----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:52:18]------------------------- Compiled with OpenMP support (max 48 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.323549480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.969319960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): *1 Cu 0.74431187436536 0.75000000000000 0.82924350744190 63.546 2 Cu 0.25568812563464 0.25000000000000 0.17075649255810 63.546 3 Cu 0.24431187436536 0.75000000000000 0.67075649255810 63.546 4 Cu 0.75568812563464 0.25000000000000 0.32924350744190 63.546 *5 Se 0.38213007905339 0.25000000000000 0.32501258357224 78.960 *6 Se 0.37868792065214 0.75000000000000 0.09635443999123 78.960 7 Se 0.61786992094661 0.75000000000000 0.67498741642776 78.960 8 Se 0.88213007905339 0.25000000000000 0.17498741642776 78.960 9 Se 0.87868792065214 0.75000000000000 0.40364556000877 78.960 10 Se 0.62131207934786 0.25000000000000 0.90364556000878 78.960 11 Se 0.12131207934786 0.25000000000000 0.59635443999122 78.960 12 Se 0.11786992094661 0.75000000000000 0.82501258357224 78.960 *13 Sb 0.78198905823595 0.75000000000000 0.05320495343732 121.760 14 Sb 0.71801094176405 0.25000000000000 0.55320495343732 121.760 15 Sb 0.28198905823595 0.75000000000000 0.44679504656268 121.760 16 Sb 0.21801094176405 0.25000000000000 0.94679504656268 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.323549480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.969319960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): *1 Cu 0.74431187436536 0.75000000000000 0.82924350744190 63.546 > 1 2 Cu 0.25568812563464 0.25000000000000 0.17075649255810 63.546 > 2 3 Cu 0.24431187436536 0.75000000000000 0.67075649255810 63.546 > 3 4 Cu 0.75568812563464 0.25000000000000 0.32924350744190 63.546 > 4 *5 Se 0.38213007905339 0.25000000000000 0.32501258357224 78.960 > 5 *6 Se 0.37868792065214 0.75000000000000 0.09635443999123 78.960 > 6 7 Se 0.61786992094661 0.75000000000000 0.67498741642776 78.960 > 7 8 Se 0.88213007905339 0.25000000000000 0.17498741642776 78.960 > 8 9 Se 0.87868792065214 0.75000000000000 0.40364556000877 78.960 > 9 10 Se 0.62131207934786 0.25000000000000 0.90364556000878 78.960 > 10 11 Se 0.12131207934786 0.25000000000000 0.59635443999122 78.960 > 11 12 Se 0.11786992094661 0.75000000000000 0.82501258357224 78.960 > 12 *13 Sb 0.78198905823595 0.75000000000000 0.05320495343732 121.760 > 13 14 Sb 0.71801094176405 0.25000000000000 0.55320495343732 121.760 > 14 15 Sb 0.28198905823595 0.75000000000000 0.44679504656268 121.760 > 15 16 Sb 0.21801094176405 0.25000000000000 0.94679504656268 121.760 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.647098959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.877279840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): *1 Cu 0.37215593718268 0.18750000000000 0.82924350744190 63.546 > 1 2 Cu 0.87215593718268 0.18750000000000 0.82924350744190 63.546 > 1 3 Cu 0.37215593718268 0.43750000000000 0.82924350744190 63.546 > 1 4 Cu 0.87215593718268 0.43750000000000 0.82924350744190 63.546 > 1 5 Cu 0.37215593718268 0.68750000000000 0.82924350744190 63.546 > 1 6 Cu 0.87215593718268 0.68750000000000 0.82924350744190 63.546 > 1 7 Cu 0.37215593718268 0.93750000000000 0.82924350744190 63.546 > 1 8 Cu 0.87215593718268 0.93750000000000 0.82924350744190 63.546 > 1 9 Cu 0.12784406281732 0.06250000000000 0.17075649255810 63.546 > 2 10 Cu 0.62784406281732 0.06250000000000 0.17075649255810 63.546 > 2 11 Cu 0.12784406281732 0.31250000000000 0.17075649255810 63.546 > 2 12 Cu 0.62784406281732 0.31250000000000 0.17075649255810 63.546 > 2 13 Cu 0.12784406281732 0.56250000000000 0.17075649255810 63.546 > 2 14 Cu 0.62784406281732 0.56250000000000 0.17075649255810 63.546 > 2 15 Cu 0.12784406281732 0.81250000000000 0.17075649255810 63.546 > 2 16 Cu 0.62784406281732 0.81250000000000 0.17075649255810 63.546 > 2 17 Cu 0.12215593718268 0.18750000000000 0.67075649255810 63.546 > 3 18 Cu 0.62215593718268 0.18750000000000 0.67075649255810 63.546 > 3 19 Cu 0.12215593718268 0.43750000000000 0.67075649255810 63.546 > 3 20 Cu 0.62215593718268 0.43750000000000 0.67075649255810 63.546 > 3 21 Cu 0.12215593718268 0.68750000000000 0.67075649255810 63.546 > 3 22 Cu 0.62215593718268 0.68750000000000 0.67075649255810 63.546 > 3 23 Cu 0.12215593718268 0.93750000000000 0.67075649255810 63.546 > 3 24 Cu 0.62215593718268 0.93750000000000 0.67075649255810 63.546 > 3 25 Cu 0.37784406281732 0.06250000000000 0.32924350744190 63.546 > 4 26 Cu 0.87784406281732 0.06250000000000 0.32924350744190 63.546 > 4 27 Cu 0.37784406281732 0.31250000000000 0.32924350744190 63.546 > 4 28 Cu 0.87784406281732 0.31250000000000 0.32924350744190 63.546 > 4 29 Cu 0.37784406281732 0.56250000000000 0.32924350744190 63.546 > 4 30 Cu 0.87784406281732 0.56250000000000 0.32924350744190 63.546 > 4 31 Cu 0.37784406281732 0.81250000000000 0.32924350744190 63.546 > 4 32 Cu 0.87784406281732 0.81250000000000 0.32924350744190 63.546 > 4 *33 Se 0.19106503952670 0.06250000000000 0.32501258357224 78.960 > 5 34 Se 0.69106503952670 0.06250000000000 0.32501258357224 78.960 > 5 35 Se 0.19106503952670 0.31250000000000 0.32501258357224 78.960 > 5 36 Se 0.69106503952670 0.31250000000000 0.32501258357224 78.960 > 5 37 Se 0.19106503952670 0.56250000000000 0.32501258357224 78.960 > 5 38 Se 0.69106503952670 0.56250000000000 0.32501258357224 78.960 > 5 39 Se 0.19106503952670 0.81250000000000 0.32501258357224 78.960 > 5 40 Se 0.69106503952670 0.81250000000000 0.32501258357224 78.960 > 5 *41 Se 0.18934396032607 0.18750000000000 0.09635443999123 78.960 > 6 42 Se 0.68934396032607 0.18750000000000 0.09635443999123 78.960 > 6 43 Se 0.18934396032607 0.43750000000000 0.09635443999123 78.960 > 6 44 Se 0.68934396032607 0.43750000000000 0.09635443999123 78.960 > 6 45 Se 0.18934396032607 0.68750000000000 0.09635443999123 78.960 > 6 46 Se 0.68934396032607 0.68750000000000 0.09635443999123 78.960 > 6 47 Se 0.18934396032607 0.93750000000000 0.09635443999123 78.960 > 6 48 Se 0.68934396032607 0.93750000000000 0.09635443999123 78.960 > 6 49 Se 0.30893496047330 0.18750000000000 0.67498741642776 78.960 > 7 50 Se 0.80893496047330 0.18750000000000 0.67498741642776 78.960 > 7 51 Se 0.30893496047330 0.43750000000000 0.67498741642776 78.960 > 7 52 Se 0.80893496047330 0.43750000000000 0.67498741642776 78.960 > 7 53 Se 0.30893496047330 0.68750000000000 0.67498741642776 78.960 > 7 54 Se 0.80893496047330 0.68750000000000 0.67498741642776 78.960 > 7 55 Se 0.30893496047330 0.93750000000000 0.67498741642776 78.960 > 7 56 Se 0.80893496047330 0.93750000000000 0.67498741642776 78.960 > 7 57 Se 0.44106503952670 0.06250000000000 0.17498741642776 78.960 > 8 58 Se 0.94106503952670 0.06250000000000 0.17498741642776 78.960 > 8 59 Se 0.44106503952670 0.31250000000000 0.17498741642776 78.960 > 8 60 Se 0.94106503952670 0.31250000000000 0.17498741642776 78.960 > 8 61 Se 0.44106503952670 0.56250000000000 0.17498741642776 78.960 > 8 62 Se 0.94106503952670 0.56250000000000 0.17498741642776 78.960 > 8 63 Se 0.44106503952670 0.81250000000000 0.17498741642776 78.960 > 8 64 Se 0.94106503952670 0.81250000000000 0.17498741642776 78.960 > 8 65 Se 0.43934396032607 0.18750000000000 0.40364556000877 78.960 > 9 66 Se 0.93934396032607 0.18750000000000 0.40364556000877 78.960 > 9 67 Se 0.43934396032607 0.43750000000000 0.40364556000877 78.960 > 9 68 Se 0.93934396032607 0.43750000000000 0.40364556000877 78.960 > 9 69 Se 0.43934396032607 0.68750000000000 0.40364556000877 78.960 > 9 70 Se 0.93934396032607 0.68750000000000 0.40364556000877 78.960 > 9 71 Se 0.43934396032607 0.93750000000000 0.40364556000877 78.960 > 9 72 Se 0.93934396032607 0.93750000000000 0.40364556000877 78.960 > 9 73 Se 0.31065603967393 0.06250000000000 0.90364556000878 78.960 > 10 74 Se 0.81065603967393 0.06250000000000 0.90364556000878 78.960 > 10 75 Se 0.31065603967393 0.31250000000000 0.90364556000878 78.960 > 10 76 Se 0.81065603967393 0.31250000000000 0.90364556000878 78.960 > 10 77 Se 0.31065603967393 0.56250000000000 0.90364556000878 78.960 > 10 78 Se 0.81065603967393 0.56250000000000 0.90364556000878 78.960 > 10 79 Se 0.31065603967393 0.81250000000000 0.90364556000878 78.960 > 10 80 Se 0.81065603967393 0.81250000000000 0.90364556000878 78.960 > 10 81 Se 0.06065603967393 0.06250000000000 0.59635443999122 78.960 > 11 82 Se 0.56065603967393 0.06250000000000 0.59635443999122 78.960 > 11 83 Se 0.06065603967393 0.31250000000000 0.59635443999122 78.960 > 11 84 Se 0.56065603967393 0.31250000000000 0.59635443999122 78.960 > 11 85 Se 0.06065603967393 0.56250000000000 0.59635443999122 78.960 > 11 86 Se 0.56065603967393 0.56250000000000 0.59635443999122 78.960 > 11 87 Se 0.06065603967393 0.81250000000000 0.59635443999122 78.960 > 11 88 Se 0.56065603967393 0.81250000000000 0.59635443999122 78.960 > 11 89 Se 0.05893496047330 0.18750000000000 0.82501258357224 78.960 > 12 90 Se 0.55893496047330 0.18750000000000 0.82501258357224 78.960 > 12 91 Se 0.05893496047330 0.43750000000000 0.82501258357224 78.960 > 12 92 Se 0.55893496047330 0.43750000000000 0.82501258357224 78.960 > 12 93 Se 0.05893496047330 0.68750000000000 0.82501258357224 78.960 > 12 94 Se 0.55893496047330 0.68750000000000 0.82501258357224 78.960 > 12 95 Se 0.05893496047330 0.93750000000000 0.82501258357224 78.960 > 12 96 Se 0.55893496047330 0.93750000000000 0.82501258357224 78.960 > 12 *97 Sb 0.39099452911797 0.18750000000000 0.05320495343732 121.760 > 13 98 Sb 0.89099452911797 0.18750000000000 0.05320495343732 121.760 > 13 99 Sb 0.39099452911797 0.43750000000000 0.05320495343732 121.760 > 13 100 Sb 0.89099452911797 0.43750000000000 0.05320495343732 121.760 > 13 101 Sb 0.39099452911797 0.68750000000000 0.05320495343732 121.760 > 13 102 Sb 0.89099452911797 0.68750000000000 0.05320495343732 121.760 > 13 103 Sb 0.39099452911797 0.93750000000000 0.05320495343732 121.760 > 13 104 Sb 0.89099452911797 0.93750000000000 0.05320495343732 121.760 > 13 105 Sb 0.35900547088203 0.06250000000000 0.55320495343732 121.760 > 14 106 Sb 0.85900547088203 0.06250000000000 0.55320495343732 121.760 > 14 107 Sb 0.35900547088203 0.31250000000000 0.55320495343732 121.760 > 14 108 Sb 0.85900547088203 0.31250000000000 0.55320495343732 121.760 > 14 109 Sb 0.35900547088203 0.56250000000000 0.55320495343732 121.760 > 14 110 Sb 0.85900547088203 0.56250000000000 0.55320495343732 121.760 > 14 111 Sb 0.35900547088203 0.81250000000000 0.55320495343732 121.760 > 14 112 Sb 0.85900547088203 0.81250000000000 0.55320495343732 121.760 > 14 113 Sb 0.14099452911797 0.18750000000000 0.44679504656268 121.760 > 15 114 Sb 0.64099452911797 0.18750000000000 0.44679504656268 121.760 > 15 115 Sb 0.14099452911797 0.43750000000000 0.44679504656268 121.760 > 15 116 Sb 0.64099452911797 0.43750000000000 0.44679504656268 121.760 > 15 117 Sb 0.14099452911797 0.68750000000000 0.44679504656268 121.760 > 15 118 Sb 0.64099452911797 0.68750000000000 0.44679504656268 121.760 > 15 119 Sb 0.14099452911797 0.93750000000000 0.44679504656268 121.760 > 15 120 Sb 0.64099452911797 0.93750000000000 0.44679504656268 121.760 > 15 121 Sb 0.10900547088203 0.06250000000000 0.94679504656268 121.760 > 16 122 Sb 0.60900547088203 0.06250000000000 0.94679504656268 121.760 > 16 123 Sb 0.10900547088203 0.31250000000000 0.94679504656268 121.760 > 16 124 Sb 0.60900547088203 0.31250000000000 0.94679504656268 121.760 > 16 125 Sb 0.10900547088203 0.56250000000000 0.94679504656268 121.760 > 16 126 Sb 0.60900547088203 0.56250000000000 0.94679504656268 121.760 > 16 127 Sb 0.10900547088203 0.81250000000000 0.94679504656268 121.760 > 16 128 Sb 0.60900547088203 0.81250000000000 0.94679504656268 121.760 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.2834207 0.0000000 0.0000000 0.0000000 27.6168286 0.0000000 0.0000000 0.0000000 21.1390375 -------------------------- Born effective charges -------------------------- 1 Cu 0.6373055 0.0000000 0.2996077 0.0000000 1.5670885 0.0000000 -0.3378436 0.0000000 0.9893923 2 Cu 0.6373055 0.0000000 0.2996077 0.0000000 1.5670885 0.0000000 -0.3378436 0.0000000 0.9893923 3 Cu 0.6373055 0.0000000 -0.2996077 0.0000000 1.5670885 0.0000000 0.3378436 0.0000000 0.9893923 4 Cu 0.6373055 0.0000000 -0.2996077 0.0000000 1.5670885 0.0000000 0.3378436 0.0000000 0.9893923 5 Se -1.2546540 0.0000000 0.2125399 0.0000000 -4.2846727 0.0000000 0.3850921 0.0000000 -1.2654989 6 Se -2.2500329 0.0000000 -0.2667354 0.0000000 -3.4673836 0.0000000 -0.7433537 0.0000000 -2.1597187 7 Se -1.2546540 0.0000000 0.2125399 0.0000000 -4.2846727 0.0000000 0.3850921 0.0000000 -1.2654989 8 Se -1.2546540 0.0000000 -0.2125399 0.0000000 -4.2846727 0.0000000 -0.3850921 0.0000000 -1.2654989 9 Se -2.2500329 0.0000000 0.2667354 0.0000000 -3.4673836 0.0000000 0.7433537 0.0000000 -2.1597187 10 Se -2.2500329 0.0000000 -0.2667354 0.0000000 -3.4673836 0.0000000 -0.7433537 0.0000000 -2.1597187 11 Se -2.2500329 0.0000000 0.2667354 0.0000000 -3.4673836 0.0000000 0.7433537 0.0000000 -2.1597187 12 Se -1.2546540 0.0000000 -0.2125399 0.0000000 -4.2846727 0.0000000 -0.3850921 0.0000000 -1.2654989 13 Sb 2.8673814 0.0000000 0.8002366 0.0000000 6.1849677 0.0000000 1.5370537 0.0000000 2.4358254 14 Sb 2.8673814 0.0000000 -0.8002366 0.0000000 6.1849677 0.0000000 -1.5370537 0.0000000 2.4358254 15 Sb 2.8673814 0.0000000 -0.8002366 0.0000000 6.1849677 0.0000000 -1.5370537 0.0000000 2.4358254 16 Sb 2.8673814 0.0000000 0.8002366 0.0000000 6.1849677 0.0000000 1.5370537 0.0000000 2.4358254 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1268 Number of blocks in projector: 1268 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: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 188 Use standard eigh solver. Tree of FC basis block matrices: - (1268, 1248), data: False |-- (188, 184), data: True |-- (188, 184), data: True |-- (188, 184), data: True |-- (192, 192), data: True |-- (192, 192), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.328 Solver_block: 200 / 240 - Time: 0.306 Solver_block: 240 / 240 - Time: 0.169 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.825 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1268 Number of blocks in projector: 1268 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: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 188 Use standard eigh solver. Tree of FC basis block matrices: - (1268, 1248), data: False |-- (188, 184), data: True |-- (188, 184), data: True |-- (188, 184), data: True |-- (192, 192), data: True |-- (192, 192), data: True |-- (320, 312), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:52:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:29]------------------------- Compiled with OpenMP support (max 48 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.323549480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.969319960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): 1 Cu 0.74431187436536 0.75000000000000 0.82924350744190 63.546 2 Cu 0.25568812563464 0.25000000000000 0.17075649255810 63.546 3 Cu 0.24431187436536 0.75000000000000 0.67075649255810 63.546 4 Cu 0.75568812563464 0.25000000000000 0.32924350744190 63.546 5 Se 0.38213007905339 0.25000000000000 0.32501258357224 78.960 6 Se 0.37868792065214 0.75000000000000 0.09635443999123 78.960 7 Se 0.61786992094661 0.75000000000000 0.67498741642776 78.960 8 Se 0.88213007905339 0.25000000000000 0.17498741642776 78.960 9 Se 0.87868792065214 0.75000000000000 0.40364556000877 78.960 10 Se 0.62131207934786 0.25000000000000 0.90364556000878 78.960 11 Se 0.12131207934786 0.25000000000000 0.59635443999122 78.960 12 Se 0.11786992094661 0.75000000000000 0.82501258357224 78.960 13 Sb 0.78198905823595 0.75000000000000 0.05320495343732 121.760 14 Sb 0.71801094176405 0.25000000000000 0.55320495343732 121.760 15 Sb 0.28198905823595 0.75000000000000 0.44679504656268 121.760 16 Sb 0.21801094176405 0.25000000000000 0.94679504656268 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.647098959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.877279840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): 1 Cu 0.37215593718268 0.18750000000000 0.82924350744190 63.546 > 1 2 Cu 0.87215593718268 0.18750000000000 0.82924350744190 63.546 > 1 3 Cu 0.37215593718268 0.43750000000000 0.82924350744190 63.546 > 1 4 Cu 0.87215593718268 0.43750000000000 0.82924350744190 63.546 > 1 5 Cu 0.37215593718268 0.68750000000000 0.82924350744190 63.546 > 1 6 Cu 0.87215593718268 0.68750000000000 0.82924350744190 63.546 > 1 7 Cu 0.37215593718268 0.93750000000000 0.82924350744190 63.546 > 1 8 Cu 0.87215593718268 0.93750000000000 0.82924350744190 63.546 > 1 9 Cu 0.12784406281732 0.06250000000000 0.17075649255810 63.546 > 9 10 Cu 0.62784406281732 0.06250000000000 0.17075649255810 63.546 > 9 11 Cu 0.12784406281732 0.31250000000000 0.17075649255810 63.546 > 9 12 Cu 0.62784406281732 0.31250000000000 0.17075649255810 63.546 > 9 13 Cu 0.12784406281732 0.56250000000000 0.17075649255810 63.546 > 9 14 Cu 0.62784406281732 0.56250000000000 0.17075649255810 63.546 > 9 15 Cu 0.12784406281732 0.81250000000000 0.17075649255810 63.546 > 9 16 Cu 0.62784406281732 0.81250000000000 0.17075649255810 63.546 > 9 17 Cu 0.12215593718268 0.18750000000000 0.67075649255810 63.546 > 17 18 Cu 0.62215593718268 0.18750000000000 0.67075649255810 63.546 > 17 19 Cu 0.12215593718268 0.43750000000000 0.67075649255810 63.546 > 17 20 Cu 0.62215593718268 0.43750000000000 0.67075649255810 63.546 > 17 21 Cu 0.12215593718268 0.68750000000000 0.67075649255810 63.546 > 17 22 Cu 0.62215593718268 0.68750000000000 0.67075649255810 63.546 > 17 23 Cu 0.12215593718268 0.93750000000000 0.67075649255810 63.546 > 17 24 Cu 0.62215593718268 0.93750000000000 0.67075649255810 63.546 > 17 25 Cu 0.37784406281732 0.06250000000000 0.32924350744190 63.546 > 25 26 Cu 0.87784406281732 0.06250000000000 0.32924350744190 63.546 > 25 27 Cu 0.37784406281732 0.31250000000000 0.32924350744190 63.546 > 25 28 Cu 0.87784406281732 0.31250000000000 0.32924350744190 63.546 > 25 29 Cu 0.37784406281732 0.56250000000000 0.32924350744190 63.546 > 25 30 Cu 0.87784406281732 0.56250000000000 0.32924350744190 63.546 > 25 31 Cu 0.37784406281732 0.81250000000000 0.32924350744190 63.546 > 25 32 Cu 0.87784406281732 0.81250000000000 0.32924350744190 63.546 > 25 33 Se 0.19106503952670 0.06250000000000 0.32501258357224 78.960 > 33 34 Se 0.69106503952670 0.06250000000000 0.32501258357224 78.960 > 33 35 Se 0.19106503952670 0.31250000000000 0.32501258357224 78.960 > 33 36 Se 0.69106503952670 0.31250000000000 0.32501258357224 78.960 > 33 37 Se 0.19106503952670 0.56250000000000 0.32501258357224 78.960 > 33 38 Se 0.69106503952670 0.56250000000000 0.32501258357224 78.960 > 33 39 Se 0.19106503952670 0.81250000000000 0.32501258357224 78.960 > 33 40 Se 0.69106503952670 0.81250000000000 0.32501258357224 78.960 > 33 41 Se 0.18934396032607 0.18750000000000 0.09635443999123 78.960 > 41 42 Se 0.68934396032607 0.18750000000000 0.09635443999123 78.960 > 41 43 Se 0.18934396032607 0.43750000000000 0.09635443999123 78.960 > 41 44 Se 0.68934396032607 0.43750000000000 0.09635443999123 78.960 > 41 45 Se 0.18934396032607 0.68750000000000 0.09635443999123 78.960 > 41 46 Se 0.68934396032607 0.68750000000000 0.09635443999123 78.960 > 41 47 Se 0.18934396032607 0.93750000000000 0.09635443999123 78.960 > 41 48 Se 0.68934396032607 0.93750000000000 0.09635443999123 78.960 > 41 49 Se 0.30893496047330 0.18750000000000 0.67498741642776 78.960 > 49 50 Se 0.80893496047330 0.18750000000000 0.67498741642776 78.960 > 49 51 Se 0.30893496047330 0.43750000000000 0.67498741642776 78.960 > 49 52 Se 0.80893496047330 0.43750000000000 0.67498741642776 78.960 > 49 53 Se 0.30893496047330 0.68750000000000 0.67498741642776 78.960 > 49 54 Se 0.80893496047330 0.68750000000000 0.67498741642776 78.960 > 49 55 Se 0.30893496047330 0.93750000000000 0.67498741642776 78.960 > 49 56 Se 0.80893496047330 0.93750000000000 0.67498741642776 78.960 > 49 57 Se 0.44106503952670 0.06250000000000 0.17498741642776 78.960 > 57 58 Se 0.94106503952670 0.06250000000000 0.17498741642776 78.960 > 57 59 Se 0.44106503952670 0.31250000000000 0.17498741642776 78.960 > 57 60 Se 0.94106503952670 0.31250000000000 0.17498741642776 78.960 > 57 61 Se 0.44106503952670 0.56250000000000 0.17498741642776 78.960 > 57 62 Se 0.94106503952670 0.56250000000000 0.17498741642776 78.960 > 57 63 Se 0.44106503952670 0.81250000000000 0.17498741642776 