379 5.735) 9.572 2.067 ( -5.659 -3.559 -4.895) 8.286 2.067 ( -5.659 -3.559 4.895) 8.286 2.894 ( 2.591 2.160 -0.742) 3.454 2.894 ( 2.591 2.160 0.742) 3.454 2.942 ( -2.608 2.348 -0.630) 3.565 2.942 ( -2.608 2.348 0.630) 3.565 3.522 ( 0.213 0.603 -0.187) 0.666 3.522 ( 0.213 0.603 0.187) 0.666 3.554 ( -0.021 -2.227 -0.281) 2.245 3.554 ( -0.021 -2.227 0.281) 2.245 3.903 ( 5.557 -0.360 -0.382) 5.582 3.903 ( 5.557 -0.360 0.382) 5.582 4.007 ( -5.337 -0.430 -0.495) 5.377 4.007 ( -5.337 -0.430 0.495) 5.377 4.294 ( 2.641 1.128 -0.657) 2.946 4.294 ( 2.641 1.128 0.657) 2.946 4.376 ( -3.649 -1.293 -0.368) 3.889 4.376 ( -3.649 -1.293 0.368) 3.889 7.970 ( 1.292 1.252 -0.118) 1.803 7.970 ( 1.292 1.252 0.118) 1.803 8.004 ( 0.552 -1.553 -0.133) 1.654 8.004 ( 0.552 -1.553 0.133) 1.654 8.758 ( 0.309 0.756 -0.122) 0.826 8.758 ( 0.309 0.756 0.122) 0.826 8.821 ( -0.599 -4.542 -0.180) 4.585 8.821 ( -0.599 -4.542 0.180) 4.585 10.018 ( 6.407 1.471 -0.168) 6.576 10.018 ( 6.407 1.471 0.168) 6.576 10.123 ( -4.193 1.264 -0.083) 4.380 10.123 ( -4.193 1.264 0.083) 4.380 =================== 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 3/16632 10.0 423.773 295.987 342.172 0.000 0.000 0.000 3/16632 20.0 119.096 103.516 109.548 0.000 0.000 -0.000 3/16632 30.0 49.403 45.081 47.323 0.000 0.000 -0.000 3/16632 40.0 27.229 25.728 26.931 0.000 0.000 -0.000 3/16632 50.0 18.063 17.569 18.212 0.000 0.000 -0.000 3/16632 60.0 13.352 13.299 13.593 0.000 0.000 -0.000 3/16632 70.0 10.537 10.702 10.766 0.000 0.000 -0.000 3/16632 80.0 8.678 8.958 8.870 0.000 0.000 -0.000 3/16632 90.0 7.366 7.707 7.518 0.000 0.000 -0.000 3/16632 100.0 6.394 6.767 6.511 0.000 0.000 -0.000 3/16632 110.0 5.647 6.036 5.736 0.000 0.000 -0.000 3/16632 120.0 5.057 5.451 5.124 0.000 0.000 -0.000 3/16632 130.0 4.580 4.972 4.630 0.000 0.000 -0.000 3/16632 140.0 4.187 4.574 4.224 0.000 0.000 -0.000 3/16632 150.0 3.857 4.237 3.884 0.000 0.000 -0.000 3/16632 160.0 3.577 3.948 3.596 0.000 0.000 -0.000 3/16632 170.0 3.336 3.698 3.348 0.000 0.000 -0.000 3/16632 180.0 3.126 3.479 3.134 0.000 0.000 -0.000 3/16632 190.0 2.942 3.285 2.946 0.000 0.000 -0.000 3/16632 200.0 2.779 3.112 2.780 0.000 0.000 -0.000 3/16632 210.0 2.634 2.958 2.633 0.000 0.000 -0.000 3/16632 220.0 2.503 2.818 2.500 0.000 0.000 -0.000 3/16632 230.0 2.385 2.692 2.381 0.000 0.000 -0.000 3/16632 240.0 2.279 2.577 2.273 0.000 0.000 -0.000 3/16632 250.0 2.181 2.471 2.175 0.000 0.000 -0.000 3/16632 260.0 2.092 2.374 2.085 0.000 0.000 -0.000 3/16632 270.0 2.010 2.285 2.003 0.000 0.000 -0.000 3/16632 280.0 1.935 2.202 1.927 0.000 0.000 -0.000 3/16632 290.0 1.865 2.126 1.857 0.000 0.000 -0.000 3/16632 300.0 1.800 2.054 1.791 0.000 0.000 -0.000 3/16632 310.0 1.739 1.988 1.731 0.000 0.000 -0.000 3/16632 320.0 1.683 1.925 1.674 0.000 0.000 -0.000 3/16632 330.0 1.630 1.867 1.621 0.000 0.000 -0.000 3/16632 340.0 1.580 1.812 1.572 0.000 0.000 -0.000 3/16632 350.0 1.534 1.760 1.525 0.000 0.000 -0.000 3/16632 360.0 1.490 1.711 1.482 0.000 0.000 -0.000 3/16632 370.0 1.449 1.665 1.440 0.000 0.000 -0.000 3/16632 380.0 1.410 1.621 1.401 0.000 0.000 -0.000 3/16632 390.0 1.373 1.580 1.364 0.000 0.000 -0.000 3/16632 400.0 1.338 1.541 1.329 0.000 0.000 -0.000 3/16632 410.0 1.304 1.503 1.296 