78.960 > 57 64 Se 0.94106503952670 0.81250000000000 0.17498741642776 78.960 > 57 65 Se 0.43934396032607 0.18750000000000 0.40364556000877 78.960 > 65 66 Se 0.93934396032607 0.18750000000000 0.40364556000877 78.960 > 65 67 Se 0.43934396032607 0.43750000000000 0.40364556000877 78.960 > 65 68 Se 0.93934396032607 0.43750000000000 0.40364556000877 78.960 > 65 69 Se 0.43934396032607 0.68750000000000 0.40364556000877 78.960 > 65 70 Se 0.93934396032607 0.68750000000000 0.40364556000877 78.960 > 65 71 Se 0.43934396032607 0.93750000000000 0.40364556000877 78.960 > 65 72 Se 0.93934396032607 0.93750000000000 0.40364556000877 78.960 > 65 73 Se 0.31065603967393 0.06250000000000 0.90364556000878 78.960 > 73 74 Se 0.81065603967393 0.06250000000000 0.90364556000878 78.960 > 73 75 Se 0.31065603967393 0.31250000000000 0.90364556000878 78.960 > 73 76 Se 0.81065603967393 0.31250000000000 0.90364556000878 78.960 > 73 77 Se 0.31065603967393 0.56250000000000 0.90364556000878 78.960 > 73 78 Se 0.81065603967393 0.56250000000000 0.90364556000878 78.960 > 73 79 Se 0.31065603967393 0.81250000000000 0.90364556000878 78.960 > 73 80 Se 0.81065603967393 0.81250000000000 0.90364556000878 78.960 > 73 81 Se 0.06065603967393 0.06250000000000 0.59635443999122 78.960 > 81 82 Se 0.56065603967393 0.06250000000000 0.59635443999122 78.960 > 81 83 Se 0.06065603967393 0.31250000000000 0.59635443999122 78.960 > 81 84 Se 0.56065603967393 0.31250000000000 0.59635443999122 78.960 > 81 85 Se 0.06065603967393 0.56250000000000 0.59635443999122 78.960 > 81 86 Se 0.56065603967393 0.56250000000000 0.59635443999122 78.960 > 81 87 Se 0.06065603967393 0.81250000000000 0.59635443999122 78.960 > 81 88 Se 0.56065603967393 0.81250000000000 0.59635443999122 78.960 > 81 89 Se 0.05893496047330 0.18750000000000 0.82501258357224 78.960 > 89 90 Se 0.55893496047330 0.18750000000000 0.82501258357224 78.960 > 89 91 Se 0.05893496047330 0.43750000000000 0.82501258357224 78.960 > 89 92 Se 0.55893496047330 0.43750000000000 0.82501258357224 78.960 > 89 93 Se 0.05893496047330 0.68750000000000 0.82501258357224 78.960 > 89 94 Se 0.55893496047330 0.68750000000000 0.82501258357224 78.960 > 89 95 Se 0.05893496047330 0.93750000000000 0.82501258357224 78.960 > 89 96 Se 0.55893496047330 0.93750000000000 0.82501258357224 78.960 > 89 97 Sb 0.39099452911797 0.18750000000000 0.05320495343732 121.760 > 97 98 Sb 0.89099452911797 0.18750000000000 0.05320495343732 121.760 > 97 99 Sb 0.39099452911797 0.43750000000000 0.05320495343732 121.760 > 97 100 Sb 0.89099452911797 0.43750000000000 0.05320495343732 121.760 > 97 101 Sb 0.39099452911797 0.68750000000000 0.05320495343732 121.760 > 97 102 Sb 0.89099452911797 0.68750000000000 0.05320495343732 121.760 > 97 103 Sb 0.39099452911797 0.93750000000000 0.05320495343732 121.760 > 97 104 Sb 0.89099452911797 0.93750000000000 0.05320495343732 121.760 > 97 105 Sb 0.35900547088203 0.06250000000000 0.55320495343732 121.760 > 105 106 Sb 0.85900547088203 0.06250000000000 0.55320495343732 121.760 > 105 107 Sb 0.35900547088203 0.31250000000000 0.55320495343732 121.760 > 105 108 Sb 0.85900547088203 0.31250000000000 0.55320495343732 121.760 > 105 109 Sb 0.35900547088203 0.56250000000000 0.55320495343732 121.760 > 105 110 Sb 0.85900547088203 0.56250000000000 0.55320495343732 121.760 > 105 111 Sb 0.35900547088203 0.81250000000000 0.55320495343732 121.760 > 105 112 Sb 0.85900547088203 0.81250000000000 0.55320495343732 121.760 > 105 113 Sb 0.14099452911797 0.18750000000000 0.44679504656268 121.760 > 113 114 Sb 0.64099452911797 0.18750000000000 0.44679504656268 121.760 > 113 115 Sb 0.14099452911797 0.43750000000000 0.44679504656268 121.760 > 113 116 Sb 0.64099452911797 0.43750000000000 0.44679504656268 121.760 > 113 117 Sb 0.14099452911797 0.68750000000000 0.44679504656268 121.760 > 113 118 Sb 0.64099452911797 0.68750000000000 0.44679504656268 121.760 > 113 119 Sb 0.14099452911797 0.93750000000000 0.44679504656268 121.760 > 113 120 Sb 0.64099452911797 0.93750000000000 0.44679504656268 121.760 > 113 121 Sb 0.10900547088203 0.06250000000000 0.94679504656268 121.760 > 121 122 Sb 0.60900547088203 0.06250000000000 0.94679504656268 121.760 > 121 123 Sb 0.10900547088203 0.31250000000000 0.94679504656268 121.760 > 121 124 Sb 0.60900547088203 0.31250000000000 0.94679504656268 121.760 > 121 125 Sb 0.10900547088203 0.56250000000000 0.94679504656268 121.760 > 121 126 Sb 0.60900547088203 0.56250000000000 0.94679504656268 121.760 > 121 127 Sb 0.10900547088203 0.81250000000000 0.94679504656268 121.760 > 121 128 Sb 0.60900547088203 0.81250000000000 0.94679504656268 121.760 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.2834207 0.0000000 0.0000000 0.0000000 27.6168286 0.0000000 0.0000000 0.0000000 21.1390375 -------------------------- Born effective charges -------------------------- 1 Cu 0.6373055 0.0000000 0.2996077 0.0000000 1.5670885 0.0000000 -0.3378436 0.0000000 0.9893923 2 Cu 0.6373055 0.0000000 0.2996077 0.0000000 1.5670885 0.0000000 -0.3378436 0.0000000 0.9893923 3 Cu 0.6373055 0.0000000 -0.2996077 0.0000000 1.5670885 0.0000000 0.3378436 0.0000000 0.9893923 4 Cu 0.6373055 0.0000000 -0.2996077 0.0000000 1.5670885 0.0000000 0.3378436 0.0000000 0.9893923 5 Se -1.2546540 0.0000000 0.2125399 0.0000000 -4.2846727 0.0000000 0.3850921 0.0000000 -1.2654989 6 Se -2.2500329 0.0000000 -0.2667354 0.0000000 -3.4673836 0.0000000 -0.7433537 0.0000000 -2.1597187 7 Se -1.2546540 0.0000000 0.2125399 0.0000000 -4.2846727 0.0000000 0.3850921 0.0000000 -1.2654989 8 Se -1.2546540 0.0000000 -0.2125399 0.0000000 -4.2846727 0.0000000 -0.3850921 0.0000000 -1.2654989 9 Se -2.2500329 0.0000000 0.2667354 0.0000000 -3.4673836 0.0000000 0.7433537 0.0000000 -2.1597187 10 Se -2.2500329 0.0000000 -0.2667354 0.0000000 -3.4673836 0.0000000 -0.7433537 0.0000000 -2.1597187 11 Se -2.2500329 0.0000000 0.2667354 0.0000000 -3.4673836 0.0000000 0.7433537 0.0000000 -2.1597187 12 Se -1.2546540 0.0000000 -0.2125399 0.0000000 -4.2846727 0.0000000 -0.3850921 0.0000000 -1.2654989 13 Sb 2.8673814 0.0000000 0.8002366 0.0000000 6.1849677 0.0000000 1.5370537 0.0000000 2.4358254 14 Sb 2.8673814 0.0000000 -0.8002366 0.0000000 6.1849677 0.0000000 -1.5370537 0.0000000 2.4358254 15 Sb 2.8673814 0.0000000 -0.8002366 0.0000000 6.1849677 0.0000000 -1.5370537 0.0000000 2.4358254 16 Sb 2.8673814 0.0000000 0.8002366 0.0000000 6.1849677 0.0000000 1.5370537 0.0000000 2.4358254 ---------------------------------------------------------------------------- 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[ 33, 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[ 41, 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: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:52:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:44]------------------------- Compiled with OpenMP support (max 48 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.323549480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.969319960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): 1 Cu 0.74431187436536 0.75000000000000 0.82924350744190 63.546 2 Cu 0.25568812563464 0.25000000000000 0.17075649255810 63.546 3 Cu 0.24431187436536 0.75000000000000 0.67075649255810 63.546 4 Cu 0.75568812563464 0.25000000000000 0.32924350744190 63.546 5 Se 0.38213007905339 0.25000000000000 0.32501258357224 78.960 6 Se 0.37868792065214 0.75000000000000 0.09635443999123 78.960 7 Se 0.61786992094661 0.75000000000000 0.67498741642776 78.960 8 Se 0.88213007905339 0.25000000000000 0.17498741642776 78.960 9 Se 0.87868792065214 0.75000000000000 0.40364556000877 78.960 10 Se 0.62131207934786 0.25000000000000 0.90364556000878 78.960 11 Se 0.12131207934786 0.25000000000000 0.59635443999122 78.960 12 Se 0.11786992094661 0.75000000000000 0.82501258357224 78.960 13 Sb 0.78198905823595 0.75000000000000 0.05320495343732 121.760 14 Sb 0.71801094176405 0.25000000000000 0.55320495343732 121.760 15 Sb 0.28198905823595 0.75000000000000 0.44679504656268 121.760 16 Sb 0.21801094176405 0.25000000000000 0.94679504656268 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.647098959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.877279840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.583966470000000 Atomic positions (fractional): 1 Cu 0.37215593718268 0.18750000000000 0.82924350744190 63.546 > 1 2 Cu 0.87215593718268 0.18750000000000 0.82924350744190 63.546 > 1 3 Cu 0.37215593718268 0.43750000000000 0.82924350744190 63.546 > 1 4 Cu 0.87215593718268 0.43750000000000 0.82924350744190 63.546 > 1 5 Cu 0.37215593718268 0.68750000000000 0.82924350744190 63.546 > 1 6 Cu 0.87215593718268 0.68750000000000 0.82924350744190 63.546 > 1 7 Cu 0.37215593718268 0.93750000000000 0.82924350744190 63.546 > 1 8 Cu 0.87215593718268 0.93750000000000 0.82924350744190 63.546 > 1 9 Cu 0.12784406281732 0.06250000000000 0.17075649255810 63.546 > 9 10 Cu 0.62784406281732 0.06250000000000 0.17075649255810 63.546 > 9 11 Cu 0.12784406281732 0.31250000000000 0.17075649255810 63.546 > 9 12 Cu 0.62784406281732 0.31250000000000 0.17075649255810 63.546 > 9 13 Cu 0.12784406281732 0.56250000000000 0.17075649255810 63.546 > 9 14 Cu 0.62784406281732 0.56250000000000 0.17075649255810 63.546 > 9 15 Cu 0.12784406281732 0.81250000000000 0.17075649255810 63.546 > 9 16 Cu 0.62784406281732 0.81250000000000 0.17075649255810 63.546 > 9 17 Cu 0.12215593718268 0.18750000000000 0.67075649255810 63.546 > 17 18 Cu 0.62215593718268 0.18750000000000 0.67075649255810 63.546 > 17 19 Cu 0.12215593718268 0.43750000000000 0.67075649255810 63.546 > 17 20 Cu 0.62215593718268 0.43750000000000 0.67075649255810 63.546 > 17 21 Cu 0.12215593718268 0.68750000000000 0.67075649255810 63.546 > 17 22 Cu 0.62215593718268 0.68750000000000 0.67075649255810 63.546 > 17 23 Cu 0.12215593718268 0.93750000000000 0.67075649255810 63.546 > 17 24 Cu 0.62215593718268 0.93750000000000 0.67075649255810 63.546 > 17 25 Cu 0.37784406281732 0.06250000000000 0.32924350744190 63.546 > 25 26 Cu 0.87784406281732 0.06250000000000 0.32924350744190 63.546 > 25 27 Cu 0.37784406281732 0.31250000000000 0.32924350744190 63.546 > 25 28 Cu 0.87784406281732 0.31250000000000 0.32924350744190 63.546 > 25 29 Cu 0.37784406281732 0.56250000000000 0.32924350744190 63.546 > 25 30 Cu 0.87784406281732 0.56250000000000 0.32924350744190 63.546 > 25 31 Cu 0.37784406281732 0.81250000000000 0.32924350744190 63.546 > 25 32 Cu 0.87784406281732 0.81250000000000 0.32924350744190 63.546 > 25 33 Se 0.19106503952670 0.06250000000000 0.32501258357224 78.960 > 33 34 Se 0.69106503952670 0.06250000000000 0.32501258357224 78.960 > 33 35 Se 0.19106503952670 0.31250000000000 0.32501258357224 78.960 > 33 36 Se 0.69106503952670 0.31250000000000 0.32501258357224 78.960 > 33 37 Se 0.19106503952670 0.56250000000000 0.32501258357224 78.960 > 33 38 Se 0.69106503952670 0.56250000000000 0.32501258357224 78.960 > 33 39 Se 0.19106503952670 0.81250000000000 0.32501258357224 78.960 > 33 40 Se 0.69106503952670 0.81250000000000 0.32501258357224 78.960 > 33 41 Se 0.18934396032607 0.18750000000000 0.09635443999123 78.960 > 41 42 Se 0.68934396032607 0.18750000000000 0.09635443999123 78.960 > 41 43 Se 0.18934396032607 0.43750000000000 0.09635443999123 78.960 > 41 44 Se 0.68934396032607 0.43750000000000 0.09635443999123 78.960 > 41 45 Se 0.18934396032607 0.68750000000000 0.09635443999123 78.960 > 41 46 Se 0.68934396032607 0.68750000000000 0.09635443999123 78.960 > 41 47 Se 0.18934396032607 0.93750000000000 0.09635443999123 78.960 > 41 48 Se 0.68934396032607 0.93750000000000 0.09635443999123 78.960 > 41 49 Se 0.30893496047330 0.18750000000000 0.67498741642776 78.960 > 49 50 Se 0.80893496047330 0.18750000000000 0.67498741642776 78.960 > 49 51 Se 0.30893496047330 0.43750000000000 0.67498741642776 78.960 > 49 52 Se 0.80893496047330 0.43750000000000 0.67498741642776 78.960 > 49 53 Se 0.30893496047330 0.68750000000000 0.67498741642776 78.960 > 49 54 Se 0.80893496047330 0.68750000000000 0.67498741642776 78.960 > 49 55 Se 0.30893496047330 0.93750000000000 0.67498741642776 78.960 > 49 56 Se 0.80893496047330 0.93750000000000 0.67498741642776 78.960 > 49 57 Se 0.44106503952670 0.06250000000000 0.17498741642776 78.960 > 57 58 Se 0.94106503952670 0.06250000000000 0.17498741642776 78.960 > 57 59 Se 0.44106503952670 0.31250000000000 0.17498741642776 78.960 > 57 60 Se 0.94106503952670 0.31250000000000 0.17498741642776 78.960 > 57 61 Se 0.44106503952670 0.56250000000000 0.17498741642776 78.960 > 57 62 Se 0.94106503952670 0.56250000000000 0.17498741642776 78.960 > 57 63 Se 0.44106503952670 0.81250000000000 0.17498741642776 78.960 > 57 64 Se 0.94106503952670 0.81250000000000 0.17498741642776 78.960 > 57 65 Se 0.43934396032607 0.18750000000000 0.40364556000877 78.960 > 65 66 Se 0.93934396032607 0.18750000000000 0.40364556000877 78.960 > 65 67 Se 0.43934396032607 0.43750000000000 0.40364556000877 78.960 > 65 68 Se 0.93934396032607 0.43750000000000 0.40364556000877 78.960 > 65 69 Se 0.43934396032607 0.68750000000000 0.40364556000877 78.960 > 65 70 Se 0.93934396032607 0.68750000000000 0.40364556000877 78.960 > 65 71 Se 0.43934396032607 0.93750000000000 0.40364556000877 78.960 > 65 72 Se 0.93934396032607 0.93750000000000 0.40364556000877 78.960 > 65 73 Se 0.31065603967393 0.06250000000000 0.90364556000878 78.960 > 73 74 Se 0.81065603967393 0.06250000000000 0.90364556000878 78.960 > 73 75 Se 0.31065603967393 0.31250000000000 0.90364556000878 78.960 > 73 76 Se 0.81065603967393 0.31250000000000 0.90364556000878 78.960 > 73 77 Se 0.31065603967393 0.56250000000000 0.90364556000878 78.960 > 73 78 Se 0.81065603967393 0.56250000000000 0.90364556000878 78.960 > 73 79 Se 0.31065603967393 0.81250000000000 0.90364556000878 78.960 > 73 80 Se 0.81065603967393 0.81250000000000 0.90364556000878 78.960 > 73 81 Se 0.06065603967393 0.06250000000000 0.59635443999122 78.960 > 81 82 Se 0.56065603967393 0.06250000000000 0.59635443999122 78.960 > 81 83 Se 0.06065603967393 0.31250000000000 0.59635443999122 78.960 > 81 84 Se 0.56065603967393 0.31250000000000 0.59635443999122 78.960 > 81 85 Se 0.06065603967393 0.56250000000000 0.59635443999122 78.960 > 81 86 Se 0.56065603967393 0.56250000000000 0.59635443999122 78.960 > 81 87 Se 0.06065603967393 0.81250000000000 0.59635443999122 78.960 > 81 88 Se 0.56065603967393 0.81250000000000 0.59635443999122 78.960 > 81 89 Se 0.05893496047330 0.18750000000000 0.82501258357224 78.960 > 89 90 Se 0.55893496047330 0.18750000000000 0.82501258357224 78.960 > 89 91 Se 0.05893496047330 0.43750000000000 0.82501258357224 78.960 > 89 92 Se 0.55893496047330 0.43750000000000 0.82501258357224 78.960 > 89 93 Se 0.05893496047330 0.68750000000000 0.82501258357224 78.960 > 89 94 Se 0.55893496047330 0.68750000000000 0.82501258357224 78.960 > 89 95 Se 0.05893496047330 0.93750000000000 0.82501258357224 78.960 > 89 96 Se 0.55893496047330 0.93750000000000 0.82501258357224 78.960 > 89 97 Sb 0.39099452911797 0.18750000000000 0.05320495343732 121.760 > 97 98 Sb 0.89099452911797 0.18750000000000 0.05320495343732 121.760 > 97 99 Sb 0.39099452911797 0.43750000000000 0.05320495343732 121.760 > 97 100 Sb 0.89099452911797 0.43750000000000 0.05320495343732 121.760 > 97 101 Sb 0.39099452911797 0.68750000000000 0.05320495343732 121.760 > 97 102 Sb 0.89099452911797 0.68750000000000 0.05320495343732 121.760 > 97 103 Sb 0.39099452911797 0.93750000000000 0.05320495343732 121.760 > 97 104 Sb 0.89099452911797 0.93750000000000 0.05320495343732 121.760 > 97 105 Sb 0.35900547088203 0.06250000000000 0.55320495343732 121.760 > 105 106 Sb 0.85900547088203 0.06250000000000 0.55320495343732 121.760 > 105 107 Sb 0.35900547088203 0.31250000000000 0.55320495343732 121.760 > 105 108 Sb 0.85900547088203 0.31250000000000 0.55320495343732 121.760 > 105 109 Sb 0.35900547088203 0.56250000000000 0.55320495343732 121.760 > 105 110 Sb 0.85900547088203 0.56250000000000 0.55320495343732 121.760 > 105 111 Sb 0.35900547088203 0.81250000000000 0.55320495343732 121.760 > 105 112 Sb 0.85900547088203 0.81250000000000 0.55320495343732 121.760 > 105 113 Sb 0.14099452911797 0.18750000000000 0.44679504656268 121.760 > 113 114 Sb 0.64099452911797 0.18750000000000 0.44679504656268 121.760 > 113 115 Sb 0.14099452911797 0.43750000000000 0.44679504656268 121.760 > 113 116 Sb 0.64099452911797 0.43750000000000 0.44679504656268 121.760 > 113 117 Sb 0.14099452911797 0.68750000000000 0.44679504656268 121.760 > 113 118 Sb 0.64099452911797 0.68750000000000 0.44679504656268 121.760 > 113 119 Sb 0.14099452911797 0.93750000000000 0.44679504656268 121.760 > 113 120 Sb 0.64099452911797 0.93750000000000 0.44679504656268 121.760 > 113 121 Sb 0.10900547088203 0.06250000000000 0.94679504656268 121.760 > 121 122 Sb 0.60900547088203 0.06250000000000 0.94679504656268 121.760 > 121 123 Sb 0.10900547088203 0.31250000000000 0.94679504656268 121.760 > 121 124 Sb 0.60900547088203 0.31250000000000 0.94679504656268 121.760 > 121 125 Sb 0.10900547088203 0.56250000000000 0.94679504656268 121.760 > 121 126 Sb 0.60900547088203 0.56250000000000 0.94679504656268 121.760 > 121 127 Sb 0.10900547088203 0.81250000000000 0.94679504656268 121.760 > 121 128 Sb 0.60900547088203 0.81250000000000 0.94679504656268 121.760 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.2834207 0.0000000 0.0000000 0.0000000 27.6168286 0.0000000 0.0000000 0.0000000 21.1390375 -------------------------- Born effective charges -------------------------- 1 Cu 0.6373055 0.0000000 0.2996077 0.0000000 1.5670885 0.0000000 -0.3378436 0.0000000 0.9893923 2 Cu 0.6373055 0.0000000 0.2996077 0.0000000 1.5670885 0.0000000 -0.3378436 0.0000000 0.9893923 3 Cu 0.6373055 0.0000000 -0.2996077 0.0000000 1.5670885 0.0000000 0.3378436 0.0000000 0.9893923 4 Cu 0.6373055 0.0000000 -0.2996077 0.0000000 1.5670885 0.0000000 0.3378436 0.0000000 0.9893923 5 Se -1.2546540 0.0000000 0.2125399 0.0000000 -4.2846727 0.0000000 0.3850921 0.0000000 -1.2654989 6 Se -2.2500329 0.0000000 -0.2667354 0.0000000 -3.4673836 0.0000000 -0.7433537 0.0000000 -2.1597187 7 Se -1.2546540 0.0000000 0.2125399 0.0000000 -4.2846727 0.0000000 0.3850921 0.0000000 -1.2654989 8 Se -1.2546540 0.0000000 -0.2125399 0.0000000 -4.2846727 0.0000000 -0.3850921 0.0000000 -1.2654989 9 Se -2.2500329 0.0000000 0.2667354 0.0000000 -3.4673836 0.0000000 0.7433537 0.0000000 -2.1597187 10 Se -2.2500329 0.0000000 -0.2667354 0.0000000 -3.4673836 0.0000000 -0.7433537 0.0000000 -2.1597187 11 Se -2.2500329 0.0000000 0.2667354 0.0000000 -3.4673836 0.0000000 0.7433537 0.0000000 -2.1597187 12 Se -1.2546540 0.0000000 -0.2125399 0.0000000 -4.2846727 0.0000000 -0.3850921 0.0000000 -1.2654989 13 Sb 2.8673814 0.0000000 0.8002366 0.0000000 6.1849677 0.0000000 1.5370537 0.0000000 2.4358254 14 Sb 2.8673814 0.0000000 -0.8002366 0.0000000 6.1849677 0.0000000 -1.5370537 0.0000000 2.4358254 15 Sb 2.8673814 0.0000000 -0.8002366 0.0000000 6.1849677 0.0000000 -1.5370537 0.0000000 2.4358254 16 Sb 2.8673814 0.0000000 0.8002366 0.0000000 6.1849677 0.0000000 1.5370537 0.0000000 2.4358254 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 13 3 ] 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: 0.58, Number of G-points: 315, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.603 ( 0.000 0.000 0.000) 0.000 0.697 ( 0.000 0.000 0.000) 0.000 0.747 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.749 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.909 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.152 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.339 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 15.795 0.000 0.000) 15.795 0.343 ( 16.805 0.000 0.000) 16.805 0.656 ( 4.889 0.000 0.000) 4.889 0.728 ( 35.881 0.000 0.000) 35.881 0.734 ( 3.517 0.000 0.000) 3.517 0.763 ( 1.643 0.000 0.000) 1.643 1.051 ( 3.325 0.000 0.000) 3.325 1.099 ( 3.882 0.000 0.000) 3.882 1.305 ( 5.363 0.000 0.000) 5.363 1.491 ( 0.453 0.000 0.000) 0.453 1.611 ( -5.820 0.000 0.000) 5.820 1.613 ( 1.741 0.000 0.000) 1.741 1.663 ( 1.633 0.000 0.000) 1.633 1.775 ( -2.486 0.000 0.000) 2.486 1.785 ( 0.909 0.000 0.000) 0.909 1.963 ( -2.059 0.000 0.000) 2.059 2.416 ( -9.108 0.000 0.000) 9.108 2.658 ( 6.938 0.000 0.000) 6.938 3.128 ( 0.304 0.000 0.000) 0.304 3.153 ( -1.140 0.000 0.000) 1.140 3.218 ( -7.080 0.000 0.000) 7.080 3.357 ( 6.633 0.000 0.000) 6.633 3.417 ( 3.416 0.000 0.000) 3.416 3.694 ( 4.651 0.000 0.000) 4.651 4.042 ( -0.942 0.000 0.000) 0.942 4.099 ( -1.257 0.000 0.000) 1.257 4.246 ( 0.383 0.000 0.000) 0.383 4.252 ( -2.277 0.000 0.000) 2.277 4.338 ( 0.264 0.000 0.000) 0.264 4.359 ( -0.902 0.000 0.000) 0.902 4.484 ( 0.077 0.000 0.000) 0.077 4.512 ( -1.775 0.000 0.000) 1.775 5.702 ( -0.486 0.000 0.000) 0.486 5.718 ( -0.646 0.000 0.000) 0.646 5.759 ( 0.919 0.000 0.000) 0.919 5.896 ( 1.571 0.000 0.000) 1.571 5.915 ( 0.450 0.000 0.000) 0.450 5.947 ( 0.921 0.000 0.000) 0.921 6.015 ( 0.286 0.000 0.000) 0.286 6.017 ( 0.296 0.000 0.000) 0.296 6.137 ( 0.098 0.000 0.000) 0.098 6.149 ( -0.239 0.000 0.000) 0.239 6.151 ( -1.054 0.000 0.000) 1.054 6.238 ( 0.035 0.000 0.000) 0.035 6.280 ( -0.045 0.000 0.000) 0.045 6.359 ( 1.910 0.000 0.000) 1.910 6.588 ( -2.909 0.000 0.000) 2.909 6.654 ( -0.198 0.000 0.000) 0.198 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 12.576 0.000 0.000) 12.576 0.656 ( 14.692 0.000 0.000) 14.692 0.766 ( 5.454 0.000 0.000) 5.454 0.809 ( 2.899 0.000 0.000) 2.899 0.820 ( 4.692 0.000 0.000) 4.692 1.157 ( 7.401 0.000 0.000) 7.401 1.196 ( 5.571 0.000 0.000) 5.571 1.351 ( 17.562 0.000 0.000) 17.562 1.454 ( 9.404 0.000 0.000) 9.404 1.491 ( 2.045 0.000 0.000) 2.045 1.495 ( -0.308 0.000 0.000) 0.308 1.651 ( 1.692 0.000 0.000) 1.692 1.708 ( 2.715 0.000 0.000) 2.715 1.719 ( -2.781 0.000 0.000) 2.781 1.806 ( 1.009 0.000 0.000) 1.009 1.886 ( -5.279 0.000 0.000) 5.279 2.216 ( -9.567 0.000 0.000) 9.567 2.854 ( 12.463 0.000 0.000) 12.463 3.063 ( -7.270 0.000 0.000) 7.270 3.147 ( 0.365 0.000 0.000) 0.365 3.149 ( 0.597 0.000 0.000) 0.597 3.471 ( 4.407 0.000 0.000) 4.407 3.490 ( 3.173 0.000 0.000) 3.173 3.733 ( -1.566 0.000 0.000) 1.566 4.019 ( -1.165 0.000 0.000) 1.165 4.066 ( -1.933 0.000 0.000) 1.933 4.207 ( -1.677 0.000 0.000) 1.677 4.259 ( 0.964 0.000 0.000) 0.964 4.332 ( -1.796 0.000 0.000) 1.796 4.354 ( 1.464 0.000 0.000) 1.464 4.463 ( -3.034 0.000 0.000) 3.034 4.487 ( 0.083 0.000 0.000) 0.083 5.690 ( -0.644 0.000 0.000) 0.644 5.702 ( -0.908 0.000 0.000) 0.908 5.784 ( 1.611 0.000 0.000) 1.611 5.917 ( -0.359 0.000 0.000) 0.359 5.934 ( 2.081 0.000 0.000) 2.081 5.972 ( 1.331 0.000 0.000) 1.331 6.022 ( 0.387 0.000 0.000) 0.387 6.024 ( 0.377 0.000 0.000) 0.377 6.129 ( -1.049 0.000 0.000) 1.049 6.137 ( -0.330 0.000 0.000) 0.330 6.152 ( 0.818 0.000 0.000) 0.818 6.245 ( 0.836 0.000 0.000) 0.836 6.274 ( -0.633 0.000 0.000) 0.633 6.409 ( 3.036 0.000 0.000) 3.036 6.515 ( -4.271 0.000 0.000) 4.271 6.639 ( -1.358 0.000 0.000) 1.358 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 6.981 0.000 0.000) 6.981 0.851 ( 2.905 0.000 0.000) 2.905 0.868 ( 2.906 0.000 0.000) 2.906 0.900 ( 2.901 0.000 0.000) 2.901 0.920 ( 11.980 0.000 0.000) 11.980 1.305 ( -8.079 0.000 0.000) 8.079 1.307 ( 5.514 0.000 0.000) 5.514 1.336 ( 10.391 0.000 0.000) 10.391 1.471 ( -2.219 0.000 0.000) 2.219 1.515 ( 4.134 0.000 0.000) 4.134 1.644 ( -2.580 0.000 0.000) 2.580 1.705 ( 1.759 0.000 0.000) 1.759 1.733 ( -5.773 0.000 0.000) 5.773 1.763 ( 2.631 0.000 0.000) 2.631 1.818 ( 0.069 0.000 0.000) 0.069 1.831 ( -0.181 0.000 0.000) 0.181 2.211 ( 15.843 0.000 0.000) 15.843 2.893 ( -10.825 0.000 0.000) 10.825 3.121 ( 12.205 0.000 0.000) 12.205 3.161 ( 0.484 0.000 0.000) 0.484 3.164 ( 2.852 0.000 0.000) 2.852 3.525 ( 0.290 0.000 0.000) 0.290 3.527 ( 1.477 0.000 0.000) 1.477 3.630 ( -8.182 0.000 0.000) 8.182 4.002 ( -0.489 0.000 0.000) 0.489 4.028 ( -1.703 0.000 0.000) 1.703 4.200 ( 0.990 0.000 0.000) 0.990 4.287 ( 1.883 0.000 0.000) 1.883 4.289 ( -2.527 0.000 0.000) 2.527 4.396 ( 2.656 0.000 0.000) 2.656 4.398 ( -3.411 0.000 0.000) 3.411 4.480 ( -0.899 0.000 0.000) 0.899 5.679 ( -0.379 0.000 0.000) 0.379 5.686 ( -0.691 0.000 0.000) 0.691 5.820 ( 2.029 0.000 0.000) 2.029 5.899 ( -1.505 0.000 0.000) 1.505 5.971 ( 1.550 0.000 0.000) 1.550 5.992 ( 0.572 0.000 0.000) 0.572 6.029 ( 0.273 0.000 0.000) 0.273 6.030 ( 0.233 0.000 0.000) 0.233 6.115 ( -0.269 0.000 0.000) 0.269 6.128 ( -0.525 0.000 0.000) 0.525 6.180 ( 1.883 0.000 0.000) 1.883 6.254 ( -1.407 0.000 0.000) 1.407 6.276 ( 2.336 0.000 0.000) 2.336 6.425 ( -4.662 0.000 0.000) 4.662 6.475 ( 3.528 0.000 0.000) 3.528 6.601 ( -2.469 0.000 0.000) 2.469 ======================= Grid point 4 (5/70) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.555 0.000 0.000) 0.555 0.876 ( 0.555 0.000 0.000) 0.555 0.918 ( -1.275 0.000 0.000) 1.275 0.918 ( 1.275 0.000 0.000) 1.275 1.131 ( -9.576 0.000 0.000) 9.576 1.131 ( 9.576 0.000 0.000) 9.576 1.406 ( -4.289 0.000 0.000) 4.289 1.406 ( 4.289 0.000 0.000) 4.289 1.546 ( -8.841 0.000 0.000) 8.841 1.546 ( 8.841 0.000 0.000) 8.841 1.592 ( -1.109 0.000 0.000) 1.109 1.592 ( 1.109 0.000 0.000) 1.109 1.759 ( -3.742 0.000 0.000) 3.742 1.759 ( 3.742 0.000 0.000) 3.742 1.804 ( -1.441 0.000 0.000) 1.441 1.804 ( 1.441 0.000 0.000) 1.441 2.603 ( -18.632 0.000 0.000) 18.632 2.603 ( 18.632 0.000 0.000) 18.632 3.165 ( -0.197 0.000 0.000) 0.197 3.165 ( 0.197 0.000 0.000) 0.197 3.402 ( -12.483 0.000 0.000) 12.483 3.402 ( 12.483 0.000 0.000) 12.483 3.541 ( -0.402 0.000 0.000) 0.402 3.541 ( 0.402 0.000 0.000) 0.402 4.004 ( -0.702 0.000 0.000) 0.702 4.004 ( 0.702 0.000 0.000) 0.702 4.237 ( -2.498 0.000 0.000) 2.498 4.237 ( 2.498 0.000 0.000) 2.498 4.334 ( -2.888 0.000 0.000) 2.888 4.334 ( 2.888 0.000 0.000) 2.888 4.448 ( -2.319 0.000 0.000) 2.319 4.448 ( 2.319 0.000 0.000) 2.319 5.677 ( -0.163 0.000 0.000) 0.163 5.677 ( 0.163 0.000 0.000) 0.163 5.862 ( -2.080 0.000 0.000) 2.080 5.862 ( 2.080 0.000 0.000) 2.080 5.992 ( -0.540 0.000 0.000) 0.540 5.992 ( 0.540 0.000 0.000) 0.540 6.032 ( -0.027 0.000 0.000) 0.027 6.032 ( 0.027 0.000 0.000) 0.027 6.118 ( -0.414 0.000 0.000) 0.414 6.118 ( 0.414 0.000 0.000) 0.414 6.219 ( -1.985 0.000 0.000) 1.985 6.219 ( 1.985 0.000 0.000) 1.985 6.338 ( -3.927 0.000 0.000) 3.927 6.338 ( 3.927 0.000 0.000) 3.927 6.543 ( -3.303 0.000 0.000) 3.303 6.543 ( 3.303 0.000 0.000) 3.303 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 0.000 19.137 0.000) 19.137 0.371 ( 0.000 18.712 0.000) 18.712 0.704 ( 0.000 34.800 0.000) 34.800 0.832 ( 0.000 17.153 0.000) 17.153 0.905 ( 0.000 16.885 0.000) 16.885 0.936 ( 0.000 16.581 0.000) 16.581 1.090 ( 0.000 7.450 0.000) 7.450 1.298 ( 0.000 5.108 0.000) 5.108 1.444 ( 0.000 -5.177 0.000) 5.177 1.576 ( 0.000 8.405 0.000) 8.405 1.617 ( 0.000 -10.961 0.000) 10.961 1.621 ( 0.000 3.878 0.000) 3.878 1.688 ( 0.000 2.409 0.000) 2.409 1.782 ( 0.000 2.268 0.000) 2.268 1.910 ( 0.000 12.098 0.000) 12.098 2.057 ( 0.000 3.825 0.000) 3.825 2.526 ( 0.000 0.648 0.000) 0.648 2.635 ( 0.000 5.887 0.000) 5.887 3.064 ( 0.000 -5.241 0.000) 5.241 3.154 ( 0.000 -2.660 0.000) 2.660 3.248 ( 0.000 -1.150 0.000) 1.150 3.289 ( 0.000 -1.999 0.000) 1.999 3.415 ( 0.000 3.661 0.000) 3.661 3.611 ( 0.000 0.310 0.000) 0.310 4.125 ( 0.000 6.843 0.000) 6.843 4.207 ( 0.000 -6.568 0.000) 6.568 4.222 ( 0.000 -5.462 0.000) 5.462 4.296 ( 0.000 -3.993 0.000) 3.993 4.361 ( 0.000 9.779 0.000) 9.779 4.464 ( 0.000 -1.774 0.000) 1.774 4.575 ( 0.000 2.405 0.000) 2.405 5.001 ( 0.000 -0.950 0.000) 0.950 5.721 ( 0.000 -0.547 0.000) 0.547 5.730 ( 0.000 -1.853 0.000) 1.853 5.741 ( 0.000 -1.884 0.000) 1.884 5.879 ( 0.000 -2.809 0.000) 2.809 5.934 ( 0.000 -0.506 0.000) 0.506 5.961 ( 0.000 -4.775 0.000) 4.775 5.986 ( 0.000 -0.895 0.000) 0.895 6.014 ( 0.000 0.074 0.000) 0.074 6.110 ( 0.000 1.061 0.000) 1.061 6.158 ( 0.000 0.559 0.000) 0.559 6.158 ( 0.000 1.413 0.000) 1.413 6.174 ( 0.000 1.007 0.000) 1.007 6.218 ( 0.000 -1.737 0.000) 1.737 6.338 ( 0.000 0.135 0.000) 0.135 6.602 ( 0.000 -1.782 0.000) 1.782 6.620 ( 0.000 -2.695 0.000) 2.695 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.12 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 11.623 13.024 0.000) 17.456 0.620 ( 13.489 16.085 0.000) 20.992 0.872 ( 3.779 16.521 0.000) 16.947 0.877 ( 13.835 18.115 0.000) 22.794 0.936 ( 2.940 16.107 0.000) 16.374 1.003 ( 11.104 19.546 0.000) 22.480 1.107 ( 2.046 6.299 0.000) 6.623 1.346 ( 4.381 4.190 0.000) 6.062 1.471 ( 2.471 -4.395 0.000) 5.042 1.523 ( -8.058 17.466 0.000) 19.235 1.551 ( -5.078 -5.785 0.000) 7.698 1.585 ( 0.854 8.177 0.000) 8.222 1.697 ( 2.473 -4.825 0.000) 5.422 1.760 ( -2.077 1.900 0.000) 2.815 1.910 ( -0.084 11.867 0.000) 11.868 2.026 ( -3.182 3.266 0.000) 4.560 2.410 ( -9.413 -0.373 0.000) 9.420 2.724 ( 7.433 6.794 0.000) 10.070 3.073 ( 0.837 -4.987 0.000) 5.057 3.122 ( -1.360 -2.753 0.000) 3.071 3.205 ( -6.660 -1.127 0.000) 6.755 3.341 ( 6.517 -1.514 0.000) 6.691 3.441 ( 2.553 2.925 0.000) 3.882 3.669 ( 3.708 -0.909 0.000) 3.818 4.121 ( -0.364 7.136 0.000) 7.145 4.200 ( -1.978 -5.123 0.000) 5.492 4.206 ( -0.190 -5.789 0.000) 5.792 4.300 ( 0.549 -3.678 0.000) 3.719 4.354 ( -0.558 9.012 0.000) 9.029 4.445 ( -2.842 -0.194 0.000) 2.849 4.534 ( -4.449 4.730 0.000) 6.494 4.712 ( -15.450 15.771 0.000) 22.078 5.713 ( -0.633 -0.689 0.000) 0.935 5.717 ( -0.417 -0.312 0.000) 0.521 5.755 ( 0.605 -0.257 0.000) 0.657 5.889 ( -1.495 -0.268 0.000) 1.519 5.891 ( 0.950 -2.510 0.000) 2.684 5.924 ( -0.580 -2.664 0.000) 2.727 5.976 ( 1.297 -2.933 0.000) 3.207 6.014 ( 0.029 -0.118 0.000) 0.121 6.151 ( -0.479 0.696 0.000) 0.845 6.157 ( -0.116 0.572 0.000) 0.583 6.166 ( -0.732 1.213 0.000) 1.417 6.225 ( 3.363 -3.086 0.000) 4.564 6.225 ( 0.628 -0.776 0.000) 0.998 6.352 ( 1.470 -0.404 0.000) 1.524 6.569 ( -2.829 -1.725 0.000) 3.313 6.624 ( -0.134 -2.830 0.000) 2.833 ======================= Grid point 11 (8/70) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 12.091 7.793 0.000) 14.385 0.833 ( 9.199 17.759 0.000) 20.000 0.962 ( 4.684 15.978 0.000) 16.650 1.004 ( 3.652 15.760 0.000) 16.178 1.012 ( 4.537 14.239 0.000) 14.944 1.184 ( 5.812 4.029 0.000) 7.072 1.367 ( 3.239 5.515 0.000) 6.396 1.426 ( 2.724 2.622 0.000) 3.781 1.445 ( 3.592 7.350 0.000) 8.181 1.526 ( 2.664 -1.890 0.000) 3.266 1.539 ( 14.081 8.017 0.000) 16.203 1.603 ( 0.762 5.540 0.000) 5.592 1.713 ( -2.311 2.654 0.000) 3.519 1.737 ( 1.175 -4.385 0.000) 4.539 1.904 ( -0.575 9.915 0.000) 9.931 1.939 ( -5.102 2.923 0.000) 5.880 2.222 ( -7.800 0.648 0.000) 7.827 2.912 ( 11.405 6.018 0.000) 12.895 3.065 ( -6.113 -0.108 0.000) 6.113 3.099 ( 0.304 -4.265 0.000) 4.276 3.112 ( 0.087 -3.430 0.000) 3.432 3.455 ( 4.491 -1.481 0.000) 4.729 3.494 ( 2.212 0.833 0.000) 2.364 3.698 ( -1.464 -1.666 0.000) 2.218 4.107 ( -1.147 6.885 0.000) 6.979 4.162 ( -1.452 -3.993 0.000) 4.248 4.194 ( -1.253 -2.158 0.000) 2.496 4.313 ( -7.348 8.200 0.000) 11.011 4.320 ( 1.102 -1.013 0.000) 1.497 4.350 ( 0.737 5.622 0.000) 5.670 4.467 ( -2.169 1.521 0.000) 2.649 4.564 ( -3.398 5.279 0.000) 6.278 5.706 ( -0.252 1.088 0.000) 1.117 5.707 ( -0.544 0.307 0.000) 0.624 5.767 ( 0.733 -1.331 0.000) 1.519 5.891 ( -1.133 -2.745 0.000) 2.970 5.903 ( 1.923 -3.017 0.000) 3.578 5.932 ( 1.376 -3.543 0.000) 3.801 6.006 ( 1.645 -1.428 0.000) 2.178 6.018 ( 0.441 -0.253 0.000) 0.508 6.146 ( -0.052 -0.337 0.000) 0.341 6.146 ( -1.142 1.575 0.000) 1.945 6.154 ( -0.134 0.664 0.000) 0.677 6.240 ( 0.911 -0.013 0.000) 0.911 6.250 ( -0.131 -2.044 0.000) 2.048 6.394 ( 2.685 -1.326 0.000) 2.995 6.499 ( -4.133 -1.450 0.000) 4.380 6.610 ( -1.293 -2.879 0.000) 3.156 ======================= Grid point 12 (9/70) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 8.698 5.762 0.000) 10.433 0.982 ( 5.544 14.921 0.000) 15.918 1.037 ( 2.551 15.705 0.000) 15.911 1.056 ( 1.463 16.219 0.000) 16.285 1.106 ( 4.744 13.065 0.000) 13.900 1.301 ( -4.967 1.156 0.000) 5.099 1.331 ( 8.793 0.764 0.000) 8.827 1.447 ( 2.434 7.040 0.000) 7.449 1.528 ( 3.124 4.929 0.000) 5.835 1.552 ( -0.600 5.665 0.000) 5.697 1.610 ( -0.233 -2.593 0.000) 2.604 1.684 ( -4.963 -3.146 0.000) 5.876 1.691 ( 0.718 4.443 0.000) 4.500 1.832 ( -3.178 0.764 0.000) 3.269 1.859 ( 3.130 1.793 0.000) 3.607 1.891 ( -0.532 6.941 0.000) 6.961 2.257 ( 15.079 4.765 0.000) 15.814 2.904 ( -10.557 1.127 0.000) 10.617 3.115 ( 0.806 -3.997 0.000) 4.078 3.115 ( 0.833 -3.912 0.000) 3.999 3.163 ( 12.579 3.168 0.000) 12.972 3.514 ( 1.614 -1.140 0.000) 1.976 3.517 ( 0.034 -0.551 0.000) 0.552 3.610 ( -6.945 -0.622 0.000) 6.973 4.090 ( -0.175 6.946 0.000) 6.949 4.148 ( 0.096 -4.018 0.000) 4.019 4.151 ( -2.815 6.915 0.000) 7.466 4.213 ( -3.136 -2.565 0.000) 4.051 4.336 ( 1.004 2.997 0.000) 3.161 4.395 ( 3.242 0.955 0.000) 3.379 4.419 ( -2.700 1.331 0.000) 3.010 4.512 ( -2.353 2.397 0.000) 3.358 5.698 ( -0.307 1.128 0.000) 1.169 5.700 ( -0.308 2.155 0.000) 2.177 5.788 ( 1.429 -3.092 0.000) 3.407 5.860 ( -1.872 -3.505 0.000) 3.973 5.943 ( 1.701 -3.074 0.000) 3.513 5.957 ( 0.906 -3.050 0.000) 3.182 6.032 ( 0.916 0.269 0.000) 0.955 6.036 ( 1.217 0.054 0.000) 1.218 6.125 ( -0.811 1.153 0.000) 1.409 6.135 ( -0.923 0.345 0.000) 0.985 6.167 ( 1.377 -1.125 0.000) 1.778 6.233 ( -1.381 -1.933 0.000) 2.376 6.268 ( 2.147 -0.286 0.000) 2.166 6.412 ( -4.526 -1.126 0.000) 4.664 6.454 ( 3.280 -1.988 0.000) 3.836 6.574 ( -2.353 -2.748 0.000) 3.618 ======================= Grid point 13 (10/70) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -1.769 9.200 0.000) 9.368 1.035 ( 1.769 9.200 0.000) 9.368 1.058 ( -0.165 15.947 0.000) 15.947 1.058 ( 0.165 15.947 0.000) 15.947 1.200 ( -4.973 7.704 0.000) 9.170 1.200 ( 4.974 7.704 0.000) 9.170 1.498 ( -1.757 0.725 0.000) 1.900 1.498 ( 1.757 0.725 0.000) 1.900 1.523 ( -3.270 4.893 0.000) 5.885 1.523 ( 3.270 4.893 0.000) 5.885 1.594 ( -0.560 0.933 0.000) 1.088 1.594 ( 0.560 0.933 0.000) 1.088 1.741 ( -3.975 1.065 0.000) 4.115 1.741 ( 3.975 1.065 0.000) 4.115 1.884 ( -0.284 4.270 0.000) 4.280 1.884 ( 0.284 4.270 0.000) 4.280 2.624 ( -17.744 2.257 0.000) 17.887 2.624 ( 17.744 2.257 0.000) 17.887 3.122 ( -0.002 -4.259 0.000) 4.259 3.122 ( 0.002 -4.259 0.000) 4.259 3.409 ( -11.213 1.191 0.000) 11.276 3.409 ( 11.213 1.191 0.000) 11.276 3.530 ( -0.482 -0.703 0.000) 0.852 3.530 ( 0.482 -0.703 0.000) 0.852 4.104 ( -1.629 8.337 0.000) 8.495 4.104 ( 1.629 8.337 0.000) 8.495 4.167 ( -1.717 -5.321 0.000) 5.591 4.167 ( 1.717 -5.321 0.000) 5.591 4.368 ( -2.226 2.220 0.000) 3.144 4.368 ( 2.226 2.220 0.000) 3.144 4.460 ( -3.036 1.201 0.000) 3.265 4.460 ( 3.036 1.201 0.000) 3.265 5.696 ( -0.091 1.908 0.000) 1.910 5.696 ( 0.091 1.908 0.000) 1.910 5.822 ( -1.917 -3.633 0.000) 4.108 5.822 ( 1.917 -3.633 0.000) 4.108 5.963 ( -0.344 -2.940 0.000) 2.960 5.963 ( 0.344 -2.940 0.000) 2.960 6.047 ( -0.243 0.987 0.000) 1.016 6.047 ( 0.243 0.987 0.000) 1.016 6.120 ( -0.330 0.345 0.000) 0.477 6.120 ( 0.330 0.345 0.000) 0.477 6.200 ( -1.835 -1.861 0.000) 2.614 6.200 ( 1.835 -1.861 0.000) 2.614 6.328 ( -3.782 -0.765 0.000) 3.858 6.328 ( 3.782 -0.765 0.000) 3.858 6.519 ( -3.114 -2.449 0.000) 3.962 6.519 ( 3.114 -2.449 0.000) 3.962 ======================= Grid point 18 (11/70) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 19.138 0.000) 19.138 0.716 ( 0.000 16.668 0.000) 16.668 1.051 ( 0.000 3.504 0.000) 3.504 1.193 ( 0.000 11.780 0.000) 11.780 1.223 ( 0.000 5.176 0.000) 5.176 1.273 ( 0.000 18.583 0.000) 18.583 1.328 ( 0.000 15.776 0.000) 15.776 1.463 ( 0.000 15.156 0.000) 15.156 1.471 ( 0.000 1.957 0.000) 1.957 1.488 ( 0.000 10.292 0.000) 10.292 1.646 ( 0.000 -0.167 0.000) 0.167 1.769 ( 0.000 10.837 0.000) 10.837 1.815 ( 0.000 1.688 0.000) 1.688 1.826 ( 0.000 10.330 0.000) 10.330 2.076 ( 0.000 -0.461 0.000) 0.461 2.101 ( 0.000 5.814 0.000) 5.814 2.558 ( 0.000 3.219 0.000) 3.219 2.785 ( 0.000 8.291 0.000) 8.291 2.975 ( 0.000 -2.819 0.000) 2.819 3.102 ( 0.000 -2.436 0.000) 2.436 3.210 ( 0.000 -2.967 0.000) 2.967 3.232 ( 0.000 -3.494 0.000) 3.494 3.530 ( 0.000 7.594 0.000) 7.594 3.668 ( 0.000 5.968 0.000) 5.968 4.074 ( 0.000 -9.378 0.000) 9.378 4.098 ( 0.000 -4.053 0.000) 4.053 4.198 ( 0.000 -5.203 0.000) 5.203 4.281 ( 0.000 8.218 0.000) 8.218 4.432 ( 0.000 -1.061 0.000) 1.061 4.539 ( 0.000 7.379 0.000) 7.379 4.585 ( 0.000 -1.181 0.000) 1.181 4.961 ( 0.000 -3.368 0.000) 3.368 5.682 ( 0.000 -4.193 0.000) 4.193 5.684 ( 0.000 -2.665 0.000) 2.665 5.698 ( 0.000 -1.786 0.000) 1.786 5.812 ( 0.000 -3.807 0.000) 3.807 5.848 ( 0.000 -6.431 0.000) 6.431 5.913 ( 0.000 -1.930 0.000) 1.930 5.969 ( 0.000 -0.667 0.000) 0.667 6.012 ( 0.000 -0.329 0.000) 0.329 6.140 ( 0.000 1.930 0.000) 1.930 6.155 ( 0.000 -0.997 0.000) 0.997 6.172 ( 0.000 -0.011 0.000) 0.011 6.198 ( 0.000 1.392 0.000) 1.392 6.212 ( 0.000 1.806 0.000) 1.806 6.354 ( 0.000 1.657 0.000) 1.657 6.558 ( 0.000 -3.294 0.000) 3.294 6.561 ( 0.000 -2.255 0.000) 2.255 ======================= Grid point 19 (12/70) ======================= q-point: ( 0.12 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 6.299 16.861 0.000) 17.999 0.869 ( 12.815 11.579 0.000) 17.271 1.068 ( 1.636 2.427 0.000) 2.927 1.208 ( 1.814 11.404 0.000) 11.547 1.238 ( 2.188 9.313 0.000) 9.566 1.348 ( 5.847 9.154 0.000) 10.862 1.349 ( 2.331 16.352 0.000) 16.518 1.424 ( -1.675 3.969 0.000) 4.308 1.517 ( 2.349 9.543 0.000) 9.828 1.543 ( 4.831 14.068 0.000) 14.874 1.650 ( 0.777 -0.099 0.000) 0.783 1.756 ( -1.802 6.798 0.000) 7.033 1.792 ( -2.441 12.080 0.000) 12.324 1.814 ( 0.404 5.527 0.000) 5.542 2.053 ( -2.404 0.515 0.000) 2.458 2.086 ( -1.595 5.111 0.000) 5.354 2.426 ( -9.560 3.338 0.000) 10.126 2.893 ( 8.114 9.354 0.000) 12.383 2.983 ( 0.721 -3.214 0.000) 3.294 3.061 ( -2.284 -3.135 0.000) 3.879 3.178 ( -4.543 -1.710 0.000) 4.854 3.296 ( 6.232 -3.316 0.000) 7.059 3.531 ( 0.137 5.924 0.000) 5.926 3.703 ( 2.243 4.829 0.000) 5.324 4.063 ( -0.930 -8.562 0.000) 8.613 4.098 ( -0.095 -4.337 0.000) 4.338 4.208 ( 0.888 -4.308 0.000) 4.398 4.281 ( 0.187 7.739 0.000) 7.742 4.426 ( -0.693 -0.660 0.000) 0.957 4.521 ( -1.661 7.032 0.000) 7.226 4.570 ( -1.473 -0.285 0.000) 1.500 4.857 ( -9.195 1.210 0.000) 9.274 5.673 ( 0.162 -2.895 0.000) 2.900 5.698 ( -0.038 -1.783 0.000) 1.783 5.717 ( 2.156 -3.783 0.000) 4.354 5.825 ( 1.205 -3.972 0.000) 4.151 5.843 ( -0.464 -4.955 0.000) 4.977 5.900 ( -4.275 1.294 0.000) 4.466 5.925 ( 1.238 -2.819 0.000) 3.079 6.011 ( -0.010 -0.235 0.000) 0.235 6.147 ( -0.645 -0.573 0.000) 0.863 6.174 ( 0.002 0.873 0.000) 0.873 6.175 ( 0.940 -0.300 0.000) 0.987 6.211 ( 1.413 1.499 0.000) 2.060 6.223 ( 1.082 0.629 0.000) 1.252 6.357 ( 0.347 1.146 0.000) 1.197 6.531 ( -2.350 -1.972 0.000) 3.067 6.558 ( -0.653 -3.684 0.000) 3.742 ======================= Grid point 20 (13/70) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 8.015 12.451 0.000) 14.807 1.118 ( 10.649 9.753 0.000) 14.441 1.122 ( 4.059 0.805 0.000) 4.138 1.271 ( 4.236 11.537 0.000) 12.290 1.303 ( 3.553 6.078 0.000) 7.040 1.378 ( -1.780 6.813 0.000) 7.042 1.416 ( 4.081 16.229 0.000) 16.735 1.447 ( 2.563 2.583 0.000) 3.639 1.561 ( 1.976 7.379 0.000) 7.639 1.643 ( 3.210 1.830 0.000) 3.695 1.700 ( 3.742 7.822 0.000) 8.671 1.701 ( -3.355 3.315 0.000) 4.716 1.770 ( 1.527 9.348 0.000) 9.472 1.831 ( 0.949 8.333 0.000) 8.387 1.984 ( -4.601 2.418 0.000) 5.198 2.038 ( -3.156 3.357 0.000) 4.607 2.286 ( -1.734 8.837 0.000) 9.006 2.998 ( 0.566 -4.214 0.000) 4.252 3.029 ( -0.827 -4.774 0.000) 4.845 3.070 ( 9.411 9.368 0.000) 13.278 3.082 ( -5.105 0.791 0.000) 5.166 3.410 ( 4.865 -3.355 0.000) 5.909 3.530 ( -0.445 2.669 0.000) 2.706 3.712 ( -1.855 3.133 0.000) 3.641 4.049 ( -0.263 -6.205 0.000) 6.210 4.091 ( -0.592 -4.982 0.000) 5.018 4.216 ( -0.443 0.433 0.000) 0.619 4.306 ( 2.675 3.884 0.000) 4.716 4.396 ( -2.581 0.967 0.000) 2.757 4.485 ( -1.661 6.301 0.000) 6.516 4.532 ( -2.233 2.240 0.000) 3.163 4.669 ( -8.334 4.573 0.000) 9.507 5.687 ( 1.222 -2.694 0.000) 2.958 5.698 ( 0.121 -1.744 0.000) 1.748 5.757 ( 1.366 -1.791 0.000) 2.253 5.830 ( -0.902 -2.591 0.000) 2.743 5.843 ( -1.207 -1.104 0.000) 1.636 5.854 ( 1.504 -4.458 0.000) 4.705 5.962 ( 2.405 -3.287 0.000) 4.073 6.016 ( 0.708 0.089 0.000) 0.714 6.134 ( -0.464 -0.187 0.000) 0.500 6.171 ( -0.277 1.238 0.000) 1.268 6.173 ( -0.737 0.297 0.000) 0.795 6.223 ( -0.476 0.451 0.000) 0.656 6.247 ( 1.231 0.236 0.000) 1.253 6.371 ( 1.209 -0.489 0.000) 1.304 6.470 ( -3.630 -1.260 0.000) 3.843 6.537 ( -1.447 -4.422 0.000) 4.653 ======================= Grid point 21 (14/70) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 6.734 8.341 0.000) 10.720 1.227 ( 6.097 0.394 0.000) 6.109 1.238 ( 0.436 7.791 0.000) 7.803 1.330 ( 0.856 2.912 0.000) 3.036 1.353 ( 3.538 13.436 0.000) 13.894 1.396 ( 2.201 16.499 0.000) 16.645 1.493 ( 2.784 2.011 0.000) 3.434 1.495 ( 3.516 14.328 0.000) 14.753 1.597 ( 1.579 3.701 0.000) 4.024 1.637 ( -3.026 -1.328 0.000) 3.304 1.637 ( -2.620 2.466 0.000) 3.598 1.707 ( -1.621 6.990 0.000) 7.175 1.839 ( -0.259 8.295 0.000) 8.299 1.849 ( 2.052 0.002 0.000) 2.052 1.889 ( -2.341 2.925 0.000) 3.746 1.975 ( -2.863 1.447 0.000) 3.208 2.419 ( 13.333 12.919 0.000) 18.565 2.940 ( -8.608 2.586 0.000) 