0.000 0.000 -0.000 3/16632 420.0 1.273 1.468 1.265 0.000 0.000 -0.000 3/16632 430.0 1.243 1.434 1.235 0.000 0.000 -0.000 3/16632 440.0 1.214 1.402 1.206 0.000 0.000 -0.000 3/16632 450.0 1.187 1.371 1.179 0.000 0.000 -0.000 3/16632 460.0 1.160 1.341 1.153 0.000 0.000 -0.000 3/16632 470.0 1.135 1.313 1.128 0.000 0.000 -0.000 3/16632 480.0 1.111 1.286 1.104 0.000 0.000 -0.000 3/16632 490.0 1.089 1.260 1.081 0.000 0.000 -0.000 3/16632 500.0 1.067 1.235 1.059 0.000 0.000 -0.000 3/16632 510.0 1.045 1.211 1.038 0.000 0.000 -0.000 3/16632 520.0 1.025 1.188 1.018 0.000 0.000 -0.000 3/16632 530.0 1.006 1.166 0.999 0.000 0.000 -0.000 3/16632 540.0 0.987 1.144 0.980 0.000 0.000 -0.000 3/16632 550.0 0.969 1.124 0.962 0.000 0.000 -0.000 3/16632 560.0 0.951 1.104 0.945 0.000 0.000 -0.000 3/16632 570.0 0.935 1.085 0.928 0.000 0.000 -0.000 3/16632 580.0 0.918 1.066 0.912 0.000 0.000 -0.000 3/16632 590.0 0.903 1.048 0.896 0.000 0.000 -0.000 3/16632 600.0 0.888 1.031 0.881 0.000 0.000 -0.000 3/16632 610.0 0.873 1.014 0.867 0.000 0.000 -0.000 3/16632 620.0 0.859 0.998 0.853 0.000 0.000 -0.000 3/16632 630.0 0.845 0.983 0.839 0.000 0.000 -0.000 3/16632 640.0 0.832 0.967 0.826 0.000 0.000 -0.000 3/16632 650.0 0.819 0.953 0.813 0.000 0.000 -0.000 3/16632 660.0 0.807 0.938 0.801 0.000 0.000 -0.000 3/16632 670.0 0.795 0.925 0.789 0.000 0.000 -0.000 3/16632 680.0 0.783 0.911 0.777 0.000 0.000 -0.000 3/16632 690.0 0.771 0.898 0.766 0.000 0.000 -0.000 3/16632 700.0 0.760 0.885 0.755 0.000 0.000 -0.000 3/16632 710.0 0.750 0.873 0.744 0.000 0.000 -0.000 3/16632 720.0 0.739 0.861 0.734 0.000 0.000 -0.000 3/16632 730.0 0.729 0.849 0.724 0.000 0.000 -0.000 3/16632 740.0 0.719 0.838 0.714 0.000 0.000 -0.000 3/16632 750.0 0.710 0.827 0.705 0.000 0.000 -0.000 3/16632 760.0 0.700 0.816 0.695 0.000 0.000 -0.000 3/16632 770.0 0.691 0.806 0.686 0.000 0.000 -0.000 3/16632 780.0 0.682 0.796 0.678 0.000 0.000 -0.000 3/16632 790.0 0.674 0.786 0.669 0.000 0.000 -0.000 3/16632 800.0 0.665 0.776 0.661 0.000 0.000 -0.000 3/16632 810.0 0.657 0.767 0.653 0.000 0.000 -0.000 3/16632 820.0 0.649 0.757 0.645 0.000 0.000 -0.000 3/16632 830.0 0.641 0.748 0.637 0.000 0.000 -0.000 3/16632 840.0 0.634 0.740 0.629 0.000 0.000 -0.000 3/16632 850.0 0.626 0.731 0.622 0.000 0.000 -0.000 3/16632 860.0 0.619 0.723 0.615 0.000 0.000 -0.000 3/16632 870.0 0.612 0.714 0.608 0.000 0.000 -0.000 3/16632 880.0 0.605 0.706 0.601 0.000 0.000 -0.000 3/16632 890.0 0.598 0.698 0.594 0.000 0.000 -0.000 3/16632 900.0 0.591 0.691 0.587 0.000 0.000 -0.000 3/16632 910.0 0.585 0.683 0.581 0.000 0.000 -0.000 3/16632 920.0 0.579 0.676 0.575 0.000 0.000 -0.000 3/16632 930.0 0.572 0.669 0.568 0.000 0.000 -0.000 3/16632 940.0 0.566 0.662 0.562 0.000 0.000 -0.000 3/16632 950.0 0.560 0.655 0.556 0.000 0.000 -0.000 3/16632 960.0 0.554 0.648 0.551 0.000 0.000 -0.000 3/16632 970.0 0.549 0.642 0.545 0.000 0.000 -0.000 3/16632 980.0 0.543 0.635 0.539 0.000 0.000 -0.000 3/16632 990.0 0.538 0.629 0.534 0.000 0.000 -0.000 3/16632 1000.0 0.532 0.622 0.529 0.000 0.000 -0.000 3/16632 Thermal conductivity related properties were written into "kappa-m7116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:01:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|