8.988 3.016 ( -0.038 -4.677 0.000) 4.677 3.019 ( -0.168 -5.634 0.000) 5.636 3.265 ( 10.029 6.404 0.000) 11.899 3.482 ( 2.569 -2.314 0.000) 3.457 3.512 ( -1.370 0.006 0.000) 1.370 3.633 ( -5.735 2.571 0.000) 6.284 4.052 ( 0.403 -4.553 0.000) 4.570 4.075 ( -0.897 -5.312 0.000) 5.387 4.208 ( 0.272 3.460 0.000) 3.470 4.322 ( -4.497 3.873 0.000) 5.935 4.374 ( 3.682 2.648 0.000) 4.536 4.465 ( -0.075 4.943 0.000) 4.943 4.485 ( -2.455 5.138 0.000) 5.694 4.550 ( -4.040 1.810 0.000) 4.427 5.704 ( 0.492 -1.779 0.000) 1.846 5.715 ( 1.160 -3.770 0.000) 3.944 5.760 ( -0.298 3.324 0.000) 3.337 5.807 ( -1.421 -0.329 0.000) 1.458 5.852 ( 1.381 -5.791 0.000) 5.954 5.876 ( 0.579 -5.309 0.000) 5.341 6.015 ( 2.727 -2.387 0.000) 3.624 6.039 ( 1.379 0.391 0.000) 1.433 6.134 ( 0.356 0.050 0.000) 0.360 6.152 ( -1.241 0.577 0.000) 1.369 6.160 ( -0.710 0.722 0.000) 1.012 6.199 ( -1.713 -0.298 0.000) 1.738 6.274 ( 1.680 0.557 0.000) 1.770 6.393 ( -3.972 -0.565 0.000) 4.012 6.406 ( 2.242 -2.547 0.000) 3.393 6.501 ( -2.122 -4.532 0.000) 5.005 ======================= Grid point 22 (15/70) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -4.537 6.168 0.000) 7.657 1.185 ( 4.537 6.168 0.000) 7.657 1.327 ( -2.746 2.860 0.000) 3.964 1.327 ( 2.746 2.860 0.000) 3.964 1.401 ( -1.431 15.205 0.000) 15.272 1.401 ( 1.431 15.205 0.000) 15.272 1.543 ( -0.183 7.355 0.000) 7.357 1.543 ( 0.183 7.355 0.000) 7.357 1.580 ( -0.242 2.679 0.000) 2.690 1.580 ( 0.242 2.679 0.000) 2.690 1.659 ( -2.942 2.162 0.000) 3.651 1.659 ( 2.942 2.162 0.000) 3.651 1.830 ( -0.028 6.789 0.000) 6.789 1.830 ( 0.028 6.789 0.000) 6.789 1.927 ( -2.349 0.147 0.000) 2.354 1.927 ( 2.349 0.147 0.000) 2.354 2.709 ( -14.221 7.279 0.000) 15.975 2.709 ( 14.221 7.279 0.000) 15.975 3.018 ( -0.056 -5.800 0.000) 5.800 3.018 ( 0.056 -5.800 0.000) 5.800 3.446 ( -7.075 1.635 0.000) 7.261 3.446 ( 7.075 1.635 0.000) 7.261 3.528 ( -3.079 0.743 0.000) 3.167 3.528 ( 3.079 0.743 0.000) 3.167 4.061 ( -0.536 -4.886 0.000) 4.916 4.061 ( 0.536 -4.886 0.000) 4.916 4.242 ( -3.154 4.626 0.000) 5.599 4.242 ( 3.154 4.626 0.000) 5.599 4.436 ( -2.581 5.056 0.000) 5.676 4.436 ( 2.581 5.056 0.000) 5.676 4.488 ( -2.333 1.797 0.000) 2.944 4.488 ( 2.333 1.797 0.000) 2.944 5.717 ( -0.660 -2.656 0.000) 2.736 5.717 ( 0.660 -2.656 0.000) 2.736 5.776 ( -1.591 2.120 0.000) 2.651 5.776 ( 1.591 2.120 0.000) 2.651 5.875 ( -0.680 -6.128 0.000) 6.166 5.875 ( 0.680 -6.128 0.000) 6.166 6.053 ( -0.569 -0.608 0.000) 0.833 6.053 ( 0.569 -0.608 0.000) 0.833 6.135 ( -0.100 0.955 0.000) 0.960 6.135 ( 0.100 0.955 0.000) 0.960 6.166 ( -1.381 -0.730 0.000) 1.562 6.166 ( 1.381 -0.730 0.000) 1.562 6.321 ( -3.127 0.163 0.000) 3.132 6.321 ( 3.127 0.163 0.000) 3.132 6.455 ( -2.500 -3.927 0.000) 4.656 6.455 ( 2.500 -3.927 0.000) 4.656 ======================= Grid point 27 (16/70) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 13.199 0.000) 13.199 1.038 ( 0.000 14.298 0.000) 14.298 1.066 ( 0.000 0.344 0.000) 0.344 1.129 ( 0.000 -6.685 0.000) 6.685 1.400 ( 0.000 9.564 0.000) 9.564 1.423 ( 0.000 1.670 0.000) 1.670 1.606 ( 0.000 12.340 0.000) 12.340 1.637 ( 0.000 0.810 0.000) 0.810 1.651 ( 0.000 8.300 0.000) 8.300 1.721 ( 0.000 10.759 0.000) 10.759 1.806 ( 0.000 12.849 0.000) 12.849 1.852 ( 0.000 2.435 0.000) 2.435 1.982 ( 0.000 10.730 0.000) 10.730 2.040 ( 0.000 10.288 0.000) 10.288 2.105 ( 0.000 4.484 0.000) 4.484 2.136 ( 0.000 -1.040 0.000) 1.040 2.693 ( 0.000 11.820 0.000) 11.820 2.900 ( 0.000 1.429 0.000) 1.429 2.960 ( 0.000 0.462 0.000) 0.462 3.080 ( 0.000 1.938 0.000) 1.938 3.131 ( 0.000 -5.004 0.000) 5.004 3.150 ( 0.000 -5.374 0.000) 5.374 3.678 ( 0.000 7.056 0.000) 7.056 3.830 ( 0.000 7.455 0.000) 7.455 3.896 ( 0.000 -5.134 0.000) 5.134 4.065 ( 0.000 0.774 0.000) 0.774 4.143 ( 0.000 0.808 0.000) 0.808 4.411 ( 0.000 4.647 0.000) 4.647 4.434 ( 0.000 1.341 0.000) 1.341 4.557 ( 0.000 -0.881 0.000) 0.881 4.629 ( 0.000 1.946 0.000) 1.946 4.873 ( 0.000 -5.436 0.000) 5.436 5.584 ( 0.000 -5.580 0.000) 5.580 5.634 ( 0.000 -2.488 0.000) 2.488 5.662 ( 0.000 -1.695 0.000) 1.695 5.724 ( 0.000 -5.692 0.000) 5.692 5.745 ( 0.000 -3.312 0.000) 3.312 5.847 ( 0.000 -4.851 0.000) 4.851 5.964 ( 0.000 0.090 0.000) 0.090 6.004 ( 0.000 -0.373 0.000) 0.373 6.151 ( 0.000 0.801 0.000) 0.801 6.164 ( 0.000 -0.578 0.000) 0.578 6.183 ( 0.000 2.473 0.000) 2.473 6.226 ( 0.000 1.429 0.000) 1.429 6.266 ( 0.000 3.327 0.000) 3.327 6.397 ( 0.000 2.510 0.000) 2.510 6.505 ( 0.000 -2.089 0.000) 2.089 6.523 ( 0.000 -1.560 0.000) 1.560 ======================= Grid point 28 (17/70) ======================= q-point: ( 0.12 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 2.537 5.950 0.000) 6.468 1.080 ( 2.554 7.710 0.000) 8.121 1.080 ( 6.080 9.563 0.000) 11.332 1.167 ( 3.477 -6.026 0.000) 6.958 1.399 ( 0.367 8.666 0.000) 8.674 1.439 ( 1.311 0.585 0.000) 1.436 1.627 ( 2.119 11.665 0.000) 11.856 1.631 ( -0.771 5.751 0.000) 5.802 1.639 ( -0.190 4.640 0.000) 4.644 1.739 ( 1.514 10.479 0.000) 10.588 1.822 ( 0.658 8.548 0.000) 8.574 1.826 ( -2.573 2.972 0.000) 3.931 1.979 ( -0.378 8.872 0.000) 8.880 1.988 ( -4.133 8.116 0.000) 9.108 2.107 ( -1.064 4.736 0.000) 4.854 2.115 ( -2.127 -0.856 0.000) 2.292 2.602 ( -4.480 15.294 0.000) 15.937 2.955 ( -0.457 -0.267 0.000) 0.530 2.960 ( 0.394 -3.530 0.000) 3.552 3.093 ( 5.561 6.377 0.000) 8.461 3.131 ( -1.649 -3.584 0.000) 3.945 3.215 ( 5.762 -3.879 0.000) 6.946 3.647 ( -2.589 5.693 0.000) 6.254 3.819 ( -1.712 1.823 0.000) 2.501 3.930 ( 3.074 0.538 0.000) 3.121 4.055 ( -0.956 0.133 0.000) 0.965 4.164 ( 2.019 1.045 0.000) 2.273 4.406 ( -0.458 4.449 0.000) 4.472 4.434 ( -0.072 1.565 0.000) 1.566 4.556 ( -0.059 -0.261 0.000) 0.267 4.610 ( -1.634 2.288 0.000) 2.811 4.821 ( -4.852 -3.805 0.000) 6.166 5.599 ( 1.415 -5.174 0.000) 5.364 5.640 ( 0.590 -3.207 0.000) 3.261 5.652 ( -0.656 -2.734 0.000) 2.812 5.746 ( 1.052 -4.008 0.000) 4.144 5.759 ( 1.978 -3.434 0.000) 3.963 5.854 ( 0.818 -4.507 0.000) 4.581 5.929 ( -2.736 1.512 0.000) 3.126 6.007 ( 0.388 -0.069 0.000) 0.395 6.150 ( -0.125 0.817 0.000) 0.827 6.171 ( 0.638 -0.730 0.000) 0.970 6.181 ( -0.426 0.962 0.000) 1.052 6.247 ( 1.576 1.925 0.000) 2.488 6.261 ( -0.435 2.943 0.000) 2.975 6.394 ( -0.318 2.332 0.000) 2.353 6.489 ( -1.509 -2.685 0.000) 3.080 6.503 ( -1.854 -1.212 0.000) 2.215 ======================= Grid point 29 (18/70) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 2.252 0.692 0.000) 2.356 1.160 ( 5.129 9.021 0.000) 10.377 1.238 ( 4.724 -1.418 0.000) 4.932 1.253 ( 7.965 2.586 0.000) 8.374 1.430 ( 2.738 6.235 0.000) 6.810 1.464 ( 1.312 -0.790 0.000) 1.531 1.635 ( 1.475 7.891 0.000) 8.027 1.638 ( -0.374 1.656 0.000) 1.697 1.682 ( 3.061 9.716 0.000) 10.187 1.759 ( -3.934 3.826 0.000) 5.488 1.766 ( 0.901 10.549 0.000) 10.587 1.812 ( -1.146 2.409 0.000) 2.667 1.895 ( -5.526 4.671 0.000) 7.235 1.964 ( -1.172 4.519 0.000) 4.668 2.051 ( -3.635 4.467 0.000) 5.759 2.053 ( -4.040 -0.523 0.000) 4.074 2.602 ( 4.496 20.648 0.000) 21.132 2.936 ( -1.434 -4.292 0.000) 4.526 2.941 ( -0.927 -1.898 0.000) 2.113 3.094 ( -2.139 -0.138 0.000) 2.143 3.238 ( 7.428 5.680 0.000) 9.351 3.331 ( 5.793 -2.510 0.000) 6.313 3.588 ( -3.244 3.643 0.000) 4.878 3.763 ( -3.726 0.138 0.000) 3.728 3.985 ( 1.901 1.747 0.000) 2.582 4.029 ( -1.578 -1.245 0.000) 2.010 4.214 ( 2.723 1.891 0.000) 3.315 4.403 ( 0.544 4.180 0.000) 4.215 4.425 ( -1.111 2.265 0.000) 2.523 4.555 ( -0.115 1.187 0.000) 1.193 4.576 ( -1.630 3.037 0.000) 3.447 4.705 ( -6.239 -0.572 0.000) 6.265 5.632 ( 1.484 -3.147 0.000) 3.479 5.643 ( -0.205 -3.244 0.000) 3.250 5.660 ( 1.649 -6.075 0.000) 6.295 5.757 ( 0.225 -5.184 0.000) 5.189 5.809 ( 2.379 -0.347 0.000) 2.404 5.879 ( -2.002 3.017 0.000) 3.620 5.890 ( 2.986 -3.691 0.000) 4.747 6.022 ( 1.151 0.485 0.000) 1.248 6.145 ( -0.368 0.877 0.000) 0.951 6.165 ( -1.168 -0.217 0.000) 1.188 6.186 ( 0.709 -0.341 0.000) 0.786 6.253 ( -0.181 1.252 0.000) 1.265 6.264 ( -0.199 2.740 0.000) 2.747 6.386 ( -0.349 1.765 0.000) 1.799 6.450 ( -2.295 -4.239 0.000) 4.821 6.455 ( -2.962 -0.408 0.000) 2.990 ======================= Grid point 30 (19/70) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 4.152 0.806 0.000) 4.229 1.264 ( 5.043 4.659 0.000) 6.866 1.284 ( 0.597 -0.105 0.000) 0.606 1.377 ( 1.809 1.667 0.000) 2.460 1.497 ( 3.737 3.467 0.000) 5.097 1.519 ( 4.218 0.157 0.000) 4.221 1.614 ( -0.059 -0.753 0.000) 0.755 1.675 ( -3.709 2.530 0.000) 4.490 1.688 ( 3.007 10.480 0.000) 10.903 1.736 ( 1.499 8.169 0.000) 8.305 1.760 ( -6.430 -0.382 0.000) 6.441 1.768 ( -0.996 11.174 0.000) 11.218 1.826 ( 1.816 -0.721 0.000) 1.954 1.940 ( -0.886 1.193 0.000) 1.486 1.966 ( -4.389 -1.067 0.000) 4.517 1.993 ( -2.385 5.972 0.000) 6.430 2.739 ( 8.205 17.280 0.000) 19.129 2.918 ( -0.221 -3.543 0.000) 3.549 2.920 ( -1.253 -3.401 0.000) 3.625 3.036 ( -4.075 4.416 0.000) 6.009 3.362 ( 4.993 0.301 0.000) 5.002 3.446 ( 6.036 2.229 0.000) 6.435 3.519 ( -3.681 1.454 0.000) 3.957 3.675 ( -5.071 1.590 0.000) 5.315 4.000 ( -0.201 -0.516 0.000) 0.554 4.001 ( -1.043 -2.146 0.000) 2.386 4.266 ( 2.676 4.082 0.000) 4.881 4.385 ( -2.793 3.599 0.000) 4.556 4.439 ( 2.993 3.373 0.000) 4.509 4.550 ( -0.353 2.485 0.000) 2.510 4.551 ( -0.734 3.534 0.000) 3.609 4.595 ( -4.742 1.725 0.000) 5.046 5.643 ( 0.190 -3.334 0.000) 3.339 5.648 ( 0.296 -2.938 0.000) 2.953 5.703 ( 2.335 -7.272 0.000) 7.638 5.755 ( -0.374 -6.418 0.000) 6.429 5.843 ( 1.046 2.459 0.000) 2.672 5.853 ( -0.644 4.052 0.000) 4.102 5.962 ( 3.895 -2.441 0.000) 4.597 6.046 ( 0.788 0.323 0.000) 0.851 6.141 ( -0.875 -0.364 0.000) 0.947 6.145 ( 0.642 0.568 0.000) 0.857 6.185 ( -0.974 1.578 0.000) 1.854 6.237 ( -2.365 2.800 0.000) 3.665 6.267 ( 1.810 -1.401 0.000) 2.289 6.383 ( 0.053 0.527 0.000) 0.529 6.388 ( -3.589 -0.739 0.000) 3.665 6.411 ( -1.524 -3.779 0.000) 4.075 ======================= Grid point 31 (20/70) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -3.527 0.800 0.000) 3.616 1.254 ( 3.527 0.800 0.000) 3.616 1.350 ( -3.448 1.733 0.000) 3.859 1.350 ( 3.448 1.733 0.000) 3.859 1.549 ( -0.349 2.214 0.000) 2.242 1.549 ( 0.349 2.214 0.000) 2.242 1.645 ( -2.030 -0.380 0.000) 2.065 1.645 ( 2.030 -0.380 0.000) 2.065 1.707 ( -4.930 5.966 0.000) 7.739 1.707 ( 4.930 5.966 0.000) 7.739 1.737 ( -1.302 8.411 0.000) 8.512 1.737 ( 1.302 8.411 0.000) 8.512 1.884 ( -3.637 -1.681 0.000) 4.007 1.884 ( 3.637 -1.681 0.000) 4.007 1.950 ( -1.718 3.378 0.000) 3.790 1.950 ( 1.718 3.378 0.000) 3.790 2.879 ( -4.243 2.411 0.000) 4.880 2.879 ( 4.243 2.411 0.000) 4.880 2.943 ( -3.737 4.633 0.000) 5.953 2.943 ( 3.737 4.633 0.000) 5.953 3.446 ( -3.784 -0.910 0.000) 3.892 3.446 ( 3.784 -0.910 0.000) 3.892 3.566 ( -5.910 3.309 0.000) 6.773 3.566 ( 5.910 3.309 0.000) 6.773 3.993 ( -0.176 -1.943 0.000) 1.951 3.993 ( 0.176 -1.943 0.000) 1.951 4.324 ( -3.169 4.770 0.000) 5.726 4.324 ( 3.169 4.770 0.000) 5.726 4.509 ( -3.827 2.444 0.000) 4.541 4.509 ( 3.827 2.444 0.000) 4.541 4.547 ( -0.193 3.500 0.000) 3.505 4.547 ( 0.193 3.500 0.000) 3.505 5.648 ( -0.205 -3.313 0.000) 3.320 5.648 ( 0.205 -3.313 0.000) 3.320 5.740 ( -1.256 -7.232 0.000) 7.340 5.740 ( 1.256 -7.232 0.000) 7.340 5.850 ( -0.107 4.228 0.000) 4.230 5.850 ( 0.107 4.228 0.000) 4.230 6.029 ( -2.517 -1.369 0.000) 2.865 6.029 ( 2.517 -1.369 0.000) 2.865 6.148 ( -1.284 0.810 0.000) 1.518 6.148 ( 1.284 0.810 0.000) 1.518 6.185 ( -2.300 1.730 0.000) 2.878 6.185 ( 2.300 1.730 0.000) 2.878 6.319 ( -3.251 -1.385 0.000) 3.534 6.319 ( 3.251 -1.385 0.000) 3.534 6.390 ( -0.666 -1.588 0.000) 1.722 6.390 ( 0.666 -1.588 0.000) 1.722 ======================= Grid point 36 (21/70) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 3.170 0.000) 3.170 1.096 ( 0.000 2.918 0.000) 2.918 1.230 ( 0.000 9.120 0.000) 9.120 1.242 ( 0.000 6.873 0.000) 6.873 1.383 ( 0.000 -4.671 0.000) 4.671 1.548 ( 0.000 5.264 0.000) 5.264 1.688 ( 0.000 4.046 0.000) 4.046 1.734 ( 0.000 1.419 0.000) 1.419 1.819 ( 0.000 -0.097 0.000) 0.097 1.823 ( 0.000 10.462 0.000) 10.462 1.931 ( 0.000 0.911 0.000) 0.911 1.951 ( 0.000 6.844 0.000) 6.844 2.110 ( 0.000 -0.872 0.000) 0.872 2.158 ( 0.000 6.753 0.000) 6.753 2.178 ( 0.000 3.927 0.000) 3.927 2.213 ( 0.000 4.748 0.000) 4.748 2.820 ( 0.000 -7.398 0.000) 7.398 2.952 ( 0.000 4.484 0.000) 4.484 2.955 ( 0.000 -1.679 0.000) 1.679 3.018 ( 0.000 -7.699 0.000) 7.699 3.069 ( 0.000 7.266 0.000) 7.266 3.212 ( 0.000 10.241 0.000) 10.241 3.776 ( 0.000 -0.759 0.000) 0.759 3.812 ( 0.000 7.424 0.000) 7.424 4.077 ( 0.000 11.716 0.000) 11.716 4.126 ( 0.000 5.430 0.000) 5.430 4.238 ( 0.000 7.953 0.000) 7.953 4.450 ( 0.000 -0.578 0.000) 0.578 4.476 ( 0.000 2.664 0.000) 2.664 4.567 ( 0.000 1.638 0.000) 1.638 4.629 ( 0.000 -1.367 0.000) 1.367 4.767 ( 0.000 -5.094 0.000) 5.094 5.479 ( 0.000 -4.881 0.000) 4.881 5.585 ( 0.000 -2.657 0.000) 2.657 5.626 ( 0.000 -4.339 0.000) 4.339 5.636 ( 0.000 -1.105 0.000) 1.105 5.692 ( 0.000 -2.232 0.000) 2.232 5.737 ( 0.000 -6.107 0.000) 6.107 5.971 ( 0.000 0.644 0.000) 0.644 5.999 ( 0.000 -0.108 0.000) 0.108 6.159 ( 0.000 0.256 0.000) 0.256 6.177 ( 0.000 1.635 0.000) 1.635 6.233 ( 0.000 2.555 0.000) 2.555 6.253 ( 0.000 1.382 0.000) 1.382 6.331 ( 0.000 3.312 0.000) 3.312 6.442 ( 0.000 1.955 0.000) 1.955 6.478 ( 0.000 -0.726 0.000) 0.726 6.502 ( 0.000 -0.645 0.000) 0.645 ======================= Grid point 37 (22/70) ======================= q-point: ( 0.12 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.058 2.155 0.000) 2.156 1.122 ( 3.973 2.642 0.000) 4.772 1.253 ( 2.438 7.325 0.000) 7.720 1.275 ( 2.543 7.209 0.000) 7.644 1.393 ( 0.936 -4.380 0.000) 4.479 1.535 ( -0.974 4.897 0.000) 4.993 1.684 ( -0.365 3.302 0.000) 3.322 1.718 ( -1.472 1.433 0.000) 2.055 1.801 ( -1.412 4.251 0.000) 4.480 1.830 ( 0.334 3.221 0.000) 3.238 1.909 ( -2.210 0.510 0.000) 2.268 1.949 ( -0.258 7.441 0.000) 7.446 2.083 ( -2.790 0.376 0.000) 2.816 2.114 ( -6.304 4.408 0.000) 7.693 2.133 ( -2.458 4.394 0.000) 5.035 2.177 ( -2.892 1.969 0.000) 3.498 2.795 ( -0.945 -3.741 0.000) 3.859 2.938 ( -1.583 -2.209 0.000) 2.718 3.029 ( 0.919 -6.550 0.000) 6.614 3.030 ( 0.633 17.292 0.000) 17.303 3.051 ( 5.189 -6.794 0.000) 8.549 3.308 ( 7.334 9.994 0.000) 12.396 3.750 ( -2.288 3.649 0.000) 4.307 3.802 ( -0.991 4.470 0.000) 4.579 4.087 ( 0.372 9.395 0.000) 9.402 4.102 ( -2.276 4.649 0.000) 5.176 4.256 ( 1.908 7.752 0.000) 7.983 4.447 ( -0.178 -0.160 0.000) 0.239 4.479 ( 0.156 2.699 0.000) 2.703 4.574 ( 0.713 1.767 0.000) 1.905 4.622 ( -0.545 -0.522 0.000) 0.755 4.739 ( -2.631 -4.099 0.000) 4.871 5.493 ( 1.387 -5.030 0.000) 5.218 5.587 ( 0.214 -2.562 0.000) 2.571 5.599 ( -0.968 -2.648 0.000) 2.819 5.669 ( -0.177 -4.137 0.000) 4.140 5.710 ( 3.703 -1.725 0.000) 4.085 5.764 ( 2.412 -4.299 0.000) 4.930 5.956 ( -1.238 1.319 0.000) 1.809 6.008 ( 0.903 0.161 0.000) 0.917 6.153 ( -0.443 -0.113 0.000) 0.457 6.180 ( 0.150 1.357 0.000) 1.366 6.209 ( -1.581 1.862 0.000) 2.443 6.280 ( 1.739 1.347 0.000) 2.200 6.322 ( -0.891 3.210 0.000) 3.331 6.437 ( -0.491 1.935 0.000) 1.996 6.451 ( -2.567 -1.102 0.000) 2.793 6.490 ( -1.251 -0.352 0.000) 1.300 ======================= Grid point 38 (23/70) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 2.125 1.107 0.000) 2.396 1.221 ( 5.371 2.172 0.000) 5.793 1.319 ( 1.790 6.575 0.000) 6.814 1.326 ( 4.605 2.984 0.000) 5.487 1.418 ( 1.800 -3.477 0.000) 3.916 1.526 ( 0.258 3.530 0.000) 3.540 1.662 ( -3.247 2.135 0.000) 3.886 1.695 ( 0.915 0.056 0.000) 0.916 1.773 ( -1.420 1.185 0.000) 1.850 1.830 ( -0.292 3.285 0.000) 3.298 1.849 ( -4.168 -0.971 0.000) 4.280 1.943 ( -0.184 5.351 0.000) 5.354 1.966 ( -6.937 3.650 0.000) 7.838 2.003 ( -5.108 1.602 0.000) 5.353 2.060 ( -4.939 0.812 0.000) 5.005 2.120 ( -2.799 1.186 0.000) 3.040 2.791 ( 0.220 -3.568 0.000) 3.574 2.898 ( -2.294 -3.086 0.000) 3.845 3.031 ( 0.870 9.565 0.000) 9.605 3.048 ( 0.940 -4.596 0.000) 4.691 3.202 ( 8.099 2.578 0.000) 8.500 3.455 ( 7.027 9.705 0.000) 11.982 3.695 ( -3.268 7.354 0.000) 8.047 3.776 ( -1.567 3.929 0.000) 4.230 4.046 ( -3.044 3.038 0.000) 4.301 4.068 ( -2.242 4.633 0.000) 5.147 4.311 ( 3.380 7.542 0.000) 8.265 4.452 ( 0.899 0.766 0.000) 1.181 4.477 ( -0.489 2.799 0.000) 2.841 4.592 ( 0.961 2.077 0.000) 2.289 4.612 ( -0.432 1.180 0.000) 1.257 4.674 ( -3.603 -1.757 0.000) 4.008 5.529 ( 2.083 -5.514 0.000) 5.895 5.588 ( -0.206 -2.391 0.000) 2.400 5.594 ( 0.435 -2.222 0.000) 2.264 5.655 ( -0.871 -5.113 0.000) 5.186 5.804 ( 4.776 -0.363 0.000) 4.789 5.830 ( 4.512 -2.411 0.000) 5.116 5.933 ( -0.902 2.393 0.000) 2.558 6.033 ( 1.465 0.539 0.000) 1.561 6.144 ( -0.591 -0.882 0.000) 1.062 6.176 ( -1.746 1.301 0.000) 2.178 6.184 ( 0.484 0.595 0.000) 0.767 6.297 ( -1.622 2.872 0.000) 3.298 6.309 ( 0.922 1.380 0.000) 1.659 6.383 ( -4.063 -2.099 0.000) 4.573 6.424 ( -0.775 1.807 0.000) 1.966 6.452 ( -2.502 -0.025 0.000) 2.502 ======================= Grid point 39 (24/70) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 4.183 0.790 0.000) 4.257 1.299 ( 1.520 2.251 0.000) 2.716 1.350 ( 1.453 3.821 0.000) 4.088 1.384 ( 0.637 -0.699 0.000) 0.946 1.502 ( 6.568 -2.001 0.000) 6.866 1.540 ( 1.126 1.175 0.000) 1.627 1.603 ( -0.889 0.819 0.000) 1.209 1.725 ( -3.826 2.396 0.000) 4.514 1.730 ( -6.381 -2.320 0.000) 6.790 1.748 ( 4.074 -0.954 0.000) 4.184 1.834 ( 0.175 2.183 0.000) 2.190 1.885 ( -6.070 -1.462 0.000) 6.243 1.891 ( -1.474 4.084 0.000) 4.341 1.945 ( -3.448 1.041 0.000) 3.602 1.955 ( -1.170 1.256 0.000) 1.716 2.061 ( -3.221 0.391 0.000) 3.245 2.798 ( 0.541 -3.871 0.000) 3.908 2.853 ( -2.182 -3.653 0.000) 4.255 3.052 ( 1.002 4.485 0.000) 4.595 3.062 ( 0.405 -2.635 0.000) 2.666 3.361 ( 7.771 7.228 0.000) 10.613 3.577 ( 5.295 8.781 0.000) 10.254 3.617 ( -4.774 9.049 0.000) 10.231 3.735 ( -2.737 5.543 0.000) 6.182 3.997 ( -1.580 1.868 0.000) 2.447 4.018 ( -2.332 1.978 0.000) 3.058 4.375 ( 2.801 6.424 0.000) 7.008 4.457 ( -1.513 3.293 0.000) 3.624 4.484 ( 2.346 0.757 0.000) 2.465 4.597 ( -1.933 -0.561 0.000) 2.013 4.608 ( 0.071 2.798 0.000) 2.799 4.616 ( -0.918 3.388 0.000) 3.510 5.567 ( 1.491 -5.740 0.000) 5.931 5.587 ( 0.021 -2.622 0.000) 2.622 5.605 ( 0.726 -2.150 0.000) 2.270 5.638 ( -0.828 -5.167 0.000) 5.233 5.883 ( 3.257 1.374 0.000) 3.535 5.924 ( -0.026 3.113 0.000) 3.114 5.933 ( 5.087 -0.603 0.000) 5.123 6.051 ( -0.241 0.274 0.000) 0.365 6.134 ( -0.011 -1.558 0.000) 1.558 6.152 ( -0.240 1.267 0.000) 1.290 6.207 ( 1.809 0.089 0.000) 1.811 6.261 ( -1.769 1.792 0.000) 2.518 6.280 ( -4.024 1.161 0.000) 4.188 6.325 ( -1.689 -2.723 0.000) 3.204 6.404 ( -1.715 0.496 0.000) 1.785 6.408 ( -0.789 1.480 0.000) 1.677 ======================= Grid point 40 (25/70) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -4.163 1.200 0.000) 4.333 1.265 ( 4.163 1.200 0.000) 4.333 1.376 ( -1.078 0.950 0.000) 1.437 1.376 ( 1.078 0.950 0.000) 1.437 1.572 ( -1.098 -0.817 0.000) 1.369 1.572 ( 1.098 -0.817 0.000) 1.369 1.642 ( -3.178 1.472 0.000) 3.502 1.642 ( 3.178 1.472 0.000) 3.502 1.719 ( -7.361 -1.995 0.000) 7.626 1.719 ( 7.361 -1.995 0.000) 7.626 1.842 ( -4.995 -1.183 0.000) 5.133 1.842 ( 4.995 -1.183 0.000) 5.133 1.871 ( -0.913 2.443 0.000) 2.608 1.871 ( 0.913 2.443 0.000) 2.608 1.995 ( -3.125 0.552 0.000) 3.173 1.995 ( 3.125 0.552 0.000) 3.173 2.816 ( -1.410 -3.821 0.000) 4.073 2.816 ( 1.410 -3.821 0.000) 4.073 3.064 ( -0.203 0.087 0.000) 0.221 3.064 ( 0.203 0.087 0.000) 0.221 3.504 ( -6.589 9.326 0.000) 11.419 3.504 ( 6.589 9.326 0.000) 11.419 3.668 ( -4.014 7.250 0.000) 8.287 3.668 ( 4.014 7.250 0.000) 8.287 3.988 ( -0.578 1.485 0.000) 1.593 3.988 ( 0.578 1.485 0.000) 1.593 4.421 ( -2.012 4.564 0.000) 4.988 4.421 ( 2.012 4.564 0.000) 4.988 4.540 ( -3.052 0.327 0.000) 3.070 4.540 ( 3.052 0.327 0.000) 3.070 4.612 ( -0.205 3.681 0.000) 3.687 4.612 ( 0.205 3.681 0.000) 3.687 5.585 ( -0.404 -3.950 0.000) 3.971 5.585 ( 0.404 -3.950 0.000) 3.971 5.622 ( -0.857 -3.970 0.000) 4.061 5.622 ( 0.857 -3.970 0.000) 4.061 5.922 ( -0.658 3.100 0.000) 3.169 5.922 ( 0.658 3.100 0.000) 3.169 6.015 ( -3.149 -0.005 0.000) 3.149 6.015 ( 3.149 -0.005 0.000) 3.149 6.151 ( -0.987 -1.014 0.000) 1.415 6.151 ( 0.987 -1.014 0.000) 1.415 6.224 ( -0.468 2.525 0.000) 2.568 6.224 ( 0.468 2.525 0.000) 2.568 6.272 ( -3.037 -2.347 0.000) 3.838 6.272 ( 3.037 -2.347 0.000) 3.838 6.395 ( -0.412 1.030 0.000) 1.109 6.395 ( 0.412 1.030 0.000) 1.109 ======================= Grid point 45 (26/70) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 5.998 0.000) 5.998 1.231 ( 0.000 10.443 0.000) 10.443 1.296 ( 0.000 -3.157 0.000) 3.157 1.336 ( 0.000 3.959 0.000) 3.959 1.362 ( 0.000 4.815 0.000) 4.815 1.586 ( 0.000 -1.634 0.000) 1.634 1.743 ( 0.000 0.232 0.000) 0.232 1.758 ( 0.000 -6.161 0.000) 6.161 1.765 ( 0.000 3.192 0.000) 3.192 1.877 ( 0.000 -5.887 0.000) 5.887 2.001 ( 0.000 7.407 0.000) 7.407 2.070 ( 0.000 5.169 0.000) 5.169 2.113 ( 0.000 1.430 0.000) 1.430 2.209 ( 0.000 0.014 0.000) 0.014 2.237 ( 0.000 1.689 0.000) 1.689 2.259 ( 0.000 0.218 0.000) 0.218 2.684 ( 0.000 -5.392 0.000) 5.392 2.860 ( 0.000 -6.938 0.000) 6.938 2.890 ( 0.000 -4.709 0.000) 4.709 2.898 ( 0.000 -3.406 0.000) 3.406 3.359 ( 0.000 14.559 0.000) 14.559 3.427 ( 0.000 10.750 0.000) 10.750 3.851 ( 0.000 7.439 0.000) 7.439 3.965 ( 0.000 7.745 0.000) 7.745 4.263 ( 0.000 6.366 0.000) 6.366 4.267 ( 0.000 8.782 0.000) 8.782 4.401 ( 0.000 -3.888 0.000) 3.888 4.408 ( 0.000 8.543 0.000) 8.543 4.522 ( 0.000 1.717 0.000) 1.717 4.594 ( 0.000 0.447 0.000) 0.447 4.601 ( 0.000 -0.808 0.000) 0.808 4.680 ( 0.000 -4.033 0.000) 4.033 5.411 ( 0.000 -1.831 0.000) 1.831 5.527 ( 0.000 -3.352 0.000) 3.352 5.551 ( 0.000 -3.409 0.000) 3.409 5.592 ( 0.000 -4.453 0.000) 4.453 5.647 ( 0.000 -1.852 0.000) 1.852 5.657 ( 0.000 -1.417 0.000) 1.417 5.986 ( 0.000 0.765 0.000) 0.765 6.000 ( 0.000 0.130 0.000) 0.130 6.175 ( 0.000 1.232 0.000) 1.232 6.205 ( 0.000 1.084 0.000) 1.084 6.277 ( 0.000 1.805 0.000) 1.805 6.278 ( 0.000 1.194 0.000) 1.194 6.391 ( 0.000 2.796 0.000) 2.796 6.468 ( 0.000 0.633 0.000) 0.633 6.474 ( 0.000 0.209 0.000) 0.209 6.495 ( 0.000 -0.164 0.000) 0.164 ======================= Grid point 46 (27/70) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.889 5.628 0.000) 5.698 1.252 ( 2.259 9.119 0.000) 9.395 1.309 ( 1.221 -2.819 0.000) 3.072 1.363 ( 0.283 3.891 0.000) 3.901 1.376 ( 3.015 4.170 0.000) 5.146 1.571 ( -1.250 -1.516 0.000) 1.965 1.717 ( -1.734 0.762 0.000) 1.894 1.761 ( 0.136 -5.544 0.000) 5.545 1.766 ( -0.771 2.906 0.000) 3.006 1.854 ( -2.294 -5.685 0.000) 6.131 1.943 ( -4.246 5.542 0.000) 6.982 2.045 ( -3.462 1.814 0.000) 3.909 2.114 ( -0.286 3.579 0.000) 3.590 2.153 ( -6.096 -0.215 0.000) 6.100 2.179 ( -5.770 -1.187 0.000) 5.891 2.192 ( -4.439 1.638 0.000) 4.731 2.696 ( 1.168 -3.962 0.000) 4.131 2.874 ( -1.781 -3.563 0.000) 3.984 2.909 ( 3.585 -7.432 0.000) 8.252 2.914 ( 1.574 -4.577 0.000) 4.840 3.376 ( 3.005 15.809 0.000) 16.092 3.508 ( 6.408 9.628 0.000) 11.566 3.854 ( 0.297 7.929 0.000) 7.935 3.951 ( -1.270 8.317 0.000) 8.413 4.224 ( -3.572 4.290 0.000) 5.583 4.228 ( -3.639 7.970 0.000) 8.762 4.409 ( 0.745 -3.435 0.000) 3.515 4.425 ( 1.687 8.641 0.000) 8.805 4.526 ( 0.193 1.902 0.000) 1.912 4.592 ( -0.109 -0.760 0.000) 0.768 4.612 ( 0.997 -0.074 0.000) 1.000 4.674 ( -0.535 -2.572 0.000) 2.627 5.424 ( 1.245 -1.799 0.000) 2.188 5.533 ( 0.626 -3.044 0.000) 3.107 5.549 ( -0.172 -2.563 0.000) 2.569 5.583 ( -0.831 -4.461 0.000) 4.538 5.685 ( 4.219 -0.977 0.000) 4.331 5.700 ( 3.579 -2.187 0.000) 4.194 5.980 ( -0.453 1.110 0.000) 1.199 6.011 ( 1.095 0.089 0.000) 1.098 6.162 ( -1.115 0.983 0.000) 1.486 6.202 ( -0.426 0.691 0.000) 0.812 6.248 ( -1.793 1.925 0.000) 2.630 6.297 ( 0.742 0.414 0.000) 0.850 6.382 ( -0.917 2.863 0.000) 3.006 6.446 ( -2.531 0.472 0.000) 2.575 6.463 ( -0.508 0.640 0.000) 0.817 6.485 ( -1.137 -0.247 0.000) 1.164 ======================= Grid point 47 (28/70) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 1.412 5.010 0.000) 5.205 1.317 ( 3.890 6.625 0.000) 7.683 1.337 ( 1.494 -1.921 0.000) 2.434 1.385 ( 2.255 1.129 0.000) 2.522 1.417 ( 0.658 3.914 0.000) 3.969 1.555 ( -0.126 -0.823 0.000) 0.832 1.690 ( -1.347 1.062 0.000) 1.716 1.726 ( -2.496 2.757 0.000) 3.719 1.757 ( -0.567 -3.426 0.000) 3.472 1.784 ( -4.850 -4.967 0.000) 6.942 1.870 ( -2.629 1.352 0.000) 2.956 1.954 ( -5.474 -1.250 0.000) 5.615 2.008 ( -6.493 0.480 0.000) 6.511 2.067 ( -5.197 1.391 0.000) 5.380 2.079 ( -5.736 2.670 0.000) 6.327 2.084 ( -4.157 -4.214 0.000) 5.919 2.721 ( 1.127 -2.333 0.000) 2.591 2.831 ( -2.308 -3.000 0.000) 3.786 2.946 ( 1.456 -5.140 0.000) 5.342 2.964 ( 1.796 -7.415 0.000) 7.630 3.479 ( 6.832 15.871 0.000) 17.279 3.641 ( 6.532 8.749 0.000) 10.918 3.857 ( -0.281 9.192 0.000) 9.197 3.920 ( -1.819 8.953 0.000) 9.136 4.140 ( -4.392 2.869 0.000) 5.246 4.143 ( -4.478 6.666 0.000) 8.030 4.423 ( 0.553 -3.258 0.000) 3.305 4.468 ( 2.453 7.282 0.000) 7.684 4.518 ( -1.117 0.561 0.000) 1.250 4.590 ( -0.207 -1.720 0.000) 1.733 4.635 ( 1.229 1.128 0.000) 1.668 4.667 ( -0.066 0.331 0.000) 0.338 5.455 ( 1.797 -1.798 0.000) 2.542 5.545 ( -0.302 -2.232 0.000) 2.253 5.550 ( 0.956 -2.405 0.000) 2.588 5.569 ( -0.394 -3.410 0.000) 3.433 5.789 ( 5.330 -1.097 0.000) 5.442 5.798 ( 6.610 -0.965 0.000) 6.680 5.972 ( -0.211 1.722 0.000) 1.735 6.039 ( 1.449 -0.085 0.000) 1.451 6.136 ( -1.461 0.286 0.000) 1.489 6.190 ( -0.531 -0.184 0.000) 0.562 6.210 ( -1.892 2.011 0.000) 2.761 6.303 ( -0.440 -1.308 0.000) 1.380 6.356 ( -1.686 3.043 0.000) 3.479 6.383 ( -3.551 1.357 0.000) 3.801 6.448 ( -0.954 0.555 0.000) 1.104 6.449 ( -2.320 -0.316 0.000) 2.341 ======================= Grid point 48 (29/70) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 3.981 4.395 0.000) 5.930 1.361 ( 0.501 1.197 0.000) 1.298 1.379 ( 1.568 3.275 0.000) 3.631 1.413 ( -0.536 2.714 0.000) 2.766 1.458 ( 4.945 -1.968 0.000) 5.323 1.549 ( -0.812 -0.032 0.000) 0.812 1.645 ( -1.164 2.555 0.000) 2.807 1.677 ( -4.525 -2.661 0.000) 5.249 1.734 ( 2.663 -0.220 0.000) 2.673 1.744 ( -1.180 -1.571 0.000) 1.965 1.820 ( -7.647 -3.109 0.000) 8.255 1.842 ( -0.632 -1.367 0.000) 1.506 1.920 ( -2.803 -0.695 0.000) 2.888 1.943 ( -6.286 0.542 0.000) 6.309 1.983 ( -3.426 -0.110 0.000) 3.428 2.011 ( -3.231 -4.842 0.000) 5.821 2.739 ( 0.802 -1.742 0.000) 1.918 2.789 ( -1.902 -2.344 0.000) 3.018 2.968 ( 0.750 -5.857 0.000) 5.905 2.982 ( 0.188 -7.033 0.000) 7.035 3.622 ( 7.116 14.589 0.000) 16.232 3.753 ( 4.634 8.605 0.000) 9.774 3.829 ( -2.771 11.310 0.000) 11.644 3.881 ( -2.243 8.521 0.000) 8.811 4.069 ( -2.469 3.238 0.000) 4.072 4.070 ( -2.545 5.449 0.000) 6.014 4.433 ( 0.604 -3.069 0.000) 3.127 4.486 ( -1.884 -1.648 0.000) 2.504 4.516 ( 2.320 4.966 0.000) 5.481 4.580 ( -0.834 0.267 0.000) 0.875 4.658 ( 0.980 1.748 0.000) 2.003 4.671 ( 0.284 1.442 0.000) 1.470 5.489 ( 1.556 -1.932 0.000) 2.481 5.534 ( -0.773 -2.468 0.000) 2.586 5.567 ( 0.636 -1.994 0.000) 2.093 5.569 ( 0.234 -2.312 0.000) 2.324 5.899 ( 5.403 0.550 0.000) 5.431 5.929 ( 6.101 -0.148 0.000) 6.103 5.974 ( 0.345 2.121 0.000) 2.149 6.055 ( -0.229 -0.096 0.000) 0.248 6.109 ( -0.916 -0.490 0.000) 1.039 6.178 ( -1.603 1.244 0.000) 2.029 6.191 ( 0.873 -1.506 0.000) 1.740 6.263 ( -3.009 -1.681 0.000) 3.447 6.317 ( -2.078 3.336 0.000) 3.930 6.325 ( -2.535 1.520 0.000) 2.955 6.409 ( -1.153 -0.085 0.000) 1.156 6.427 ( -1.106 0.316 0.000) 1.150 ======================= Grid point 49 (30/70) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -4.558 3.905 0.000) 6.002 1.313 ( 4.558 3.905 0.000) 6.002 1.402 ( -0.799 1.984 0.000) 2.139 1.402 ( 0.799 1.984 0.000) 2.139 1.532 ( -1.205 -2.298 0.000) 2.595 1.532 ( 1.205 -2.298 0.000) 2.595 1.668 ( -5.493 -3.040 0.000) 6.278 1.668 ( 5.493 -3.040 0.000) 6.278 1.688 ( -3.967 2.378 0.000) 4.625 1.688 ( 3.967 2.378 0.000) 4.625 1.814 ( -4.777 -1.623 0.000) 5.045 1.814 ( 4.777 -1.623 0.000) 5.045 1.876 ( -1.579 -1.183 0.000) 1.973 1.876 ( 1.579 -1.183 0.000) 1.973 1.964 ( -1.156 -3.449 0.000) 3.638 1.964 ( 1.156 -3.449 0.000) 3.638 2.758 ( -1.224 -1.862 0.000) 2.228 2.758 ( 1.224 -1.862 0.000) 2.228 2.979 ( -0.408 -6.557 0.000) 6.569 2.979 ( 0.408 -6.557 0.000) 6.569 3.748 ( -5.389 13.074 0.000) 14.141 3.748 ( 5.389 13.074 0.000) 14.141 3.828 ( -3.139 8.480 0.000) 9.042 3.828 ( 3.139 8.480 0.000) 9.042 4.046 ( -0.010 4.269 0.000) 4.269 4.046 ( 0.010 4.269 0.000) 4.269 4.452 ( -1.385 -2.661 0.000) 3.000 4.452 ( 1.385 -2.661 0.000) 3.000 4.556 ( -1.620 2.618 0.000) 3.079 4.556 ( 1.620 2.618 0.000) 3.079 4.671 ( -0.329 1.727 0.000) 1.758 4.671 ( 0.329 1.727 0.000) 1.758 5.515 ( -1.101 -2.212 0.000) 2.471 5.515 ( 1.101 -2.212 0.000) 2.471 5.573 ( -0.038 -1.983 0.000) 1.984 5.573 ( 0.038 -1.983 0.000) 1.984 5.972 ( -1.341 2.141 0.000) 2.527 5.972 ( 1.341 2.141 0.000) 2.527 6.022 ( -3.138 0.415 0.000) 3.165 6.022 ( 3.138 0.415 0.000) 3.165 6.125 ( -2.830 -0.952 0.000) 2.985 6.125 ( 2.830 -0.952 0.000) 2.985 6.224 ( -1.818 -2.464 0.000) 3.062 6.224 ( 1.818 -2.464 0.000) 3.062 6.288 ( -0.038 3.393 0.000) 3.393 6.288 ( 0.038 3.393 0.000) 3.393 6.408 ( -0.689 0.084 0.000) 0.694 6.408 ( 0.689 0.084 0.000) 0.694 ======================= Grid point 54 (31/70) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 1.992 0.000) 1.992 1.324 ( 0.000 8.309 0.000) 8.309 1.334 ( 0.000 -1.212 0.000) 1.212 1.428 ( 0.000 4.812 0.000) 4.812 1.498 ( 0.000 -5.552 0.000) 5.552 1.510 ( 0.000 11.274 0.000) 11.274 1.601 ( 0.000 -9.078 0.000) 9.078 1.721 ( 0.000 -9.842 0.000) 9.842 1.761 ( 0.000 1.750 0.000) 1.750 1.792 ( 0.000 -0.542 0.000) 0.542 2.099 ( 0.000 2.692 0.000) 2.692 2.117 ( 0.000 0.499 0.000) 0.499 2.183 ( 0.000 4.169 0.000) 4.169 2.211 ( 0.000 0.765 0.000) 0.765 2.238 ( 0.000 -1.385 0.000) 1.385 2.240 ( 0.000 -1.748 0.000) 1.748 2.644 ( 0.000 1.548 0.000) 1.548 2.727 ( 0.000 -6.269 0.000) 6.269 2.839 ( 0.000 -0.877 0.000) 0.877 2.847 ( 0.000 -1.593 0.000) 1.593 3.566 ( 0.000 6.137 0.000) 6.137 3.583 ( 0.000 4.255 0.000) 4.255 4.011 ( 0.000 7.569 0.000) 7.569 4.075 ( 0.000 2.167 0.000) 2.167 4.308 ( 0.000 -0.622 0.000) 0.622 4.318 ( 0.000 -3.197 0.000) 3.197 4.443 ( 0.000 8.626 0.000) 8.626 4.542 ( 0.000 0.334 0.000) 0.334 4.550 ( 0.000 5.336 0.000) 5.336 4.580 ( 0.000 -1.442 0.000) 1.442 4.595 ( 0.000 -4.934 0.000) 4.934 4.601 ( 0.000 -0.233 0.000) 0.233 5.410 ( 0.000 1.583 0.000) 1.583 5.460 ( 0.000 -3.292 0.000) 3.292 5.501 ( 0.000 -1.399 0.000) 1.399 5.512 ( 0.000 -2.717 0.000) 2.717 5.633 ( 0.000 -0.147 0.000) 0.147 5.638 ( 0.000 -0.617 0.000) 0.617 5.998 ( 0.000 0.431 0.000) 0.431 6.002 ( 0.000 0.011 0.000) 0.011 6.200 ( 0.000 1.205 0.000) 1.205 6.215 ( 0.000 -0.162 0.000) 0.162 6.297 ( 0.000 0.618 0.000) 0.618 6.299 ( 0.000 0.470 0.000) 0.470 6.438 ( 0.000 2.004 0.000) 2.004 6.466 ( 0.000 -0.818 0.000) 0.818 6.482 ( 0.000 0.562 0.000) 0.562 6.491 ( 0.000 -0.294 0.000) 0.294 ======================= Grid point 55 (32/70) ======================= q-point: ( 0.12 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 0.980 1.581 0.000) 1.860 1.308 ( -0.950 8.724 0.000) 8.776 1.338 ( 0.441 -1.334 0.000) 1.405 1.466 ( 3.029 2.014 0.000) 3.638 1.481 ( -1.347 -3.534 0.000) 3.782 1.502 ( -0.630 10.680 0.000) 10.699 1.616 ( 1.359 -8.372 0.000) 8.482 1.703 ( -1.748 -9.464 0.000) 9.624 1.748 ( -1.045 2.477 0.000) 2.689 1.790 ( -0.476 -0.898 0.000) 1.016 2.027 ( -5.965 2.876 0.000) 6.622 2.056 ( -5.480 -0.315 0.000) 5.489 2.137 ( -6.460 -0.231 0.000) 6.464 2.153 ( -7.388 -1.431 0.000) 7.525 2.178 ( -1.812 2.520 0.000) 3.104 2.206 ( -3.369 -0.239 0.000) 3.377 2.678 ( 2.669 2.302 0.000) 3.525 2.770 ( 3.244 -6.525 0.000) 7.287 2.832 ( -0.883 -0.437 0.000) 0.985 2.851 ( 0.520 -2.128 0.000) 2.190 3.605 ( 4.069 7.132 0.000) 8.212 3.641 ( 5.114 3.172 0.000) 6.018 4.016 ( 0.397 7.279 0.000) 7.290 4.072 ( -0.432 2.617 0.000) 2.653 4.264 ( -3.213 1.225 0.000) 3.439 4.325 ( -0.019 -4.668 0.000) 4.668 4.389 ( -4.526 7.918 0.000) 9.120 4.515 ( -3.205 -4.624 0.000) 5.626 4.563 ( 1.101 5.062 0.000) 5.181 4.578 ( 1.350 1.677 0.000) 2.152 4.614 ( 1.186 -0.520 0.000) 1.295 4.627 ( 1.565 -2.689 0.000) 3.111 5.424 ( 1.338 1.607 0.000) 2.092 5.473 ( 1.154 -3.058 0.000) 3.269 5.507 ( 0.422 -1.243 0.000) 1.312 5.515 ( 0.267 -2.124 0.000) 2.140 5.672 ( 3.914 -0.344 0.000) 3.929 5.674 ( 3.688 -0.655 0.000) 3.745 5.999 ( 0.117 0.792 0.000) 0.800 6.010 ( 0.732 -0.319 0.000) 0.798 6.186 ( -1.365 1.248 0.000) 1.849 6.204 ( -1.072 -0.484 0.000) 1.176 6.279 ( -1.367 1.291 0.000) 1.880 6.296 ( -0.540 -0.453 0.000) 0.705 6.431 ( -0.720 2.127 0.000) 2.245 6.460 ( -0.557 -0.871 0.000) 1.034 6.462 ( -1.928 0.948 0.000) 2.148 6.478 ( -1.421 -0.589 0.000) 1.538 ======================= Grid point 56 (33/70) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.709 8.402 0.000) 8.431 1.325 ( 2.066 0.997 0.000) 2.294 1.358 ( 1.809 -1.549 0.000) 2.382 1.450 ( -1.320 -4.312 0.000) 4.510 1.493 ( -0.074 8.578 0.000) 8.578 1.532 ( 2.957 2.876 0.000) 4.125 1.645 ( 1.301 -7.020 0.000) 7.140 1.656 ( -2.925 -7.672 0.000) 8.210 1.729 ( -0.834 2.742 0.000) 2.866 1.765 ( -2.021 -0.037 0.000) 2.022 1.897 ( -6.429 1.501 0.000) 6.601 1.927 ( -7.101 -1.515 0.000) 7.261 1.998 ( -6.954 -0.947 0.000) 7.018 2.005 ( -6.340 -2.525 0.000) 6.824 2.093 ( -6.277 1.534 0.000) 6.462 2.110 ( -6.284 0.125 0.000) 6.285 2.725 ( 1.772 2.938 0.000) 3.431 2.810 ( -1.269 1.036 0.000) 1.638 2.824 ( 1.874 -6.701 0.000) 6.958 2.860 ( 0.244 -3.720 0.000) 3.728 3.713 ( 6.376 7.510 0.000) 9.851 3.759 ( 6.290 2.523 0.000) 6.777 4.018 ( -0.431 6.131 0.000) 6.147 4.055 ( -1.305 3.161 0.000) 3.419 4.200 ( -2.866 4.615 0.000) 5.433 4.291 ( -4.933 8.260 0.000) 9.621 4.322 ( -0.118 -6.584 0.000) 6.585 4.445 ( -3.590 -7.010 0.000) 7.876 4.587 ( 1.219 4.552 0.000) 4.712 4.603 ( 1.012 2.445 0.000) 2.646 4.640 ( 1.285 -1.012 0.000) 1.636 4.651 ( 0.926 -1.980 0.000) 2.186 5.457 ( 1.770 1.592 0.000) 2.381 5.501 ( 1.507 -2.592 0.000) 2.998 5.512 ( 0.050 -0.666 0.000) 0.668 5.523 ( 0.439 -1.586 0.000) 1.646 5.776 ( 6.349 -0.150 0.000) 6.351 5.782 ( 6.799 -0.678 0.000) 6.833 6.003 ( 0.328 1.469 0.000) 1.505 6.028 ( 0.992 -1.001 0.000) 1.410 6.152 ( -1.856 1.239 0.000) 2.231 6.177 ( -1.466 -1.120 0.000) 1.845 6.247 ( -1.841 1.753 0.000) 2.542 6.277 ( -1.521 -1.378 0.000) 2.052 6.410 ( -1.394 2.393 0.000) 2.769 6.413 ( -2.845 1.530 0.000) 3.231 6.437 ( -2.448 -0.966 0.000) 2.631 6.444 ( -1.137 -1.028 0.000) 1.533 ======================= Grid point 57 (34/70) ======================= q-point: ( 0.38 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 2.849 6.842 0.000) 7.411 1.377 ( 2.982 1.518 0.000) 3.346 1.413 ( 3.452 -1.814 0.000) 3.899 1.436 ( 0.048 -1.706 0.000) 1.707 1.493 ( -0.432 5.782 0.000) 5.798 1.560 ( -0.724 2.443 0.000) 2.548 1.597 ( -2.506 -4.608 0.000) 5.245 1.653 ( -1.098 -6.107 0.000) 6.204 1.711 ( -0.890 2.777 0.000) 2.917 1.737 ( 0.491 0.135 0.000) 0.509 1.792 ( -5.252 -0.378 0.000) 5.265 1.805 ( -2.849 -1.804 0.000) 3.372 1.890 ( -3.727 -1.432 0.000) 3.992 1.913 ( -3.022 -4.113 0.000) 5.104 1.958 ( -6.961 0.776 0.000) 7.004 1.972 ( -6.566 -0.670 0.000) 6.601 2.748 ( 0.774 2.968 0.000) 3.067 2.784 ( -1.261 2.110 0.000) 2.458 2.845 ( 0.529 -6.551 0.000) 6.573 2.859 ( -0.299 -5.091 0.000) 5.100 3.837 ( 5.816 6.730 0.000) 8.895 3.874 ( 5.098 2.837 0.000) 5.834 3.993 ( -2.129 5.021 0.000) 5.454 4.018 ( -2.417 3.223 0.000) 4.029 4.162 ( -0.883 7.550 0.000) 7.602 4.207 ( -3.300 8.684 0.000) 9.290 4.324 ( 0.349 -7.619 0.000) 7.627 4.381 ( -2.739 -8.185 0.000) 8.631 4.608 ( 0.861 3.942 0.000) 4.035 4.617 ( 0.407 2.758 0.000) 2.788 4.661 ( 0.794 -1.409 0.000) 1.617 4.665 ( 0.509 -1.760 0.000) 1.832 5.488 ( 1.243 1.369 0.000) 1.849 5.511 ( -0.141 0.129 0.000) 0.191 5.526 ( 0.898 -2.211 0.000) 2.386 5.531 ( 0.355 -1.657 0.000) 1.695 5.910 ( 6.717 0.594 0.000) 6.743 5.922 ( 6.777 -0.553 0.000) 6.800 6.012 ( 0.473 1.814 0.000) 1.875 6.042 ( 0.262 -1.215 0.000) 1.243 6.119 ( -1.227 1.364 0.000) 1.835 6.155 ( -0.511 -2.075 0.000) 2.137 6.202 ( -3.120 1.362 0.000) 3.404 6.231 ( -3.036 -1.601 0.000) 3.432 6.362 ( -1.857 2.104 0.000) 2.806 6.378 ( -1.689 2.741 0.000) 3.219 6.397 ( -1.186 -1.263 0.000) 1.733 6.418 ( -1.373 -1.290 0.000) 1.884 ======================= Grid point 58 (35/70) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -2.167 4.202 0.000) 4.728 1.401 ( 2.167 4.202 0.000) 4.728 1.443 ( -0.199 0.735 0.000) 0.761 1.443 ( 0.199 0.735 0.000) 0.761 1.513 ( -3.031 1.752 0.000) 3.501 1.513 ( 3.031 1.752 0.000) 3.501 1.594 ( -2.980 -4.698 0.000) 5.564 1.594 ( 2.980 -4.698 0.000) 5.564 1.727 ( -2.114 1.953 0.000) 2.878 1.727 ( 2.114 1.953 0.000) 2.878 1.773 ( -1.950 -2.543 0.000) 3.205 1.773 ( 1.950 -2.543 0.000) 3.205 1.857 ( -1.451 -0.004 0.000) 1.451 1.857 ( 1.451 -0.004 0.000) 1.451 1.891 ( -1.256 -3.270 0.000) 3.503 1.891 ( 1.256 -3.270 0.000) 3.503 2.763 ( -0.875 2.674 0.000) 2.814 2.763 ( 0.875 2.674 0.000) 2.814 2.852 ( -0.317 -6.033 0.000) 6.041 2.852 ( 0.317 -6.033 0.000) 6.041 3.934 ( -3.883 5.442 0.000) 6.685 3.934 ( 3.883 5.442 0.000) 6.685 3.959 ( -3.597 3.325 0.000) 4.898 3.959 ( 3.597 3.325 0.000) 4.898 4.164 ( -1.077 8.551 0.000) 8.619 4.164 ( 1.077 8.551 0.000) 8.618 4.340 ( -1.404 -8.217 0.000) 8.336 4.340 ( 1.404 -8.217 0.000) 8.336 4.619 ( -0.239 3.290 0.000) 3.299 4.619 ( 0.239 3.290 0.000) 3.299 4.670 ( -0.074 -1.656 0.000) 1.658 4.670 ( 0.074 -1.656 0.000) 1.658 5.505 ( -0.519 0.850 0.000) 0.996 5.505 ( 0.519 0.850 0.000) 0.996 5.535 ( -0.054 -1.915 0.000) 1.915 5.535 ( 0.054 -1.915 0.000) 1.915 6.006 ( -2.014 1.341 0.000) 2.419 6.006 ( 2.014 1.341 0.000) 2.419 6.023 ( -2.857 -0.370 0.000) 2.881 6.023 ( 2.857 -0.370 0.000) 2.881 6.129 ( -2.953 1.366 0.000) 3.254 6.129 ( 2.953 1.366 0.000) 3.254 6.171 ( -2.411 -2.755 0.000) 3.661 6.171 ( 2.411 -2.755 0.000) 3.661 6.351 ( -0.698 2.922 0.000) 3.004 6.351 ( 0.698 2.922 0.000) 3.004 6.395 ( -0.772 -1.484 0.000) 1.672 6.395 ( 0.772 -1.484 0.000) 1.672 ======================= Grid point 117 (36/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 0.000 0.000 11.960) 11.960 0.430 ( 0.000 0.000 17.887) 17.887 0.559 ( 0.000 0.000 -3.936) 3.936 0.703 ( 0.000 0.000 0.679) 0.679 0.728 ( 0.000 0.000 -1.308) 1.308 0.760 ( 0.000 0.000 9.351) 9.351 0.844 ( 0.000 0.000 8.549) 8.549 1.193 ( 0.000 0.000 11.553) 11.553 1.387 ( 0.000 0.000 -17.699) 17.699 1.456 ( 0.000 0.000 13.418) 13.418 1.493 ( 0.000 0.000 -11.947) 11.947 1.573 ( 0.000 0.000 6.616) 6.616 1.721 ( 0.000 0.000 -5.035) 5.035 1.733 ( 0.000 0.000 -7.394) 7.394 1.734 ( 0.000 0.000 4.350) 4.350 1.870 ( 0.000 0.000 -7.725) 7.725 2.512 ( 0.000 0.000 -0.564) 0.564 2.523 ( 0.000 0.000 -2.383) 2.383 3.005 ( 0.000 0.000 0.209) 0.209 3.103 ( 0.000 0.000 -7.073) 7.073 3.417 ( 0.000 0.000 7.442) 7.442 3.446 ( 0.000 0.000 3.839) 3.839 3.615 ( 0.000 0.000 -0.180) 0.180 3.623 ( 0.000 0.000 -0.539) 0.539 4.083 ( 0.000 0.000 3.547) 3.547 4.186 ( 0.000 0.000 -4.397) 4.397 4.234 ( 0.000 0.000 8.604) 8.604 4.268 ( 0.000 0.000 1.386) 1.386 4.338 ( 0.000 0.000 -3.965) 3.965 4.374 ( 0.000 0.000 4.478) 4.478 4.435 ( 0.000 0.000 -7.610) 7.610 4.461 ( 0.000 0.000 -2.476) 2.476 5.712 ( 0.000 0.000 0.405) 0.405 5.721 ( 0.000 0.000 -0.316) 0.316 5.750 ( 0.000 0.000 0.103) 0.103 5.755 ( 0.000 0.000 -0.263) 0.263 5.942 ( 0.000 0.000 0.336) 0.336 5.952 ( 0.000 0.000 -0.488) 0.488 6.014 ( 0.000 0.000 0.110) 0.110 6.015 ( 0.000 0.000 0.062) 0.062 6.100 ( 0.000 0.000 0.499) 0.499 6.126 ( 0.000 0.000 -1.567) 1.567 6.165 ( 0.000 0.000 0.609) 0.609 6.172 ( 0.000 0.000 0.025) 0.025 6.281 ( 0.000 0.000 3.266) 3.266 6.360 ( 0.000 0.000 -3.093) 3.093 6.631 ( 0.000 0.000 0.672) 0.672 6.644 ( 0.000 0.000 -0.404) 0.404 ======================= Grid point 118 (37/70) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 8.943 0.000 8.457) 12.309 0.621 ( 5.644 0.000 -3.109) 6.444 0.630 ( 13.042 0.000 13.520) 18.786 0.736 ( 3.140 0.000 0.329) 3.157 0.751 ( 2.210 0.000 -0.817) 2.356 0.889 ( 9.954 0.000 -7.923) 12.722 1.003 ( 17.576 0.000 18.593) 25.585 1.227 ( 3.187 0.000 10.927) 11.382 1.419 ( 1.773 0.000 -8.602) 8.783 1.488 ( 4.105 0.000 5.286) 6.693 1.506 ( 1.139 0.000 -9.809) 9.875 1.589 ( 1.579 0.000 4.959) 5.205 1.638 ( -5.459 0.000 -0.943) 5.539 1.730 ( 0.830 0.000 -5.022) 5.090 1.757 ( -0.328 0.000 0.729) 0.800 1.886 ( 0.938 0.000 -7.159) 7.220 2.411 ( -8.434 0.000 0.597) 8.455 2.497 ( -1.735 0.000 -7.971) 8.158 3.038 ( 2.668 0.000 0.273) 2.682 3.110 ( 0.284 0.000 -4.950) 4.958 3.391 ( -2.989 0.000 7.814) 8.366 3.446 ( 1.563 0.000 3.294) 3.646 3.589 ( -0.488 0.000 6.032) 6.052 3.673 ( 3.713 0.000 -2.191) 4.311 4.078 ( -0.539 0.000 3.741) 3.780 4.178 ( -0.932 0.000 -2.396) 2.571 4.228 ( -0.478 0.000 6.285) 6.303 4.251 ( -1.461 0.000 1.398) 2.022 4.308 ( -1.172 0.000 -2.009) 2.326 4.394 ( 0.002 0.000 1.741) 1.741 4.419 ( -1.622 0.000 -7.475) 7.649 4.449 ( -0.468 0.000 -2.292) 2.339 5.707 ( -0.523 0.000 0.373) 0.643 5.715 ( -0.604 0.000 -0.282) 0.666 5.766 ( 1.440 0.000 0.767) 1.632 5.804 ( 3.130 0.000 -2.984) 4.324 5.952 ( 1.001 0.000 0.418) 1.085 5.956 ( 0.523 0.000 0.413) 0.666 6.017 ( 0.277 0.000 0.109) 0.298 6.018 ( 0.288 0.000 0.054) 0.293 6.122 ( 1.079 0.000 -0.885) 1.395 6.128 ( 0.130 0.000 -1.063) 1.071 6.159 ( -0.432 0.000 0.781) 0.892 6.180 ( 0.686 0.000 -1.294) 1.464 6.302 ( 1.502 0.000 2.574) 2.981 6.363 ( 0.435 0.000 -2.030) 2.076 6.605 ( -2.248 0.000 1.380) 2.638 6.637 ( -0.820 0.000 -1.196) 1.450 ======================= Grid point 119 (38/70) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 9.336 0.000 4.096) 10.195 0.748 ( 6.347 0.000 -1.550) 6.533 0.807 ( 3.258 0.000 0.035) 3.258 0.814 ( 4.233 0.000 -0.417) 4.253 0.864 ( 11.030 0.000 13.257) 17.245 1.095 ( 10.768 0.000 -5.885) 12.271 1.309 ( 4.814 0.000 9.513) 10.662 1.404 ( 16.202 0.000 1.212) 16.247 1.422 ( -1.087 0.000 -1.321) 1.711 1.522 ( -2.605 0.000 4.094) 4.852 1.527 ( 0.727 0.000 -3.898) 3.965 1.626 ( 5.335 0.000 -3.195) 6.219 1.633 ( 2.813 0.000 0.386) 2.839 1.749 ( 0.853 0.000 -4.994) 5.066 1.762 ( 2.360 0.000 4.930) 5.465 1.872 ( -2.747 0.000 -2.532) 3.736 2.253 ( -5.292 0.000 4.944) 7.242 2.512 ( 4.276 0.000 -17.090) 17.617 3.077 ( 0.116 0.000 -1.028) 1.034 3.106 ( -0.357 0.000 -2.236) 2.264 3.360 ( 0.402 0.000 10.617) 10.625 3.488 ( 2.513 0.000 -0.376) 2.541 3.600 ( 0.316 0.000 6.141) 6.149 3.706 ( -1.168 0.000 -2.830) 3.062 4.066 ( -0.545 0.000 4.233) 4.268 4.149 ( -1.905 0.000 2.180) 2.895 4.222 ( 0.022 0.000 0.814) 0.815 4.226 ( -0.551 0.000 2.411) 2.473 4.304 ( 0.877 0.000 -3.236) 3.353 4.374 ( -2.715 0.000 -7.049) 7.553 4.375 ( -1.557 0.000 2.576) 3.010 4.446 ( -0.216 0.000 -3.055) 3.062 5.694 ( -0.707 0.000 0.291) 0.764 5.700 ( -0.841 0.000 -0.193) 0.863 5.799 ( 1.778 0.000 1.416) 2.273 5.852 ( 1.688 0.000 -3.134) 3.560 5.970 ( 0.812 0.000 1.033) 1.314 5.977 ( 1.251 0.000 0.241) 1.274 6.024 ( 0.373 0.000 0.100) 0.386 6.025 ( 0.370 0.000 0.041) 0.372 6.126 ( -0.106 0.000 0.104) 0.149 6.139 ( 0.890 0.000 -0.732) 1.152 6.151 ( -0.269 0.000 1.153) 1.184 6.195 ( 0.719 0.000 -2.505) 2.606 6.319 ( 0.235 0.000 2.653) 2.664 6.380 ( 1.056 0.000 -2.334) 2.562 6.553 ( -2.731 0.000 2.671) 3.820 6.612 ( -1.631 0.000 -2.153) 2.701 ======================= Grid point 120 (39/70) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 5.214 0.000 1.212) 5.353 0.851 ( 4.145 0.000 -0.213) 4.151 0.865 ( 2.261 0.000 0.543) 2.326 0.889 ( 2.896 0.000 -0.903) 3.033 1.066 ( 9.204 0.000 10.608) 14.044 1.298 ( 7.016 0.000 -7.538) 10.298 1.351 ( -1.736 0.000 4.876) 5.176 1.405 ( 4.658 0.000 7.704) 9.003 1.491 ( 0.126 0.000 -3.870) 3.872 1.526 ( -1.039 0.000 1.637) 1.939 1.566 ( 0.400 0.000 1.572) 1.622 1.672 ( -1.511 0.000 -3.518) 3.828 1.692 ( 2.879 0.000 -3.195) 4.301 1.757 ( -0.155 0.000 -4.920) 4.922 1.795 ( -2.465 0.000 2.485) 3.500 1.827 ( -0.545 0.000 -0.536) 0.764 2.333 ( 13.768 0.000 10.148) 17.104 2.641 ( 6.365 0.000 -15.525) 16.779 3.033 ( -3.404 0.000 -0.632) 3.462 3.089 ( -2.135 0.000 -4.647) 5.114 3.403 ( 3.588 0.000 9.745) 10.385 3.534 ( 1.781 0.000 -1.263) 2.184 3.582 ( -2.046 0.000 3.338) 3.915 3.633 ( -5.153 0.000 -0.662) 5.196 4.061 ( 0.165 0.000 4.799) 4.802 4.108 ( -2.027 0.000 4.620) 5.045 4.232 ( 1.072 0.000 -2.952) 3.141 4.238 ( 1.704 0.000 3.587) 3.971 4.317 ( -2.916 0.000 -6.267) 6.912 4.334 ( -1.135 0.000 2.642) 2.876 4.343 ( 1.319 0.000 -3.208) 3.469 4.432 ( -1.298 0.000 -3.856) 4.069 5.682 ( -0.455 0.000 0.177) 0.488 5.685 ( -0.613 0.000 -0.076) 0.618 5.833 ( 1.626 0.000 1.144) 1.988 5.871 ( 0.156 0.000 -1.903) 1.910 5.984 ( 0.628 0.000 0.793) 1.012 5.995 ( 0.420 0.000 -0.020) 0.421 6.030 ( 0.256 0.000 0.080) 0.269 6.031 ( 0.235 0.000 0.041) 0.239 6.128 ( 0.305 0.000 1.097) 1.139 6.146 ( -0.327 0.000 1.309) 1.349 6.163 ( 1.479 0.000 -0.939) 1.752 6.204 ( 0.054 0.000 -2.709) 2.710 6.325 ( 0.739 0.000 2.783) 2.880 6.388 ( -0.733 0.000 -2.497) 2.602 6.515 ( -0.567 0.000 2.631) 2.691 6.574 ( -2.140 0.000 -2.183) 3.057 ======================= Grid point 121 (40/70) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.426 0.000 0.452) 0.621 0.885 ( 0.426 0.000 0.452) 0.621 0.911 ( -0.994 0.000 -0.394) 1.069 0.911 ( 0.994 0.000 -0.394) 1.069 1.222 ( -6.598 0.000 6.132) 9.007 1.222 ( 6.598 0.000 6.132) 9.007 1.480 ( -4.091 0.000 -6.289) 7.502 1.480 ( 4.091 0.000 -6.289) 7.502 1.484 ( -3.155 0.000 5.242) 6.119 1.484 ( 3.155 0.000 5.242) 6.119 1.575 ( -4.457 0.000 0.992) 4.566 1.575 ( 4.457 0.000 0.992) 4.566 1.739 ( -1.708 0.000 -4.557) 4.867 1.739 ( 1.708 0.000 -4.557) 4.867 1.795 ( -1.562 0.000 1.446) 2.129 1.795 ( 1.562 0.000 1.446) 2.129 2.616 ( -10.538 0.000 0.963) 10.582 2.616 ( 10.538 0.000 0.963) 10.582 3.024 ( -3.283 0.000 -6.497) 7.280 3.024 ( 3.283 0.000 -6.497) 7.280 3.492 ( -5.243 0.000 4.112) 6.663 3.492 ( 5.243 0.000 4.112) 6.663 3.569 ( -1.456 0.000 0.830) 1.676 3.569 ( 1.456 0.000 0.830) 1.676 4.075 ( -1.251 0.000 5.114) 5.265 4.075 ( 1.251 0.000 5.114) 5.265 4.265 ( -2.224 0.000 -5.010) 5.481 4.265 ( 2.224 0.000 -5.010) 5.481 4.285 ( -2.697 0.000 4.043) 4.860 4.285 ( 2.697 0.000 4.043) 4.860 4.393 ( -2.504 0.000 -4.359) 5.027 4.393 ( 2.504 0.000 -4.359) 5.027 5.678 ( -0.083 0.000 0.051) 0.097 5.678 ( 0.083 0.000 0.051) 0.097 5.860 ( -1.072 0.000 -0.077) 1.075 5.860 ( 1.072 0.000 -0.077) 1.075 5.995 ( -0.352 0.000 0.112) 0.369 5.995 ( 0.352 0.000 0.112) 0.369 6.033 ( -0.014 0.000 0.057) 0.059 6.033 ( 0.014 0.000 0.057) 0.059 6.137 ( -0.523 0.000 1.565) 1.650 6.137 ( 0.523 0.000 1.565) 1.650 6.192 ( -1.209 0.000 -1.952) 2.296 6.192 ( 1.209 0.000 -1.952) 2.296 6.354 ( -2.071 0.000 0.862) 2.243 6.354 ( 2.071 0.000 0.862) 2.243 6.532 ( -1.863 0.000 -0.622) 1.964 6.532 ( 1.863 0.000 -0.622) 1.964 ======================= Grid point 126 (41/70) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 6.636 13.857) 15.364 0.533 ( 0.000 11.044 11.111) 15.666 0.794 ( 0.000 13.694 -4.164) 14.313 0.830 ( 0.000 7.216 -8.214) 10.934 0.894 ( 0.000 18.982 3.069) 19.229 0.921 ( 0.000 16.484 -1.011) 16.515 1.043 ( 0.000 18.771 8.044) 20.422 1.288 ( 0.000 0.091 -11.036) 11.037 1.392 ( 0.000 1.442 5.295) 5.488 1.552 ( 0.000 -5.838 -6.199) 8.515 1.606 ( 0.000 15.695 3.249) 16.028 1.656 ( 0.000 5.435 6.531) 8.497 1.725 ( 0.000 5.463 -4.732) 7.227 1.790 ( 0.000 6.409 8.447) 10.603 1.820 ( 0.000 10.612 -6.776) 12.591 1.996 ( 0.000 6.989 -6.835) 9.775 2.520 ( 0.000 1.299 -0.114) 1.304 2.560 ( 0.000 4.536 -4.315) 6.261 2.981 ( 0.000 -2.049 1.736) 2.685 3.100 ( 0.000 -0.203 -7.092) 7.095 3.351 ( 0.000 -6.152 6.831) 9.193 3.395 ( 0.000 -4.759 2.733) 5.488 3.477 ( 0.000 -2.093 4.192) 4.685 3.571 ( 0.000 -1.195 -3.332) 3.540 4.183 ( 0.000 5.175 4.314) 6.738 4.187 ( 0.000 -6.003 1.076) 6.099 4.251 ( 0.000 -2.827 -2.819) 3.992 4.291 ( 0.000 1.184 -1.519) 1.926 4.339 ( 0.000 3.542 2.602) 4.395 4.432 ( 0.000 -1.750 -3.077) 3.540 4.573 ( 0.000 8.859 1.022) 8.918 4.712 ( 0.000 17.861 -13.056) 22.124 5.719 ( 0.000 -0.879 -0.147) 0.891 5.722 ( 0.000 -1.635 -0.483) 1.705 5.741 ( 0.000 -1.075 0.232) 1.100 5.770 ( 0.000 2.325 -3.234) 3.983 5.936 ( 0.000 -0.491 0.264) 0.557 5.945 ( 0.000 -0.427 -0.469) 0.634 5.976 ( 0.000 -3.708 0.844) 3.803 6.001 ( 0.000 -1.436 -1.048) 1.778 6.111 ( 0.000 1.041 0.663) 1.234 6.139 ( 0.000 1.099 -1.568) 1.915 6.171 ( 0.000 0.675 0.519) 0.851 6.176 ( 0.000 0.541 0.110) 0.552 6.264 ( 0.000 -1.405 3.420) 3.697 6.337 ( 0.000 -1.528 -2.178) 2.661 6.609 ( 0.000 -2.031 0.481) 2.087 6.618 ( 0.000 -2.485 -0.233) 2.496 ======================= Grid point 127 (42/70) ======================= q-point: ( 0.12 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 8.407 4.613 11.246) 14.779 0.706 ( 11.171 10.981 5.259) 16.524 0.840 ( 4.223 14.216 -2.934) 15.117 0.884 ( 4.045 9.017 -5.805) 11.462 0.946 ( 3.852 14.481 0.805) 15.006 0.968 ( 5.942 13.566 -2.648) 15.046 1.146 ( 11.124 15.833 7.535) 20.765 1.333 ( 4.085 -0.044 -8.849) 9.747 1.408 ( 1.695 0.787 5.062) 5.396 1.543 ( -1.166 -5.059 -3.328) 6.167 1.578 ( -2.491 16.791 6.037) 18.017 1.643 ( -0.458 4.297 0.475) 4.348 1.734 ( 0.107 2.810 -1.164) 3.043 1.778 ( 0.166 8.712 8.943) 12.486 1.825 ( 0.733 10.312 -5.951) 11.929 1.984 ( -1.463 5.693 -5.277) 7.899 2.422 ( -8.067 1.347 1.747) 8.364 2.548 ( -0.719 5.722 -9.943) 11.494 3.019 ( 3.065 -1.499 1.746) 3.833 3.104 ( 0.051 -0.474 -4.304) 4.331 3.347 ( -2.304 -3.974 5.693) 7.315 3.376 ( 1.701 -5.712 1.818) 6.231 3.511 ( 2.807 -2.024 5.083) 6.150 3.626 ( 3.428 -2.288 -3.905) 5.677 4.168 ( -1.091 2.594 3.695) 4.645 4.186 ( -0.327 -2.358 1.867) 3.025 4.252 ( 0.311 -2.696 -3.160) 4.166 4.278 ( -1.110 1.183 -1.943) 2.531 4.332 ( -0.804 3.830 3.087) 4.984 4.429 ( -0.335 -1.295 -2.782) 3.087 4.522 ( -5.478 10.614 0.579) 11.959 4.601 ( -7.066 14.823 -6.073) 17.508 5.714 ( -0.328 -0.516 0.121) 0.623 5.717 ( -0.362 -0.210 -0.057) 0.422 5.757 ( 1.092 -0.698 0.428) 1.365 5.794 ( 1.974 -0.669 -3.222) 3.837 5.927 ( -0.182 -2.311 0.644) 2.407 5.937 ( -0.493 -1.866 0.106) 1.933 5.989 ( 1.146 -2.502 0.947) 2.911 6.009 ( 0.457 -1.099 -0.559) 1.315 6.134 ( 1.058 1.145 -1.141) 1.931 6.136 ( -0.089 0.738 -1.105) 1.332 6.169 ( -0.278 0.900 0.436) 1.038 6.177 ( 0.308 -0.044 -0.366) 0.480 6.285 ( 1.600 -1.344 2.821) 3.510 6.346 ( 0.799 -1.322 -1.795) 2.368 6.585 ( -2.137 -1.941 1.171) 3.115 6.611 ( -0.821 -2.465 -0.972) 2.774 ======================= Grid point 128 (43/70) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 9.872 3.015 7.665) 12.857 0.892 ( 7.660 14.189 2.997) 16.401 0.942 ( 5.530 13.890 -2.097) 15.096 0.964 ( 3.940 12.337 -2.606) 13.210 1.033 ( 5.031 14.643 1.079) 15.520 1.107 ( 7.258 4.436 -5.325) 10.035 1.392 ( 1.086 0.157 -0.935) 1.442 1.424 ( 9.033 4.108 -2.384) 10.206 1.460 ( 4.681 0.348 4.804) 6.716 1.524 ( 0.476 3.312 1.526) 3.678 1.547 ( 0.862 7.049 1.942) 7.362 1.646 ( 0.453 3.042 -3.284) 4.500 1.741 ( 1.205 5.685 2.933) 6.509 1.806 ( 2.477 5.282 8.312) 10.155 1.850 ( 1.141 9.576 -4.473) 10.630 1.930 ( -3.853 3.823 -1.941) 5.764 2.281 ( -3.680 3.294 6.758) 8.371 2.573 ( 4.037 6.330 -17.311) 18.869 3.065 ( 0.437 -0.893 0.138) 1.003 3.095 ( -0.690 -0.883 -1.349) 1.754 3.323 ( 0.531 -3.550 8.746) 9.454 3.432 ( 3.228 -4.720 -1.744) 5.978 3.552 ( 0.793 -2.595 3.969) 4.808 3.652 ( -1.250 -3.248 -3.917) 5.240 4.148 ( -0.742 4.281 4.145) 6.005 4.181 ( 0.035 -2.104 2.457) 3.235 4.256 ( -0.524 0.276 -2.153) 2.233 4.274 ( 1.509 -1.273 -2.612) 3.274 4.300 ( -2.482 5.962 2.674) 6.990 4.395 ( -4.980 8.467 4.141) 10.660 4.415 ( -1.770 1.120 -4.043) 4.553 4.506 ( -3.315 6.047 -4.480) 8.224 5.708 ( -0.352 0.930 0.087) 0.998 5.708 ( -0.464 0.608 0.055) 0.767 5.779 ( 1.089 -1.705 1.251) 2.378 5.829 ( 1.151 -2.279 -2.946) 3.898 5.934 ( 0.580 -3.662 0.627) 3.760 5.938 ( 0.944 -3.027 0.325) 3.188 6.014 ( 1.333 -1.260 0.477) 1.896 6.019 ( 0.637 -0.698 0.050) 0.947 6.137 ( 0.235 0.415 -0.250) 0.538 6.142 ( 0.010 0.975 -0.517) 1.103 6.160 ( -0.523 0.608 0.625) 1.016 6.186 ( 0.447 -0.613 -1.899) 2.045 6.306 ( 0.433 -0.996 2.704) 2.914 6.365 ( 1.028 -1.273 -2.220) 2.758 6.534 ( -2.674 -1.781 2.416) 4.020 6.587 ( -1.595 -2.499 -1.873) 3.507 ======================= Grid point 129 (44/70) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 6.200 5.214 3.895) 8.989 1.009 ( 4.102 14.122 1.336) 14.766 1.028 ( 2.517 15.032 -0.725) 15.259 1.035 ( 3.055 12.649 -1.495) 13.098 1.142 ( 5.917 11.101 2.569) 12.839 1.257 ( 7.742 -0.969 -6.319) 10.040 1.345 ( -3.884 0.504 3.686) 5.378 1.448 ( -1.166 -0.746 -2.821) 3.142 1.515 ( 0.266 4.679 3.078) 5.607 1.591 ( 2.452 4.380 -2.003) 5.405 1.604 ( 1.577 0.730 0.849) 1.934 1.664 ( 1.976 4.563 0.874) 5.048 1.758 ( 0.239 6.001 4.315) 7.395 1.833 ( -2.277 1.711 -0.237) 2.858 1.842 ( -0.959 3.946 -0.755) 4.130 1.868 ( -1.275 6.516 -2.549) 7.112 2.379 ( 12.921 5.098 10.343) 17.318 2.685 ( 5.136 4.553 -14.763) 16.280 3.024 ( -3.337 -0.642 -0.038) 3.399 3.074 ( -2.076 -1.213 -3.485) 4.234 3.367 ( 3.640 -3.181 8.166) 9.489 3.488 ( 2.216 -4.108 -2.331) 5.217 3.542 ( -1.601 -2.915 1.359) 3.592 3.582 ( -5.082 -3.419 -2.124) 6.482 4.145 ( 0.465 6.066 4.529) 7.584 4.192 ( 1.001 -1.319 3.279) 3.673 4.229 ( -3.272 5.598 5.497) 8.501 4.255 ( -0.260 0.076 -0.113) 0.294 4.311 ( -0.232 0.864 -1.349) 1.619 4.342 ( 1.354 3.380 -2.970) 4.699 4.373 ( -2.359 1.768 -2.307) 3.743 4.453 ( -2.443 2.387 -4.691) 5.802 5.700 ( -0.287 1.415 0.119) 1.449 5.701 ( -0.289 1.936 0.021) 1.957 5.799 ( 0.972 -3.203 1.054) 3.509 5.834 ( -0.458 -3.404 -1.766) 3.862 5.953 ( 1.140 -3.177 0.570) 3.423 5.959 ( 0.924 -3.020 0.052) 3.159 6.033 ( 0.744 0.090 0.166) 0.768 6.038 ( 0.871 0.007 -0.055) 0.872 6.134 ( -0.265 0.746 0.709) 1.063 6.148 ( -0.708 0.051 1.065) 1.280 6.155 ( 1.117 -0.634 -0.728) 1.476 6.191 ( -0.092 -1.187 -2.286) 2.577 6.313 ( 0.648 -0.889 2.617) 2.838 6.372 ( -0.743 -1.353 -2.412) 2.863 6.497 ( -0.630 -1.816 2.516) 3.167 6.550 ( -2.022 -2.381 -1.912) 3.662 ======================= Grid point 130 (45/70) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -1.368 10.436 0.863) 10.561 1.035 ( 1.368 10.436 0.863) 10.561 1.060 ( -0.526 14.004 -0.366) 14.019 1.060 ( 0.526 14.004 -0.366) 14.019 1.255 ( -5.147 5.339 3.988) 8.421 1.255 ( 5.147 5.339 3.988) 8.421 1.391 ( -4.848 -1.986 -6.131) 8.064 1.391 ( 4.848 -1.986 -6.131) 8.064 1.546 ( -2.961 -0.719 0.209) 3.055 1.546 ( 2.961 -0.719 0.209) 3.055 1.664 ( -2.362 9.257 4.560) 10.586 1.664 ( 2.362 9.257 4.560) 10.586 1.780 ( -2.234 1.336 2.209) 3.414 1.780 ( 2.234 1.336 2.209) 3.414 1.845 ( -1.122 5.545 -3.093) 6.448 1.845 ( 1.122 5.545 -3.093) 6.448 2.645 ( -10.374 3.194 1.481) 10.955 2.645 ( 10.374 3.194 1.481) 10.955 3.015 ( -2.987 -0.694 -5.508) 6.304 3.015 ( 2.987 -0.694 -5.508) 6.304 3.459 ( -5.441 -2.532 2.579) 6.532 3.459 ( 5.441 -2.532 2.579) 6.532 3.523 ( -1.388 -3.942 -0.863) 4.267 3.523 ( 1.388 -3.942 -0.863) 4.267 4.169 ( -2.072 7.331 4.798) 9.004 4.169 ( 2.072 7.331 4.798) 9.004 4.228 ( -1.969 -2.756 3.484) 4.859 4.228 ( 1.969 -2.756 3.484) 4.859 4.325 ( -2.026 2.872 -2.431) 4.274 4.325 ( 2.026 2.872 -2.431) 4.274 4.399 ( -3.016 1.205 -4.657) 5.677 4.399 ( 3.016 1.205 -4.657) 5.677 5.697 ( -0.051 2.015 0.087) 2.017 5.697 ( 0.051 2.015 0.087) 2.017 5.819 ( -0.964 -3.865 -0.166) 3.987 5.819 ( 0.964 -3.865 -0.166) 3.987 5.968 ( -0.159 -2.810 0.250) 2.825 5.968 ( 0.159 -2.810 0.250) 2.825 6.044 ( -0.217 0.793 -0.162) 0.838 6.044 ( 0.217 0.793 -0.162) 0.838 6.135 ( -0.423 -0.107 1.184) 1.262 6.135 ( 0.423 -0.107 1.184) 1.262 6.179 ( -1.087 -1.209 -1.474) 2.195 6.179 ( 1.087 -1.209 -1.474) 2.195 6.340 ( -1.945 -1.170 0.665) 2.365 6.340 ( 1.945 -1.170 0.665) 2.365 6.511 ( -1.702 -2.103 -0.419) 2.738 6.511 ( 1.702 -2.103 -0.419) 2.738 ======================= Grid point 135 (46/70) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 12.403 3.182) 12.804 0.786 ( 0.000 13.332 4.637) 14.115 0.913 ( 0.000 1.962 -7.925) 8.165 1.012 ( 0.000 10.961 -9.816) 14.714 1.229 ( 0.000 10.626 -0.127) 10.627 1.246 ( 0.000 14.006 -2.110) 14.165 1.445 ( 0.000 10.410 0.008) 10.410 1.456 ( 0.000 6.999 3.297) 7.736 1.461 ( 0.000 21.185 1.951) 21.274 1.519 ( 0.000 7.805 0.048) 7.805 1.700 ( 0.000 2.996 4.442) 5.358 1.791 ( 0.000 2.884 -2.585) 3.873 1.884 ( 0.000 8.543 4.941) 9.869 1.923 ( 0.000 8.340 9.607) 12.722 2.011 ( 0.000 4.898 -4.999) 6.999 2.079 ( 0.000 3.282 -3.104) 4.517 2.579 ( 0.000 5.284 2.674) 5.922 2.713 ( 0.000 10.532 -7.784) 13.096 2.948 ( 0.000 -0.881 4.336) 4.425 3.096 ( 0.000 -0.322 -6.756) 6.764 3.216 ( 0.000 -7.511 5.488) 9.302 3.282 ( 0.000 -7.067 0.483) 7.084 3.530 ( 0.000 6.480 1.145) 6.580 3.610 ( 0.000 5.311 -4.598) 7.024 4.067 ( 0.000 -6.221 3.087) 6.944 4.158 ( 0.000 -4.978 -3.503) 6.087 4.221 ( 0.000 -4.224 5.551) 6.975 4.288 ( 0.000 3.182 -0.066) 3.182 4.414 ( 0.000 1.448 -0.667) 1.594 4.454 ( 0.000 4.620 -3.786) 5.973 4.698 ( 0.000 3.505 6.684) 7.547 4.867 ( 0.000 1.163 -7.148) 7.242 5.671 ( 0.000 -3.702 -0.402) 3.724 5.673 ( 0.000 -3.063 -0.572) 3.117 5.719 ( 0.000 -1.584 1.533) 2.205 5.771 ( 0.000 -1.866 -2.855) 3.411 5.881 ( 0.000 -5.744 2.373) 6.215 5.913 ( 0.000 -2.739 -0.142) 2.742 5.944 ( 0.000 0.156 -0.920) 0.933 5.967 ( 0.000 -1.207 -2.740) 2.994 6.136 ( 0.000 1.543 0.652) 1.675 6.158 ( 0.000 0.669 -1.039) 1.236 6.191 ( 0.000 1.247 0.647) 1.405 6.196 ( 0.000 1.447 -0.057) 1.448 6.247 ( 0.000 0.308 3.482) 3.495 6.325 ( 0.000 0.571 -2.632) 2.693 6.561 ( 0.000 -3.040 0.166) 3.044 6.563 ( 0.000 -2.506 0.053) 2.507 ======================= Grid point 136 (47/70) ======================= q-point: ( 0.12 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 5.754 11.405 2.172) 12.957 0.896 ( 7.094 6.680 -3.626) 10.397 0.956 ( 6.663 5.802 -0.654) 8.859 1.086 ( 6.436 9.458 -7.357) 13.602 1.253 ( 2.310 11.036 0.177) 11.276 1.273 ( 2.480 12.847 -2.319) 13.288 1.426 ( -0.351 8.234 1.018) 8.304 1.447 ( -0.156 6.307 -0.434) 6.324 1.515 ( 3.625 15.735 3.117) 16.445 1.558 ( 2.803 11.104 -0.041) 11.452 1.696 ( -0.264 2.985 3.424) 4.550 1.766 ( -2.424 3.841 -1.837) 4.899 1.872 ( -0.378 8.598 5.514) 10.221 1.920 ( -0.479 6.538 7.946) 10.301 2.012 ( 0.046 5.301 -3.809) 6.528 2.057 ( -2.375 3.297 -2.372) 4.705 2.487 ( -6.618 6.309 5.939) 10.903 2.711 ( -0.195 10.019 -12.304) 15.868 3.003 ( 4.253 0.440 4.353) 6.102 3.094 ( -0.445 -0.733 -1.426) 1.664 3.248 ( -0.214 -6.091 2.376) 6.541 3.262 ( 1.854 -6.244 -0.734) 6.554 3.541 ( 0.714 4.655 1.731) 5.017 3.633 ( 1.328 3.385 -5.197) 6.343 4.073 ( 0.689 -5.322 3.682) 6.509 4.171 ( 1.251 -4.500 -3.351) 5.748 4.211 ( -0.761 -3.765 5.035) 6.332 4.278 ( -1.042 2.802 -0.663) 3.062 4.416 ( 0.144 2.386 -0.093) 2.392 4.455 ( 0.034 4.427 -3.138) 5.426 4.655 ( -4.016 3.892 5.191) 7.631 4.785 ( -7.323 3.508 -5.443) 9.775 5.673 ( 0.543 -3.122 0.188) 3.174 5.686 ( 0.727 -3.174 -0.801) 3.354 5.730 ( 1.193 -1.948 1.293) 2.625 5.779 ( 0.741 -1.707 -2.828) 3.385 5.870 ( -0.904 -3.938 1.783) 4.417 5.897 ( -1.817 -1.731 -0.432) 2.547 5.940 ( 0.901 -2.142 0.945) 2.509 5.976 ( 0.666 -1.703 -2.159) 2.829 6.152 ( -0.129 0.891 0.064) 0.903 6.159 ( 0.986 1.133 -0.639) 1.633 6.187 ( -0.392 1.099 0.408) 1.237 6.194 ( -0.263 1.788 -0.392) 1.849 6.266 ( 1.492 -0.387 2.910) 3.292 6.332 ( 0.562 0.157 -2.290) 2.363 6.540 ( -1.869 -2.394 0.630) 3.102 6.553 ( -1.080 -3.221 -0.404) 3.421 ======================= Grid point 137 (48/70) ======================= q-point: ( 0.25 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 8.136 8.421 1.093) 11.760 1.013 ( 6.423 1.480 -6.674) 9.380 1.152 ( 9.601 9.262 2.431) 13.560 1.223 ( 6.359 10.375 -3.286) 12.604 1.308 ( 2.717 7.402 -0.048) 7.885 1.330 ( 2.952 11.040 -2.373) 11.672 1.419 ( -0.255 7.078 2.014) 7.363 1.468 ( 1.972 5.829 -1.448) 6.322 1.578 ( 2.250 7.876 1.198) 8.278 1.613 ( 2.525 8.775 -1.675) 9.283 1.686 ( -1.071 3.222 1.658) 3.779 1.716 ( -1.487 6.522 -0.287) 6.695 1.886 ( 1.188 6.509 4.657) 8.091 1.903 ( -0.974 3.626 5.385) 6.564 1.985 ( -4.362 2.530 -0.586) 5.076 2.002 ( -1.704 4.592 -2.901) 5.693 2.415 ( 1.222 11.325 10.995) 15.831 2.732 ( 2.731 8.748 -14.886) 17.481 3.061 ( 0.323 0.854 1.697) 1.927 3.076 ( -1.229 -1.451 1.180) 2.238 3.240 ( 1.704 -4.296 5.305) 7.036 3.339 ( 4.005 -4.501 -4.397) 7.459 3.541 ( -1.010 1.619 1.471) 2.410 3.629 ( -2.161 1.084 -5.459) 5.970 4.097 ( 1.671 -3.549 5.103) 6.436 4.184 ( -0.744 -4.700 2.969) 5.608 4.215 ( 1.397 -2.106 -0.516) 2.579 4.258 ( -0.241 2.089 -2.643) 3.377 4.415 ( -0.372 3.837 1.207) 4.039 4.452 ( -0.397 4.775 -1.964) 5.178 4.560 ( -5.093 5.028 2.161) 7.476 4.627 ( -7.569 5.223 -3.143) 9.718 5.691 ( 1.155 -2.909 0.299) 3.144 5.698 ( 0.546 -2.437 -0.158) 2.503 5.757 ( 1.027 -1.352 0.492) 1.768 5.791 ( 0.120 -0.829 -2.257) 2.407 5.856 ( -0.107 -3.530 1.334) 3.775 5.874 ( -0.260 -2.979 0.134) 2.994 5.972 ( 2.137 -2.979 0.778) 3.748 5.996 ( 1.434 -1.397 -1.301) 2.388 6.145 ( -0.331 0.737 0.875) 1.191 6.170 ( -0.008 0.666 -0.584) 0.885 6.176 ( -0.800 0.889 0.180) 1.209 6.185 ( -0.649 1.795 -1.343) 2.334 6.291 ( 0.850 -0.596 2.408) 2.623 6.344 ( 0.610 -0.586 -2.032) 2.201 6.493 ( -2.630 -2.193 1.488) 3.734 6.524 ( -1.738 -3.724 -1.043) 4.240 ======================= Grid point 138 (49/70) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 7.127 6.083 1.090) 9.433 1.149 ( 6.718 1.167 -5.176) 8.561 1.250 ( -0.671 7.836 1.128) 7.945 1.298 ( 1.046 7.677 -2.253) 8.069 1.369 ( 3.864 6.964 0.722) 7.997 1.391 ( 3.741 10.131 -1.921) 10.969 1.439 ( 1.810 12.562 1.882) 12.831 1.503 ( 0.875 8.758 -2.921) 9.274 1.590 ( -1.316 4.432 0.356) 4.637 1.609 ( -1.943 3.819 -1.010) 4.402 1.691 ( 1.496 0.703 3.046) 3.466 1.732 ( 2.241 3.922 -0.260) 4.524 1.877 ( -1.708 3.323 1.854) 4.171 1.895 ( -0.606 4.686 4.272) 6.370 1.908 ( -2.066 3.117 0.098) 3.740 1.962 ( -1.874 2.530 -1.254) 3.389 2.544 ( 10.341 11.906 10.001) 18.674 2.801 ( 2.833 6.463 -10.587) 12.724 3.016 ( -3.432 -0.221 1.614) 3.800 3.046 ( -2.208 -2.091 -0.233) 3.050 3.313 ( 5.090 -1.240 3.613) 6.364 3.407 ( 2.794 -3.601 -4.426) 6.353 3.503 ( -2.450 -0.410 -0.450) 2.525 3.551 ( -5.290 0.583 -4.583) 7.023 4.130 ( 1.276 -3.580 5.763) 6.904 4.165 ( -0.985 -5.017 4.077) 6.539 4.226 ( 0.798 1.342 1.119) 1.921 4.283 ( 1.089 -0.622 -3.715) 3.921 4.402 ( -0.478 5.622 2.341) 6.109 4.441 ( -0.582 5.775 -1.342) 5.958 4.473 ( -3.237 6.939 -0.603) 7.680 4.509 ( -4.278 3.257 -2.996) 6.155 5.710 ( 0.709 -2.266 0.404) 2.409 5.715 ( 1.196 -3.611 -0.016) 3.804 5.759 ( -0.533 1.980 0.230) 2.063 5.782 ( -0.925 0.007 -1.541) 1.797 5.869 ( 1.089 -5.028 0.995) 5.240 5.881 ( 0.627 -4.683 0.049) 4.725 6.019 ( 2.367 -1.918 0.311) 3.062 6.030 ( 1.741 -0.466 -0.596) 1.898 6.142 ( -0.059 0.017 0.760) 0.762 6.154 ( -1.196 0.171 0.096) 1.212 6.160 ( -0.817 1.050 -0.061) 1.332 6.174 ( -0.506 0.710 -1.497) 1.732 6.302 ( 0.583 -0.205 1.882) 1.981 6.348 ( -0.528 -0.857 -2.108) 2.336 6.451 ( -1.141 -2.667 1.976) 3.510 6.487 ( -1.845 -3.918 -1.149) 4.480 ======================= Grid point 139 (50/70) ======================= q-point: (-0.50 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -4.599 5.525 1.183) 7.285 1.183 ( 4.599 5.525 1.183) 7.285 1.265 ( -3.869 3.136 -4.410) 6.652 1.265 ( 3.869 3.136 -4.410) 6.652 1.435 ( -2.277 11.115 1.689) 11.471 1.435 ( 2.277 11.115 1.689) 11.471 1.473 ( -3.640 9.514 -2.253) 10.432 1.473 ( 3.640 9.514 -2.253) 10.432 1.579 ( -0.751 5.699 -0.398) 5.762 1.579 ( 0.751 5.699 -0.398) 5.762 1.734 ( -1.972 -0.436 2.756) 3.417 1.734 ( 1.972 -0.436 2.756) 3.417 1.866 ( -1.227 5.209 2.140) 5.764 1.866 ( 1.227 5.209 2.140) 5.764 1.924 ( -2.077 2.049 -0.339) 2.937 1.924 ( 2.077 2.049 -0.339) 2.937 2.750 ( -8.535 7.693 2.685) 11.800 2.750 ( 8.535 7.693 2.685) 11.800 2.997 ( -2.063 -1.532 -1.686) 3.074 2.997 ( 2.063 -1.532 -1.686) 3.074 3.425 ( -5.274 -0.811 -0.732) 5.386 3.425 ( 5.274 -0.811 -0.732) 5.386 3.461 ( -1.675 -1.091 -3.475) 4.009 3.461 ( 1.675 -1.091 -3.475) 4.009 4.147 ( -0.764 -4.773 4.797) 6.810 4.147 ( 0.764 -4.773 4.797) 6.810 4.262 ( -2.376 1.386 0.971) 2.917 4.262 ( 2.376 1.386 0.971) 2.917 4.421 ( -1.795 6.592 -0.630) 6.861 4.421 ( 1.795 6.592 -0.630) 6.861 4.451 ( -1.365 3.953 -2.548) 4.897 4.451 ( 1.365 3.953 -2.548) 4.897 5.724 ( -0.522 -3.686 0.536) 3.761 5.724 ( 0.522 -3.686 0.536) 3.761 5.760 ( -0.950 2.349 -0.923) 2.696 5.760 ( 0.950 2.349 -0.923) 2.696 5.885 ( -0.363 -5.347 0.543) 5.387 5.885 ( 0.363 -5.347 0.543) 5.387 6.050 ( -0.251 -0.503 -0.207) 0.599 6.050 ( 0.251 -0.503 -0.207) 0.599 6.137 ( -0.148 0.224 0.119) 0.294 6.137 ( 0.148 0.224 0.119) 0.294 6.161 ( -0.683 0.031 -0.271) 0.735 6.161 ( 0.683 0.031 -0.271) 0.735 6.323 ( -1.525 -0.346 0.096) 1.567 6.323 ( 1.525 -0.346 0.096) 1.567 6.455 ( -1.236 -3.562 0.032) 3.771 6.455 ( 1.236 -3.562 0.032) 3.771 ======================= Grid point 144 (51/70) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 5.487 -2.573) 6.061 0.971 ( 0.000 13.485 -4.141) 14.106 1.070 ( 0.000 11.895 4.671) 12.779 1.222 ( 0.000 9.790 -8.258) 12.808 1.287 ( 0.000 -0.592 6.412) 6.439 1.405 ( 0.000 4.082 -4.383) 5.989 1.630 ( 0.000 9.627 1.816) 9.797 1.647 ( 0.000 9.186 -0.219) 9.189 1.744 ( 0.000 1.240 5.362) 5.504 1.758 ( 0.000 11.026 2.539) 11.314 1.803 ( 0.000 11.805 -0.946) 11.843 1.829 ( 0.000 0.996 -2.060) 2.288 2.008 ( 0.000 7.537 2.354) 7.896 2.073 ( 0.000 4.523 -2.610) 5.222 2.089 ( 0.000 6.525 2.959) 7.165 2.129 ( 0.000 1.249 -0.681) 1.422 2.742 ( 0.000 11.218 5.008) 12.285 2.905 ( 0.000 4.445 -5.637) 7.178 2.975 ( 0.000 7.109 2.336) 7.483 3.056 ( 0.000 -8.593 3.325) 9.214 3.077 ( 0.000 -2.371 -4.344) 4.949 3.132 ( 0.000 -7.173 -2.035) 7.456 3.683 ( 0.000 7.995 1.039) 8.062 3.749 ( 0.000 6.764 -4.584) 8.171 3.973 ( 0.000 -1.274 5.634) 5.777 4.094 ( 0.000 -0.141 -4.117) 4.119 4.168 ( 0.000 -0.728 6.510) 6.551 4.312 ( 0.000 0.650 -5.732) 5.769 4.483 ( 0.000 3.891 1.635) 4.221 4.516 ( 0.000 2.273 -1.708) 2.843 4.719 ( 0.000 -0.883 5.456) 5.527 4.830 ( 0.000 -3.879 -3.664) 5.336 5.588 ( 0.000 -4.616 0.526) 4.646 5.611 ( 0.000 -3.196 -1.366) 3.476 5.683 ( 0.000 -1.832 1.648) 2.464 5.724 ( 0.000 -2.595 -1.499) 2.997 5.768 ( 0.000 -5.610 2.795) 6.268 5.827 ( 0.000 -5.440 -1.876) 5.755 5.948 ( 0.000 0.279 -0.689) 0.744 5.961 ( 0.000 0.136 -2.005) 2.010 6.167 ( 0.000 0.377 0.206) 0.430 6.170 ( 0.000 1.905 0.098) 1.908 6.210 ( 0.000 0.835 1.776) 1.963 6.225 ( 0.000 1.459 -0.077) 1.461 6.284 ( 0.000 2.982 2.178) 3.693 6.356 ( 0.000 2.307 -3.159) 3.911 6.511 ( 0.000 -1.956 0.476) 2.013 6.521 ( 0.000 -1.660 -0.268) 1.681 ======================= Grid point 145 (52/70) ======================= q-point: ( 0.12 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 3.345 4.929 -2.301) 6.386 1.007 ( 3.420 12.453 -3.881) 13.485 1.132 ( 5.993 9.436 3.869) 11.829 1.252 ( 3.212 6.622 -5.221) 9.024 1.309 ( 1.945 0.603 4.116) 4.592 1.409 ( 0.333 3.142 -3.846) 4.977 1.625 ( -0.391 9.545 1.013) 9.607 1.635 ( -0.545 9.491 -0.032) 9.507 1.736 ( -0.493 3.164 3.996) 5.121 1.774 ( 0.856 9.172 2.684) 9.594 1.802 ( -1.596 4.627 -1.620) 5.156 1.825 ( 0.551 5.413 -0.908) 5.516 2.000 ( -0.969 6.447 2.035) 6.830 2.022 ( -3.440 5.512 1.328) 6.631 2.091 ( -1.165 2.799 -0.657) 3.102 2.106 ( -2.427 1.858 -0.946) 3.200 2.686 ( -2.586 13.289 7.101) 15.288 2.874 ( -1.810 5.029 -6.981) 8.792 3.037 ( -1.144 -5.881 3.397) 6.887 3.068 ( 6.108 6.965 1.061) 9.324 3.115 ( -0.023 -7.901 -1.521) 8.046 3.159 ( 5.497 -2.364 -3.687) 7.028 3.659 ( -2.113 6.639 1.448) 7.116 3.732 ( -1.729 5.006 -4.797) 7.146 4.004 ( 2.621 -0.124 5.246) 5.866 4.110 ( 0.921 -0.775 -2.451) 2.731 4.167 ( 0.418 0.083 5.098) 5.116 4.303 ( -0.766 0.952 -5.779) 5.907 4.488 ( 0.421 3.812 1.792) 4.234 4.521 ( 0.395 2.514 -1.501) 2.954 4.687 ( -2.973 -0.160 4.627) 5.502 4.783 ( -4.423 -2.528 -3.248) 6.042 5.599 ( 1.067 -4.503 0.301) 4.638 5.617 ( 0.523 -3.313 -1.110) 3.533 5.684 ( 0.152 -2.786 1.903) 3.377 5.728 ( 0.377 -3.192 -1.663) 3.619 5.788 ( 1.815 -3.973 2.306) 4.939 5.837 ( 0.953 -4.317 -1.555) 4.687 5.928 ( -1.444 0.654 0.333) 1.620 5.960 ( 0.130 -0.039 -2.496) 2.499 6.171 ( 0.114 0.942 0.534) 1.089 6.177 ( 0.282 0.966 0.062) 1.008 6.207 ( -0.083 0.679 1.880) 2.001 6.233 ( 0.509 1.936 -0.848) 2.174 6.282 ( -0.050 2.191 2.216) 3.117 6.353 ( -0.279 1.865 -3.092) 3.622 6.495 ( -1.538 -2.214 0.427) 2.730 6.503 ( -1.694 -1.530 -0.160) 2.288 ======================= Grid point 146 (53/70) ======================= q-point: ( 0.25 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 4.778 4.088 -1.145) 6.391 1.095 ( 5.266 9.176 -3.730) 11.218 1.285 ( 8.415 4.806 2.863) 10.104 1.324 ( 1.791 -0.302 3.999) 4.392 1.368 ( 5.379 5.153 -3.759) 8.344 1.414 ( 0.412 1.254 -3.638) 3.870 1.619 ( -0.184 7.096 0.407) 7.110 1.637 ( 0.568 7.909 -0.498) 7.945 1.733 ( -0.531 3.739 1.556) 4.084 1.756 ( -0.655 6.844 -0.289) 6.881 1.780 ( -1.445 6.473 1.781) 6.868 1.816 ( -1.886 3.550 -1.063) 4.158 1.945 ( -3.315 3.099 3.908) 5.988 1.984 ( -1.448 2.887 1.022) 3.388 2.039 ( -3.687 1.932 -0.978) 4.276 2.043 ( -3.325 1.966 -0.956) 3.979 2.698 ( 3.696 15.727 7.341) 17.746 2.862 ( 0.582 4.029 -5.290) 6.675 3.009 ( -1.699 -5.557 3.096) 6.585 3.068 ( -2.043 -2.266 -2.030) 3.665 3.225 ( 6.873 4.287 0.080) 8.101 3.272 ( 5.488 -1.139 -3.502) 6.609 3.607 ( -3.111 4.968 1.736) 6.114 3.682 ( -3.273 3.778 -4.681) 6.849 4.051 ( 1.611 -0.773 4.571) 4.908 4.099 ( -1.668 -3.167 2.683) 4.474 4.205 ( 2.849 2.028 0.283) 3.508 4.291 ( -0.180 2.009 -5.578) 5.931 4.495 ( 0.165 3.829 2.302) 4.471 4.529 ( 0.412 3.113 -1.128) 3.337 4.619 ( -3.481 1.590 2.560) 4.604 4.678 ( -5.588 0.358 -2.219) 6.023 5.624 ( 1.195 -4.124 -0.204) 4.298 5.630 ( 0.721 -3.307 -0.547) 3.428 5.693 ( 0.902 -4.591 1.942) 5.066 5.737 ( 0.451 -4.593 -1.624) 4.893 5.825 ( 1.654 -0.455 1.314) 2.161 5.856 ( 0.391 -0.016 -1.203) 1.265 5.921 ( 1.483 -1.281 1.867) 2.706 5.976 ( 1.595 -0.520 -2.844) 3.302 6.164 ( -0.757 0.959 0.803) 1.462 6.170 ( -0.932 0.350 0.240) 1.025 6.208 ( -0.099 1.467 1.271) 1.943 6.236 ( -0.287 2.826 -1.213) 3.089 6.284 ( 0.170 0.257 2.118) 2.140 6.348 ( -0.160 0.773 -2.808) 2.917 6.454 ( -2.463 -2.932 0.319) 3.842 6.459 ( -2.660 -1.368 0.050) 2.991 ======================= Grid point 147 (54/70) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 5.476 2.836 0.137) 6.168 1.204 ( 5.468 5.308 -3.391) 8.341 1.318 ( -1.579 1.106 2.156) 2.892 1.363 ( -1.445 1.824 -1.463) 2.748 1.477 ( 5.294 3.003 -0.347) 6.097 1.497 ( 5.824 2.956 -1.787) 6.771 1.614 ( 0.374 2.063 0.620) 2.187 1.643 ( 0.246 3.810 -1.814) 4.227 1.727 ( 0.859 3.380 2.384) 4.224 1.739 ( -2.860 7.696 0.321) 8.216 1.749 ( -1.930 7.223 -0.139) 7.477 1.779 ( -0.141 4.651 -0.848) 4.729 1.901 ( -0.843 -0.154 4.765) 4.841 1.947 ( -1.822 0.127 0.437) 1.878 1.967 ( -3.512 0.299 0.003) 3.524 1.988 ( -2.175 3.546 -1.166) 4.320 2.804 ( 6.252 12.616 4.676) 14.836 2.888 ( 1.765 1.964 -1.870) 3.236 2.972 ( -1.959 -5.225 2.487) 6.109 3.019 ( -3.112 0.273 -1.480) 3.457 3.346 ( 5.188 2.526 -0.666) 5.809 3.376 ( 5.175 3.250 -3.524) 7.054 3.538 ( -3.723 4.260 1.377) 5.823 3.604 ( -4.539 4.693 -4.256) 7.794 4.060 ( -0.492 -3.462 3.569) 4.997 4.065 ( -1.440 -4.386 3.334) 5.694 4.257 ( 2.310 2.954 -0.476) 3.780 4.300 ( 0.633 2.380 -4.303) 4.958 4.495 ( 0.177 4.267 2.423) 4.910 4.535 ( 0.155 3.663 -0.984) 3.796 4.561 ( -2.369 3.118 0.672) 3.973 4.584 ( -3.441 3.138 -0.953) 4.753 5.640 ( 0.521 -3.695 -0.079) 3.733 5.644 ( 0.492 -3.253 -0.316) 3.305 5.717 ( 1.314 -6.019 1.040) 6.248 5.743 ( 0.078 -5.753 -0.995) 5.839 5.848 ( 0.666 2.456 0.429) 2.580 5.855 ( 0.000 2.602 -0.045) 2.603 5.978 ( 3.398 -1.859 1.308) 4.088 6.017 ( 2.113 -0.687 -1.939) 2.949 6.144 ( -1.008 -0.162 0.514) 1.143 6.153 ( -0.404 0.811 0.038) 0.907 6.193 ( -1.257 2.333 0.772) 2.760 6.219 ( -1.528 2.903 -1.236) 3.506 6.294 ( 1.098 -0.979 2.117) 2.578 6.347 ( -0.093 0.641 -2.181) 2.275 6.402 ( -2.514 -2.951 0.490) 3.908 6.410 ( -2.014 -2.723 -0.176) 3.391 ======================= Grid point 148 (55/70) ======================= q-point: (-0.50 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -4.226 2.075 0.775) 4.772 1.261 ( 4.226 2.075 0.775) 4.772 1.302 ( -4.260 2.473 -2.780) 5.656 1.302 ( 4.260 2.473 -2.780) 5.656 1.533 ( -1.130 2.934 -0.583) 3.197 1.533 ( 1.130 2.934 -0.583) 3.197 1.660 ( -3.092 2.758 0.476) 4.170 1.660 ( 3.092 2.758 0.476) 4.170 1.706 ( -3.513 3.686 -0.572) 5.124 1.706 ( 3.513 3.686 -0.572) 5.124 1.756 ( -0.990 6.059 1.443) 6.306 1.756 ( 0.990 6.059 1.443) 6.306 1.910 ( -1.633 -0.112 1.815) 2.444 1.910 ( 1.633 -0.112 1.815) 2.444 1.948 ( -1.606 1.352 -0.605) 2.185 1.948 ( 1.606 1.352 -0.605) 2.185 2.907 ( -2.303 4.462 1.588) 5.266 2.907 ( 2.303 4.462 1.588) 5.266 2.951 ( -2.135 -0.663 0.438) 2.278 2.951 ( 2.135 -0.663 0.438) 2.278 3.429 ( -2.617 2.411 -0.786) 3.644 3.429 ( 2.617 2.411 -0.786) 3.644 3.512 ( -3.756 5.768 -2.859) 7.454 3.512 ( 3.756 5.768 -2.859) 7.454 4.051 ( -0.035 -4.602 3.195) 5.602 4.051 ( 0.035 -4.602 3.195) 5.602 4.294 ( -1.267 2.656 -1.873) 3.488 4.294 ( 1.267 2.656 -1.873) 3.488 4.514 ( -1.708 3.933 0.466) 4.313 4.514 ( 1.708 3.933 0.466) 4.313 4.546 ( -0.763 4.247 -0.192) 4.319 4.546 ( 0.763 4.247 -0.192) 4.319 5.647 ( -0.138 -3.446 -0.074) 3.450 5.647 ( 0.138 -3.446 -0.074) 3.450 5.737 ( -0.636 -6.258 -0.119) 6.292 5.737 ( 0.636 -6.258 -0.119) 6.292 5.856 ( -0.181 3.265 0.268) 3.281 5.856 ( 0.181 3.265 0.268) 3.281 6.030 ( -1.318 -1.135 0.036) 1.739 6.030 ( 1.318 -1.135 0.036) 1.739 6.144 ( -0.913 0.568 -0.196) 1.094 6.144 ( 0.913 0.568 -0.196) 1.094 6.185 ( -1.200 2.023 -0.029) 2.353 6.185 ( 1.200 2.023 -0.029) 2.353 6.326 ( -1.914 0.233 0.475) 1.986 6.326 ( 1.914 0.233 0.475) 1.986 6.382 ( -0.645 -3.358 -0.451) 3.449 6.382 ( 0.645 -3.358 -0.451) 3.449 ======================= Grid point 153 (56/70) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 9.542 3.891) 10.305 1.195 ( 0.000 8.847 -3.886) 9.663 1.251 ( 0.000 4.044 4.230) 5.853 1.291 ( 0.000 3.886 8.856) 9.671 1.340 ( 0.000 1.211 -3.872) 4.057 1.473 ( 0.000 4.053 -5.022) 6.453 1.724 ( 0.000 -0.990 -0.508) 1.113 1.731 ( 0.000 -0.427 -0.583) 0.723 1.806 ( 0.000 7.159 1.692) 7.356 1.835 ( 0.000 1.625 0.325) 1.657 1.942 ( 0.000 3.317 0.279) 3.328 1.944 ( 0.000 6.990 -0.259) 6.994 2.124 ( 0.000 0.564 1.158) 1.288 2.149 ( 0.000 5.184 -0.712) 5.233 2.181 ( 0.000 3.782 0.195) 3.787 2.197 ( 0.000 4.906 -1.114) 5.031 2.823 ( 0.000 -9.104 0.256) 9.108 2.860 ( 0.000 -4.506 -3.596) 5.765 2.962 ( 0.000 -1.251 1.284) 1.793 3.014 ( 0.000 -2.435 -2.510) 3.497 3.131 ( 0.000 10.255 3.971) 10.997 3.195 ( 0.000 12.206 -1.639) 12.316 3.802 ( 0.000 1.603 1.382) 2.116 3.815 ( 0.000 6.177 0.069) 6.177 4.096 ( 0.000 11.113 2.593) 11.412 4.184 ( 0.000 8.683 -4.082) 9.594 4.195 ( 0.000 3.259 5.104) 6.056 4.333 ( 0.000 1.250 -6.372) 6.494 4.535 ( 0.000 1.471 1.703) 2.250 4.556 ( 0.000 1.857 -0.517) 1.928 4.679 ( 0.000 -2.875 3.253) 4.342 4.744 ( 0.000 -4.519 -2.041) 4.958 5.502 ( 0.000 -4.060 1.844) 4.459 5.551 ( 0.000 -3.028 -2.172) 3.726 5.651 ( 0.000 -1.586 1.143) 1.954 5.662 ( 0.000 -4.436 1.736) 4.763 5.685 ( 0.000 -2.284 -0.263) 2.299 5.718 ( 0.000 -5.510 -1.612) 5.741 5.957 ( 0.000 0.573 -0.672) 0.883 5.966 ( 0.000 0.373 -1.612) 1.655 6.179 ( 0.000 0.979 1.441) 1.742 6.207 ( 0.000 1.812 -0.056) 1.813 6.230 ( 0.000 1.327 1.099) 1.723 6.252 ( 0.000 1.269 -0.266) 1.297 6.345 ( 0.000 3.158 1.539) 3.513 6.402 ( 0.000 2.231 -2.839) 3.611 6.486 ( 0.000 -0.655 0.635) 0.912 6.500 ( 0.000 -0.557 -0.376) 0.672 ======================= Grid point 154 (57/70) ======================= q-point: ( 0.12 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 1.635 7.971 3.937) 9.039 1.214 ( 1.757 8.146 -3.803) 9.160 1.266 ( 1.522 2.351 4.551) 5.343 1.308 ( 2.024 4.624 6.071) 7.895 1.361 ( 1.877 0.786 -2.699) 3.380 1.466 ( -0.610 3.638 -4.317) 5.678 1.714 ( -0.638 -0.909 0.442) 1.195 1.739 ( 0.561 -0.969 -0.304) 1.160 1.779 ( -2.355 6.160 1.168) 6.697 1.827 ( -1.141 2.156 -1.205) 2.721 1.913 ( -1.875 3.441 1.236) 4.109 1.944 ( -0.798 4.700 -0.831) 4.839 2.101 ( -2.640 1.363 1.482) 3.320 2.121 ( -3.676 4.085 0.542) 5.522 2.131 ( -4.046 4.392 -0.263) 5.977 2.154 ( -3.110 1.985 -1.716) 4.069 2.814 ( -0.047 -5.429 1.722) 5.696 2.883 ( 1.406 -3.280 -4.394) 5.660 2.958 ( -0.353 -2.703 0.732) 2.822 3.006 ( -0.545 -0.685 -2.689) 2.828 3.175 ( 4.751 8.534 5.445) 11.183 3.273 ( 6.403 11.389 -2.989) 13.403 3.777 ( -2.080 4.793 1.675) 5.486 3.802 ( -1.290 4.968 -0.334) 5.144 4.100 ( -0.261 8.054 2.239) 8.363 4.146 ( -2.550 3.804 0.884) 4.664 4.237 ( 2.793 7.020 0.372) 7.565 4.333 ( 0.273 2.090 -5.993) 6.353 4.539 ( 0.372 1.424 1.909) 2.411 4.564 ( 0.744 1.931 -0.563) 2.144 4.663 ( -1.426 -1.927 2.711) 3.619 4.719 ( -2.322 -3.480 -1.797) 4.553 5.513 ( 1.092 -4.094 1.639) 4.543 5.557 ( 0.614 -2.903 -1.922) 3.535 5.626 ( -1.030 -3.047 1.647) 3.614 5.660 ( -0.910 -3.853 -1.024) 4.089 5.726 ( 3.956 -2.369 1.349) 4.804 5.755 ( 3.065 -3.750 -0.859) 4.919 5.947 ( -0.804 1.064 -0.292) 1.365 5.967 ( 0.160 0.597 -2.111) 2.200 6.184 ( 0.451 0.586 1.366) 1.553 6.200 ( -0.769 1.339 0.343) 1.582 6.222 ( -0.665 1.100 1.834) 2.240 6.262 ( 0.929 1.099 -1.357) 1.978 6.337 ( -0.860 3.054 1.543) 3.528 6.393 ( -0.961 2.040 -2.836) 3.623 6.467 ( -1.787 -0.630 0.865) 2.083 6.485 ( -1.463 -0.454 -0.546) 1.626 ======================= Grid point 155 (58/70) ======================= q-point: ( 0.25 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 2.520 4.816 3.711) 6.582 1.253 ( 2.065 6.222 -4.487) 7.945 1.315 ( 2.899 1.152 5.398) 6.235 1.367 ( 3.249 2.451 3.558) 5.406 1.406 ( 2.661 -0.102 -2.185) 3.445 1.462 ( 1.075 3.183 -3.985) 5.212 1.703 ( -3.271 1.225 2.990) 4.598 1.716 ( 0.181 0.490 1.638) 1.719 1.755 ( -0.968 1.009 -1.458) 2.020 1.788 ( -1.919 0.422 -3.634) 4.131 1.877 ( -1.787 1.650 1.909) 3.092 1.913 ( -2.348 2.968 -1.389) 4.032 2.008 ( -5.300 3.146 1.999) 6.479 2.016 ( -5.453 1.914 0.908) 5.850 2.061 ( -4.005 1.244 0.368) 4.210 2.096 ( -2.782 1.449 -1.920) 3.678 2.823 ( 0.624 -4.069 2.781) 4.968 2.895 ( -0.438 -2.754 -1.546) 3.189 2.959 ( 0.722 -0.578 -1.896) 2.110 3.002 ( 0.080 -1.026 -3.346) 3.501 3.297 ( 7.020 8.309 5.716) 12.288 3.411 ( 7.057 10.907 -3.720) 13.513 3.730 ( -2.670 7.416 2.312) 8.214 3.771 ( -1.789 5.998 -0.929) 6.328 4.065 ( -2.971 1.974 1.878) 4.031 4.089 ( -3.118 2.127 0.735) 3.845 4.296 ( 2.921 6.700 -0.416) 7.321 4.348 ( 1.052 3.689 -4.684) 6.054 4.547 ( 0.446 1.421 2.458) 2.874 4.582 ( 0.980 2.184 -0.714) 2.498 4.633 ( -1.497 0.143 1.419) 2.068 4.665 ( -2.847 -1.111 -1.014) 3.220 5.541 ( 1.641 -4.102 1.120) 4.558 5.574 ( 0.983 -2.628 -1.390) 3.131 5.612 ( -0.445 -3.426 1.530) 3.778 5.644 ( -0.709 -4.610 -0.994) 4.769 5.815 ( 4.506 -0.765 0.874) 4.654 5.831 ( 4.576 -1.840 -0.208) 4.936 5.934 ( -0.217 1.661 0.614) 1.784 5.978 ( 1.043 0.609 -2.987) 3.222 6.176 ( -1.577 0.535 0.893) 1.890 6.187 ( -0.612 0.796 0.003) 1.004 6.216 ( 0.401 -0.063 3.317) 3.342 6.280 ( 0.596 1.121 -2.054) 2.415 6.312 ( -1.502 2.502 1.345) 3.213 6.361 ( -2.364 0.634 -2.161) 3.265 6.424 ( -2.256 0.076 0.634) 2.344 6.444 ( -2.528 -0.268 -0.755) 2.652 ======================= Grid point 156 (59/70) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 3.631 2.348 2.954) 5.237 1.296 ( 2.102 3.414 -3.931) 5.615 1.343 ( -0.362 1.999 2.771) 3.436 1.381 ( -1.253 0.599 -0.437) 1.455 1.497 ( 5.769 -0.704 0.529) 5.836 1.529 ( 4.910 0.465 -1.457) 5.143 1.638 ( -1.760 1.425 2.344) 3.259 1.694 ( -3.758 1.488 -2.209) 4.606 1.742 ( -1.394 -1.042 0.525) 1.817 1.752 ( -0.337 -0.345 0.222) 0.531 1.851 ( -2.110 -0.264 0.712) 2.242 1.869 ( -1.104 -1.404 -0.730) 1.930 1.910 ( -3.895 2.304 1.470) 4.758 1.939 ( -1.761 2.242 -0.761) 2.951 1.984 ( -3.092 1.001 2.391) 4.035 2.040 ( -3.049 0.754 -1.890) 3.665 2.834 ( 0.547 -4.088 3.040) 5.124 2.874 ( -1.394 -3.809 1.298) 4.258 2.979 ( 1.050 -0.087 -3.901) 4.041 3.003 ( -0.104 -1.286 -4.114) 4.312 3.437 ( 6.873 9.716 5.108) 12.951 3.538 ( 5.486 10.787 -3.102) 12.493 3.670 ( -3.350 8.853 3.244) 10.006 3.727 ( -2.774 7.812 -1.300) 8.392 4.010 ( -2.033 -0.274 1.305) 2.431 4.028 ( -2.678 0.129 0.331) 2.702 4.342 ( 1.636 5.197 -1.600) 5.678 4.365 ( 0.435 3.798 -3.634) 5.275 4.558 ( 0.739 1.718 2.761) 3.335 4.597 ( 0.405 2.050 -0.356) 2.120 4.607 ( -1.126 2.367 0.139) 2.625 4.620 ( -1.369 1.220 -0.069) 1.835 5.572 ( 1.310 -3.687 0.642) 3.965 5.592 ( 0.606 -2.215 -0.829) 2.441 5.608 ( 0.119 -4.379 1.153) 4.530 5.631 ( -0.608 -5.045 -0.664) 5.125 5.889 ( 2.790 1.587 0.568) 3.259 5.908 ( 1.836 2.080 -0.927) 2.925 5.958 ( 3.254 -0.046 1.719) 3.680 6.008 ( 1.777 -0.148 -2.578) 3.134 6.145 ( -1.157 0.045 1.167) 1.644 6.170 ( -0.735 0.782 -0.399) 1.146 6.229 ( 0.240 -0.007 2.008) 2.023 6.266 ( -1.765 1.355 -0.342) 2.251 6.283 ( -1.754 1.540 0.864) 2.488 6.319 ( -1.069 -2.800 -0.752) 3.090 6.383 ( -1.809 1.236 -0.646) 2.284 6.397 ( -1.882 0.442 -1.079) 2.213 ======================= Grid point 157 (60/70) ======================= q-point: (-0.50 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -3.539 1.142 1.298) 3.939 1.287 ( 3.539 1.142 1.298) 3.939 1.348 ( -1.802 2.047 -1.444) 3.086 1.348 ( 1.802 2.047 -1.444) 3.086 1.580 ( -1.881 0.909 0.467) 2.140 1.580 ( 1.881 0.909 0.467) 2.140 1.652 ( -1.946 -0.822 0.022) 2.112 1.652 ( 1.946 -0.822 0.022) 2.112 1.714 ( -4.682 -1.453 -0.133) 4.904 1.714 ( 4.682 -1.453 -0.133) 4.904 1.831 ( -2.402 0.063 -0.255) 2.416 1.831 ( 2.402 0.063 -0.255) 2.416 1.910 ( -1.955 0.178 2.442) 3.133 1.910 ( 1.955 0.178 2.442) 3.133 1.979 ( -2.591 1.254 -1.345) 3.178 1.979 ( 2.591 1.254 -1.345) 3.178 2.849 ( -1.032 -4.079 2.544) 4.916 2.849 ( 1.032 -4.079 2.544) 4.916 2.996 ( -0.604 -0.998 -4.353) 4.506 2.996 ( 0.604 -0.998 -4.353) 4.506 3.557 ( -4.698 10.578 3.244) 12.021 3.557 ( 4.698 10.578 3.244) 12.021 3.661 ( -3.531 8.989 -0.964) 9.706 3.661 ( 3.531 8.989 -0.964) 9.706 3.995 ( -0.533 -0.623 0.540) 0.982 3.995 ( 0.533 -0.623 0.540) 0.982 4.363 ( -0.556 3.921 -2.747) 4.820 4.363 ( 0.556 3.921 -2.747) 4.820 4.578 ( -1.260 1.899 1.921) 2.981 4.578 ( 1.260 1.899 1.921) 2.981 4.607 ( -0.311 2.799 -0.587) 2.877 4.607 ( 0.311 2.799 -0.587) 2.877 5.590 ( -0.578 -2.765 0.346) 2.846 5.590 ( 0.578 -2.765 0.346) 2.846 5.619 ( -0.678 -5.006 -0.191) 5.055 5.619 ( 0.678 -5.006 -0.191) 5.055 5.919 ( -0.332 2.960 -0.168) 2.983 5.919 ( 0.332 2.960 -0.168) 2.983 6.017 ( -1.595 -0.105 0.095) 1.601 6.017 ( 1.595 -0.105 0.095) 1.601 6.150 ( -1.521 -0.124 0.147) 1.533 6.150 ( 1.521 -0.124 0.147) 1.533 6.226 ( -1.183 1.490 -0.328) 1.930 6.226 ( 1.183 1.490 -0.328) 1.930 6.292 ( -1.761 -2.255 1.724) 3.340 6.292 ( 1.761 -2.255 1.724) 3.340 6.372 ( -0.634 1.288 -1.646) 2.184 6.372 ( 0.634 1.288 -1.646) 2.184 ======================= Grid point 162 (61/70) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 3.444 3.247) 4.733 1.282 ( 0.000 -0.359 -1.208) 1.260 1.339 ( 0.000 8.185 4.296) 9.244 1.349 ( 0.000 2.678 0.566) 2.737 1.370 ( 0.000 1.631 3.874) 4.204 1.517 ( 0.000 -0.887 -5.206) 5.281 1.678 ( 0.000 -2.821 -0.926) 2.969 1.732 ( 0.000 0.799 -3.765) 3.848 1.835 ( 0.000 -1.942 2.612) 3.255 1.866 ( 0.000 -2.566 -0.524) 2.619 2.008 ( 0.000 5.120 1.183) 5.255 2.050 ( 0.000 4.043 -1.871) 4.455 2.148 ( 0.000 2.199 2.637) 3.433 2.197 ( 0.000 0.830 -1.259) 1.508 2.242 ( 0.000 1.820 0.396) 1.863 2.253 ( 0.000 0.913 -0.486) 1.034 2.673 ( 0.000 -5.297 0.560) 5.326 2.743 ( 0.000 -5.091 -5.203) 7.279 2.938 ( 0.000 -1.228 2.200) 2.520 2.956 ( 0.000 -2.711 1.166) 2.951 3.377 ( 0.000 11.791 1.584) 11.897 3.415 ( 0.000 9.853 -1.229) 9.929 3.884 ( 0.000 6.625 2.615) 7.123 3.943 ( 0.000 6.853 -1.961) 7.128 4.271 ( 0.000 3.929 1.826) 4.333 4.312 ( 0.000 10.021 2.676) 10.372 4.342 ( 0.000 -0.441 -3.835) 3.860 4.375 ( 0.000 9.558 -2.493) 9.878 4.549 ( 0.000 0.299 1.629) 1.656 4.581 ( 0.000 0.398 -1.030) 1.104 4.624 ( 0.000 -2.316 1.738) 2.896 4.664 ( 0.000 -3.694 -1.434) 3.963 5.440 ( 0.000 -2.097 2.245) 3.072 5.494 ( 0.000 -2.731 -2.174) 3.491 5.577 ( 0.000 -4.142 1.312) 4.344 5.594 ( 0.000 -4.612 -0.113) 4.614 5.647 ( 0.000 -1.376 0.064) 1.377 5.652 ( 0.000 -1.245 -0.342) 1.292 5.968 ( 0.000 0.582 -0.817) 1.003 5.974 ( 0.000 0.363 -1.318) 1.367 6.204 ( 0.000 1.486 2.062) 2.542 6.234 ( 0.000 0.948 1.107) 1.458 6.260 ( 0.000 1.540 -0.793) 1.732 6.274 ( 0.000 0.970 -0.543) 1.111 6.401 ( 0.000 2.559 1.027) 2.757 6.438 ( 0.000 1.420 -1.936) 2.401 6.482 ( 0.000 0.095 0.619) 0.626 6.495 ( 0.000 -0.129 -0.322) 0.347 ======================= Grid point 163 (62/70) ======================= q-point: ( 0.12 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.609 3.119 3.705) 4.881 1.286 ( 0.525 -0.444 -1.821) 1.947 1.351 ( 1.207 7.499 4.156) 8.658 1.377 ( 0.712 1.308 3.766) 4.050 1.382 ( 2.547 2.750 -0.133) 3.751 1.506 ( -0.973 -0.762 -4.847) 5.002 1.672 ( -0.364 -2.371 -0.491) 2.448 1.728 ( -0.344 0.197 -3.388) 3.411 1.825 ( -1.198 -1.419 2.156) 2.845 1.848 ( -1.853 -2.257 -0.237) 2.929 1.954 ( -4.464 3.166 1.290) 5.623 2.004 ( -4.260 1.593 -2.672) 5.275 2.136 ( -1.791 2.167 1.618) 3.243 2.161 ( -3.721 0.051 -0.038) 3.722 2.180 ( -5.837 0.966 0.301) 5.924 2.191 ( -4.650 1.976 -0.235) 5.058 2.698 ( 2.177 -4.172 1.484) 4.934 2.785 ( 3.286 -4.577 -5.547) 7.907 2.919 ( -1.441 -1.468 2.836) 3.503 2.963 ( 0.246 -2.951 -0.268) 2.974 3.415 ( 4.194 12.298 3.050) 13.346 3.483 ( 5.859 9.463 -2.255) 11.356 3.885 ( 0.006 7.049 2.354) 7.432 3.935 ( -0.731 7.351 -1.554) 7.549 4.223 ( -4.156 4.233 1.038) 6.022 4.249 ( -4.469 5.371 -0.068) 6.987 4.379 ( 1.869 2.870 -0.990) 3.565 4.399 ( 1.813 8.033 -1.841) 8.438 4.551 ( 0.125 0.151 1.602) 1.614 4.582 ( 0.212 -0.474 -0.960) 1.091 4.629 ( 0.449 -1.140 1.346) 1.820 4.661 ( -0.304 -2.356 -1.155) 2.642 5.451 ( 1.105 -2.028 2.146) 3.153 5.504 ( 0.880 -2.567 -2.062) 3.409 5.566 ( -0.612 -3.110 0.940) 3.306 5.581 ( -0.874 -4.026 -0.272) 4.128 5.691 ( 4.282 -1.327 0.438) 4.504 5.699 ( 3.923 -2.022 -0.167) 4.417 5.966 ( -0.179 0.857 -0.581) 1.051 5.979 ( 0.458 0.485 -1.698) 1.825 6.199 ( -0.512 0.935 2.147) 2.397 6.222 ( -1.202 0.782 0.794) 1.639 6.248 ( -0.995 1.419 0.359) 1.770 6.278 ( 0.231 0.505 -1.494) 1.594 6.393 ( -0.873 2.629 1.064) 2.967 6.428 ( -1.205 1.496 -1.656) 2.537 6.466 ( -1.440 0.199 0.606) 1.575 6.481 ( -1.402 -0.150 -0.511) 1.500 ======================= Grid point 164 (63/70) ======================= q-point: ( 0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.939 2.917 3.782) 4.868 1.304 ( 1.231 -0.153 -2.979) 3.227 1.381 ( 1.417 4.219 3.665) 5.765 1.401 ( 2.177 0.817 2.332) 3.293 1.421 ( 0.713 2.738 -0.111) 2.832 1.494 ( 0.380 -0.339 -4.298) 4.328 1.674 ( 0.638 -1.591 0.477) 1.780 1.721 ( -0.419 -0.842 -1.716) 1.956 1.772 ( -3.947 0.369 0.905) 4.066 1.788 ( -4.303 -1.762 -0.133) 4.652 1.875 ( -2.787 -0.631 0.674) 2.936 1.909 ( -4.884 -1.850 -2.435) 5.762 2.045 ( -5.894 0.720 2.137) 6.310 2.070 ( -4.988 1.397 0.585) 5.213 2.076 ( -6.259 1.220 -0.213) 6.381 2.088 ( -4.339 -1.591 -0.486) 4.647 2.741 ( 1.854 -2.622 2.600) 4.132 2.837 ( 1.128 -2.837 -4.167) 5.166 2.894 ( -0.470 -2.920 2.152) 3.658 2.961 ( -0.415 -3.623 -2.124) 4.220 3.531 ( 6.948 12.447 3.917) 14.783 3.615 ( 6.953 9.251 -2.618) 11.864 3.881 ( -0.565 8.022 1.893) 8.262 3.917 ( -1.074 8.025 -0.722) 8.129 4.130 ( -4.735 4.182 0.561) 6.342 4.153 ( -4.876 4.359 -0.542) 6.563 4.404 ( 0.676 1.533 -0.451) 1.735 4.429 ( 0.904 5.136 -2.181) 5.653 4.555 ( 0.422 0.174 2.147) 2.195 4.591 ( 0.568 -1.160 -0.628) 1.436 4.638 ( 0.462 0.474 0.459) 0.806 4.655 ( -0.187 0.126 -0.830) 0.860 5.479 ( 1.585 -1.971 1.884) 3.154 5.525 ( 1.143 -2.328 -1.742) 3.124 5.557 ( -0.371 -2.485 0.603) 2.584 5.567 ( -0.444 -3.121 -0.220) 3.160 5.795 ( 5.680 -1.159 0.455) 5.815 5.801 ( 6.395 -1.158 0.082) 6.500 5.965 ( 0.173 1.373 -0.060) 1.386 5.992 ( 0.889 0.639 -2.368) 2.609 6.179 ( -1.694 -0.051 1.824) 2.490 6.194 ( -1.249 0.105 0.102) 1.257 6.228 ( -0.912 1.108 1.778) 2.285 6.279 ( -0.323 -0.675 -2.003) 2.138 6.366 ( -1.821 2.740 0.921) 3.416 6.385 ( -2.983 1.652 -0.213) 3.416 6.436 ( -1.569 0.517 -0.377) 1.694 6.443 ( -2.096 0.008 -0.634) 2.189 ======================= Grid point 165 (64/70) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 2.827 2.968 2.714) 4.916 1.330 ( 1.136 0.813 -3.069) 3.372 1.396 ( -0.180 2.907 1.208) 3.153 1.412 ( -1.282 2.464 -0.024) 2.777 1.467 ( 4.350 -1.653 1.513) 4.893 1.521 ( 2.275 -1.056 -2.225) 3.353 1.658 ( -3.100 -1.309 0.912) 3.487 1.685 ( -4.034 -0.448 -0.051) 4.059 1.726 ( 1.554 -0.406 -0.106) 1.609 1.739 ( -0.598 -1.911 -0.988) 2.233 1.808 ( -4.950 -1.804 0.590) 5.301 1.837 ( -1.248 -1.599 -0.871) 2.208 1.943 ( -4.755 0.708 1.048) 4.920 1.959 ( -4.876 -0.182 0.149) 4.882 1.979 ( -2.924 -1.886 1.225) 3.689 2.012 ( -3.373 -3.155 -0.667) 4.666 2.770 ( 1.162 -1.740 2.985) 3.645 2.824 ( -1.565 -1.316 1.321) 2.434 2.907 ( 1.102 -4.530 -2.638) 5.357 2.948 ( -0.893 -4.308 -3.185) 5.431 3.669 ( 6.640 11.862 3.600) 14.062 3.743 ( 5.674 9.199 -1.825) 10.962 3.853 ( -2.382 9.256 2.075) 9.781 3.890 ( -1.867 8.219 -0.214) 8.431 4.054 ( -2.633 4.383 0.010) 5.113 4.070 ( -3.263 4.322 -0.684) 5.459 4.409 ( 0.083 0.313 -0.817) 0.879 4.430 ( -0.651 1.765 -2.408) 3.056 4.571 ( 1.086 0.779 2.468) 2.806 4.598 ( 0.046 -0.500 0.489) 0.701 4.647 ( 0.442 1.279 -0.535) 1.455 4.655 ( 0.104 1.383 -1.012) 1.717 5.509 ( 1.274 -2.133 1.485) 2.895 5.539 ( -0.096 -2.739 -0.310) 2.758 5.555 ( 0.365 -1.820 -0.339) 1.887 5.564 ( -0.013 -2.271 -0.455) 2.316 5.909 ( 5.242 0.568 0.781) 5.330 5.927 ( 5.616 0.165 -0.477) 5.639 5.976 ( 1.072 1.501 0.675) 1.964 6.012 ( 1.153 0.467 -2.278) 2.595 6.141 ( -1.758 -0.422 1.679) 2.467 6.175 ( -0.738 -0.629 -1.132) 1.490 6.208 ( -1.488 -0.734 2.003) 2.601 6.252 ( -2.457 -1.863 -1.291) 3.343 6.326 ( -2.167 2.357 0.487) 3.238 6.331 ( -1.634 2.715 0.618) 3.228 6.401 ( -1.338 0.469 -0.342) 1.458 6.413 ( -1.250 0.671 -1.048) 1.764 ======================= Grid point 166 (65/70) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -2.785 2.728 0.244) 3.906 1.320 ( 2.785 2.728 0.244) 3.906 1.388 ( -0.662 2.236 -0.524) 2.390 1.388 ( 0.662 2.236 -0.524) 2.390 1.550 ( -2.863 -2.775 1.475) 4.251 1.550 ( 2.863 -2.775 1.475) 4.251 1.625 ( -3.136 -2.645 -2.470) 4.788 1.625 ( 3.136 -2.645 -2.470) 4.788 1.716 ( -0.434 1.655 1.048) 2.006 1.716 ( 0.434 1.655 1.048) 2.006 1.807 ( -2.740 -1.812 -0.345) 3.303 1.807 ( 2.740 -1.812 -0.345) 3.303 1.896 ( -1.046 -1.553 1.242) 2.246 1.896 ( 1.046 -1.552 1.242) 2.246 1.964 ( -1.083 -2.887 -0.151) 3.087 1.964 ( 1.083 -2.887 -0.151) 3.087 2.794 ( -1.365 -1.387 2.681) 3.313 2.794 ( 1.365 -1.387 2.681) 3.313 2.928 ( -1.019 -4.617 -3.453) 5.855 2.928 ( 1.019 -4.617 -3.453) 5.855 3.782 ( -4.639 10.897 2.665) 12.139 3.782 ( 4.639 10.897 2.665) 12.139 3.836 ( -3.597 8.473 -0.432) 9.215 3.836 ( 3.597 8.473 -0.432) 9.215 4.032 ( -0.453 4.463 -0.594) 4.525 4.032 ( 0.453 4.463 -0.594) 4.525 4.415 ( -0.584 0.260 -1.696) 1.812 4.415 ( 0.584 0.260 -1.696) 1.812 4.591 ( -0.779 0.490 1.746) 1.974 4.591 ( 0.779 0.490 1.746) 1.974 4.654 ( -0.241 1.490 -1.093) 1.864 4.654 ( 0.241 1.490 -1.093) 1.864 5.529 ( -0.764 -2.475 0.890) 2.739 5.529 ( 0.764 -2.475 0.890) 2.739 5.562 ( -0.213 -1.888 -0.736) 2.037 5.562 ( 0.213 -1.888 -0.736) 2.037 5.970 ( -0.654 2.300 -0.130) 2.395 5.970 ( 0.654 2.300 -0.130) 2.395 6.022 ( -1.523 0.392 -0.032) 1.573 6.022 ( 1.523 0.392 -0.032) 1.573 6.139 ( -2.329 -0.771 1.159) 2.714 6.139 ( 2.329 -0.771 1.159) 2.714 6.202 ( -1.939 -2.607 -1.500) 3.578 6.202 ( 1.939 -2.607 -1.500) 3.578 6.310 ( -0.509 2.763 1.335) 3.110 6.310 ( 0.509 2.763 1.335) 3.110 6.394 ( -0.504 0.661 -0.948) 1.260 6.394 ( 0.504 0.661 -0.948) 1.260 ======================= Grid point 171 (66/70) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 1.819 0.205) 1.830 1.301 ( 0.000 4.055 -1.205) 4.230 1.354 ( 0.000 -1.906 1.956) 2.731 1.404 ( 0.000 0.764 -1.559) 1.736 1.447 ( 0.000 -3.364 -2.783) 4.366 1.460 ( 0.000 1.676 -3.459) 3.843 1.654 ( 0.000 2.298 4.811) 5.332 1.754 ( 0.000 -0.084 -2.712) 2.713 1.763 ( 0.000 -5.389 1.827) 5.691 1.786 ( 0.000 -2.168 0.586) 2.246 2.092 ( 0.000 2.635 -0.162) 2.640 2.103 ( 0.000 1.300 -0.953) 1.612 2.194 ( 0.000 1.806 0.693) 1.934 2.205 ( 0.000 0.214 -0.281) 0.353 2.252 ( 0.000 -0.357 0.700) 0.786 2.254 ( 0.000 -0.192 0.616) 0.645 2.631 ( 0.000 0.592 0.228) 0.634 2.670 ( 0.000 -2.885 -2.839) 4.048 2.921 ( 0.000 -0.495 3.651) 3.685 2.922 ( 0.000 -0.795 3.654) 3.739 3.541 ( 0.000 4.704 -1.232) 4.863 3.551 ( 0.000 3.639 -1.927) 4.118 4.017 ( 0.000 5.646 0.776) 5.700 4.050 ( 0.000 2.827 -1.810) 3.357 4.311 ( 0.000 0.122 0.240) 0.269 4.316 ( 0.000 -1.325 -0.175) 1.337 4.473 ( 0.000 6.289 2.106) 6.632 4.519 ( 0.000 3.386 -1.704) 3.791 4.558 ( 0.000 1.671 0.459) 1.733 4.570 ( 0.000 -0.603 -0.590) 0.844 4.597 ( 0.000 -3.291 0.144) 3.294 4.600 ( 0.000 -1.023 -0.123) 1.030 5.424 ( 0.000 0.434 1.069) 1.154 5.449 ( 0.000 -1.889 -0.911) 2.097 5.512 ( 0.000 -1.978 0.647) 2.081 5.518 ( 0.000 -2.513 0.209) 2.521 5.633 ( 0.000 -0.273 0.052) 0.278 5.635 ( 0.000 -0.480 -0.117) 0.494 5.977 ( 0.000 0.281 -1.024) 1.062 5.979 ( 0.000 0.104 -1.168) 1.173 6.231 ( 0.000 1.120 2.025) 2.314 6.243 ( 0.000 -0.094 1.665) 1.668 6.283 ( 0.000 0.722 -1.202) 1.402 6.287 ( 0.000 0.285 -0.901) 0.945 6.442 ( 0.000 1.512 0.369) 1.556 6.455 ( 0.000 0.195 -0.714) 0.740 6.486 ( 0.000 0.233 0.251) 0.342 6.491 ( 0.000 -0.284 -0.122) 0.309 ======================= Grid point 172 (67/70) ======================= q-point: ( 0.12 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.327 2.628 -0.198) 2.656 1.294 ( -0.191 4.034 -0.618) 4.086 1.352 ( -0.001 -2.739 1.525) 3.135 1.415 ( -0.403 -5.166 -3.666) 6.347 1.447 ( 1.785 3.515 -0.467) 3.970 1.485 ( 1.634 1.510 -3.184) 3.884 1.648 ( -0.526 1.493 4.590) 4.855 1.747 ( -0.886 1.429 -2.569) 3.071 1.748 ( -1.386 -6.698 2.382) 7.242 1.780 ( -0.714 -2.196 -0.028) 2.310 2.012 ( -6.773 1.899 -0.606) 7.060 2.023 ( -6.864 0.469 -1.581) 7.059 2.154 ( -4.514 -0.002 0.690) 4.567 2.158 ( -4.668 -0.212 0.296) 4.683 2.201 ( -4.065 1.190 1.211) 4.405 2.212 ( -4.089 0.209 0.221) 4.100 2.673 ( 3.406 1.151 0.723) 3.667 2.717 ( 3.723 -2.869 -2.717) 5.429 2.904 ( -1.403 -0.062 3.644) 3.905 2.918 ( -0.661 -1.524 2.661) 3.137 3.591 ( 4.873 5.313 -0.452) 7.223 3.611 ( 5.426 3.153 -1.942) 6.569 4.018 ( 0.035 5.394 0.517) 5.419 4.047 ( -0.353 2.915 -1.729) 3.407 4.275 ( -2.906 1.550 0.864) 3.405 4.300 ( -1.889 -0.221 -1.317) 2.313 4.435 ( -2.848 3.283 2.856) 5.200 4.492 ( -2.564 -0.831 -1.888) 3.291 4.568 ( 0.791 2.307 0.354) 2.464 4.576 ( 1.090 1.642 -0.272) 1.989 4.615 ( 1.301 -0.977 0.265) 1.649 4.624 ( 1.515 -1.717 -0.337) 2.314 5.437 ( 1.225 0.469 0.995) 1.646 5.461 ( 1.135 -1.782 -0.910) 2.300 5.515 ( 0.217 -1.649 0.449) 1.723 5.519 ( 0.132 -2.000 0.150) 2.010 5.673 ( 3.982 -0.465 0.121) 4.011 5.675 ( 3.878 -0.598 0.015) 3.924 5.979 ( 0.201 0.464 -0.941) 1.068 5.983 ( 0.462 0.005 -1.336) 1.413 6.218 ( -1.278 0.881 1.958) 2.499 6.228 ( -1.428 -0.141 1.375) 1.988 6.272 ( -0.963 0.914 -0.567) 1.444 6.282 ( -0.540 -0.125 -1.132) 1.260 6.435 ( -0.666 1.658 0.419) 1.835 6.449 ( -0.710 0.455 -0.676) 1.080 6.468 ( -1.616 0.112 0.321) 1.652 6.475 ( -1.545 -0.447 -0.227) 1.624 ======================= Grid point 173 (68/70) ======================= q-point: ( 0.25 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 1.033 5.246 0.057) 5.347 1.311 ( 1.657 1.618 -0.931) 2.496 1.362 ( 1.276 -2.962 0.756) 3.313 1.403 ( -0.139 -4.378 -2.545) 5.066 1.494 ( 2.098 2.952 -1.041) 3.768 1.514 ( 0.993 4.005 -1.891) 4.539 1.636 ( -0.811 -1.471 3.235) 3.645 1.706 ( -2.743 -5.984 2.260) 6.959 1.725 ( -1.207 1.261 -2.048) 2.691 1.754 ( -2.016 -1.470 -0.838) 2.632 1.875 ( -5.988 0.317 -0.879) 6.061 1.882 ( -6.396 -0.715 -1.656) 6.645 2.039 ( -6.450 -0.637 1.979) 6.776 2.044 ( -6.008 -1.413 1.593) 6.374 2.095 ( -6.643 1.052 0.076) 6.726 2.103 ( -6.727 0.456 -0.580) 6.767 2.736 ( 2.575 1.706 1.523) 3.444 2.784 ( 2.672 -2.762 -2.252) 4.455 2.870 ( -1.919 0.254 3.261) 3.793 2.897 ( -1.299 -2.523 1.088) 3.039 3.713 ( 6.826 5.636 0.386) 8.860 3.739 ( 6.850 2.886 -1.510) 7.585 4.013 ( -0.666 4.586 0.059) 4.635 4.033 ( -1.085 2.826 -1.450) 3.357 4.214 ( -2.817 4.709 1.166) 5.610 4.249 ( -2.916 3.724 -1.878) 5.089 4.382 ( -2.300 -1.711 3.059) 4.193 4.434 ( -3.069 -4.314 -1.262) 5.443 4.589 ( 1.161 2.727 0.285) 2.977 4.599 ( 1.148 2.005 -0.445) 2.352 4.637 ( 0.853 -0.704 0.174) 1.120 4.647 ( 0.829 -1.140 -0.444) 1.477 5.467 ( 1.610 0.509 0.811) 1.873 5.488 ( 1.418 -1.470 -0.888) 2.227 5.519 ( 0.124 -1.117 0.363) 1.181 5.523 ( 0.268 -1.455 -0.032) 1.480 5.780 ( 6.524 -0.309 0.296) 6.538 5.784 ( 6.771 -0.617 0.040) 6.799 5.986 ( 0.599 0.843 -0.700) 1.249 5.997 ( 0.886 -0.180 -1.587) 1.827 6.182 ( -2.223 0.387 1.521) 2.721 6.191 ( -2.155 -0.399 0.668) 2.291 6.249 ( -1.313 1.007 0.299) 1.681 6.265 ( -1.210 -0.701 -0.891) 1.658 6.412 ( -2.058 1.825 0.264) 2.763 6.416 ( -2.277 1.450 0.076) 2.701 6.435 ( -2.058 -0.550 -0.067) 2.131 6.439 ( -1.286 -0.623 -0.317) 1.463 ======================= Grid point 174 (69/70) ======================= q-point: ( 0.38 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 2.895 4.808 0.175) 5.615 1.356 ( 2.682 2.141 -1.351) 3.688 1.406 ( 2.813 -2.560 -0.063) 3.804 1.419 ( 1.589 -1.886 -1.020) 2.669 1.507 ( -0.981 3.726 -0.175) 3.857 1.517 ( -0.458 3.206 -1.985) 3.798 1.592 ( -3.499 -3.882 1.028) 5.326 1.638 ( -4.263 -5.428 -1.799) 7.132 1.721 ( 1.054 0.826 0.446) 1.412 1.729 ( 0.765 0.343 -0.307) 0.893 1.791 ( -2.906 -0.471 0.323) 2.962 1.800 ( -1.793 -1.643 -0.258) 2.446 1.928 ( -4.479 -1.866 1.951) 5.230 1.931 ( -4.969 -2.283 1.062) 5.571 1.956 ( -6.918 0.545 -0.196) 6.942 1.968 ( -5.950 -0.832 -0.572) 6.035 2.773 ( 1.321 1.802 2.044) 3.029 2.816 ( 0.208 -0.817 -0.657) 1.069 2.837 ( -0.747 -1.442 1.818) 2.438 2.870 ( -1.344 -3.243 -0.106) 3.512 3.840 ( 5.700 5.178 0.574) 7.722 3.863 ( 5.455 2.761 -0.988) 6.193 3.987 ( -2.031 3.915 -0.051) 4.411 4.003 ( -2.002 2.459 -1.091) 3.354 4.175 ( -1.002 7.872 1.038) 8.003 4.199 ( -1.996 7.798 -0.769) 8.086 4.348 ( -1.092 -5.633 1.687) 5.981 4.378 ( -2.452 -6.318 -0.627) 6.806 4.610 ( 0.883 2.463 0.265) 2.630 4.618 ( 0.619 2.116 -0.153) 2.210 4.650 ( 0.486 -0.894 -0.319) 1.067 4.658 ( 0.244 -1.040 -0.667) 1.259 5.495 ( 1.087 0.472 0.570) 1.315 5.509 ( 0.481 -0.525 -0.442) 0.838 5.523 ( 0.357 -1.291 0.067) 1.341 5.528 ( 0.189 -1.407 -0.253) 1.442 5.917 ( 6.780 0.358 0.511) 6.809 5.924 ( 6.894 -0.352 0.022) 6.903 6.003 ( 1.015 1.189 -0.260) 1.585 6.017 ( 1.120 -0.186 -1.399) 1.802 6.137 ( -2.062 0.232 0.983) 2.296 6.152 ( -1.502 -1.229 -0.319) 1.967 6.209 ( -3.185 0.511 0.574) 3.276 6.224 ( -3.138 -1.028 -0.585) 3.353 6.368 ( -1.486 1.793 0.467) 2.375 6.378 ( -1.348 1.597 -0.204) 2.100 6.402 ( -1.302 -0.166 0.475) 1.396 6.413 ( -1.326 -0.618 -0.405) 1.518 ======================= Grid point 175 (70/70) ======================= q-point: (-0.50 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -1.045 4.024 -0.504) 4.188 1.392 ( 1.045 4.024 -0.504) 4.188 1.431 ( -0.114 1.249 -0.748) 1.461 1.431 ( 0.114 1.249 -0.748) 1.461 1.508 ( -1.795 -0.591 0.297) 1.913 1.508 ( 1.795 -0.591 0.297) 1.913 1.558 ( -2.598 -4.030 -2.219) 5.283 1.558 ( 2.598 -4.030 -2.219) 5.283 1.748 ( -1.079 1.486 1.086) 2.134 1.748 ( 1.079 1.486 1.086) 2.134 1.776 ( -1.635 -1.393 0.016) 2.148 1.776 ( 1.635 -1.393 0.016) 2.148 1.866 ( -0.294 -0.680 0.538) 0.916 1.866 ( 0.294 -0.680 0.538) 0.916 1.894 ( -0.980 -3.324 0.101) 3.467 1.894 ( 0.980 -3.324 0.101) 3.467 2.796 ( -1.238 1.566 2.151) 2.935 2.796 ( 1.238 1.566 2.151) 2.935 2.847 ( -0.973 -3.511 -0.678) 3.705 2.847 ( 0.973 -3.511 -0.678) 3.705 3.931 ( -3.332 4.317 0.328) 5.463 3.931 ( 3.332 4.317 0.328) 5.463 3.951 ( -3.159 2.446 -0.932) 4.102 3.951 ( 3.159 2.446 -0.932) 4.102 4.173 ( -0.646 9.412 0.529) 9.449 4.173 ( 0.646 9.412 0.529) 9.449 4.344 ( -0.802 -7.144 0.173) 7.191 4.344 ( 0.802 -7.144 0.173) 7.191 4.621 ( -0.232 2.281 0.202) 2.302 4.621 ( 0.232 2.281 0.202) 2.302 4.658 ( -0.245 -1.079 -0.735) 1.328 4.658 ( 0.245 -1.079 -0.735) 1.328 5.509 ( -0.368 0.270 0.261) 0.526 5.509 ( 0.368 0.270 0.261) 0.526 5.529 ( -0.150 -1.544 -0.359) 1.593 5.529 ( 0.150 -1.544 -0.359) 1.593 6.007 ( -1.101 1.477 0.055) 1.843 6.007 ( 1.101 1.477 0.055) 1.843 6.024 ( -1.587 -0.276 0.065) 1.612 6.024 ( 1.587 -0.276 0.065) 1.612 6.133 ( -2.831 0.377 0.503) 2.899 6.133 ( 2.831 0.377 0.503) 2.899 6.156 ( -2.492 -1.938 -1.028) 3.320 6.156 ( 2.492 -1.938 -1.028) 3.320 6.361 ( -0.514 2.287 0.595) 2.418 6.361 ( 0.514 2.287 0.595) 2.418 6.392 ( -0.538 -0.836 -0.192) 1.012 6.392 ( 0.538 -0.836 -0.192) 1.012 =================== 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 3/14976 10.0 59.200 82.264 29.693 0.000 0.000 0.000 3/14976 20.0 18.314 32.059 9.401 0.000 0.000 -0.000 3/14976 30.0 10.236 17.712 5.322 0.000 0.000 -0.000 3/14976 40.0 6.908 11.698 3.599 0.000 0.000 -0.000 3/14976 50.0 5.155 8.598 2.688 0.000 0.000 -0.000 3/14976 60.0 4.095 6.765 2.137 0.000 0.000 -0.000 3/14976 70.0 3.394 5.571 1.773 0.000 0.000 -0.000 3/14976 80.0 2.898 4.737 1.515 0.000 0.000 -0.000 3/14976 90.0 2.531 4.124 1.324 0.000 0.000 -0.000 3/14976 100.0 2.247 3.655 1.176 0.000 0.000 -0.000 3/14976 110.0 2.022 3.284 1.059 0.000 0.000 -0.000 3/14976 120.0 1.839 2.983 0.963 0.000 0.000 -0.000 3/14976 130.0 1.687 2.734 0.884 0.000 0.000 -0.000 3/14976 140.0 1.559 2.524 0.817 0.000 0.000 -0.000 3/14976 150.0 1.449 2.345 0.759 0.000 0.000 -0.000 3/14976 160.0 1.354 2.190 0.710 0.000 0.000 -0.000 3/14976 170.0 1.271 2.054 0.666 0.000 0.000 -0.000 3/14976 180.0 1.197 1.935 0.628 0.000 0.000 -0.000 3/14976 190.0 1.132 1.829 0.594 0.000 0.000 -0.000 3/14976 200.0 1.074 1.735 0.563 0.000 0.000 -0.000 3/14976 210.0 1.021 1.649 0.536 0.000 0.000 -0.000 3/14976 220.0 0.974 1.572 0.511 0.000 0.000 -0.000 3/14976 230.0 0.930 1.502 0.488 0.000 0.000 -0.000 3/14976 240.0 0.891 1.438 0.467 0.000 0.000 -0.000 3/14976 250.0 0.855 1.379 0.448 0.000 0.000 -0.000 3/14976 260.0 0.821 1.325 0.431 0.000 0.000 -0.000 3/14976 270.0 0.790 1.275 0.415 0.000 0.000 -0.000 3/14976 280.0 0.762 1.229 0.400 0.000 0.000 -0.000 3/14976 290.0 0.735 1.186 0.386 0.000 0.000 -0.000 3/14976 300.0 0.710 1.146 0.373 0.000 0.000 -0.000 3/14976 310.0 0.687 1.108 0.360 0.000 0.000 -0.000 3/14976 320.0 0.665 1.073 0.349 0.000 0.000 -0.000 3/14976 330.0 0.645 1.040 0.338 0.000 0.000 -0.000 3/14976 340.0 0.626 1.009 0.328 0.000 0.000 -0.000 3/14976 350.0 0.608 0.980 0.319 0.000 0.000 -0.000 3/14976 360.0 0.591 0.953 0.310 0.000 0.000 -0.000 3/14976 370.0 0.575 0.927 0.302 0.000 0.000 -0.000 3/14976 380.0 0.559 0.902 0.294 0.000 0.000 -0.000 3/14976 390.0 0.545 0.879 0.286 0.000 0.000 -0.000 3/14976 400.0 0.531 0.857 0.279 0.000 0.000 -0.000 3/14976 410.0 0.518 0.836 0.272 0.000 0.000 -0.000 3/14976 420.0 0.506 0.816 0.265 0.000 0.000 -0.000 3/14976 430.0 0.494 0.797 0.259 0.000 0.000 -0.000 3/14976 440.0 0.483 0.778 0.253 0.000 0.000 -0.000 3/14976 450.0 0.472 0.761 0.248 0.000 0.000 -0.000 3/14976 460.0 0.462 0.744 0.242 0.000 0.000 -0.000 3/14976 470.0 0.452 0.729 0.237 0.000 0.000 -0.000 3/14976 480.0 0.442 0.713 0.232 0.000 0.000 -0.000 3/14976 490.0 0.433 0.699 0.227 0.000 0.000 -0.000 3/14976 500.0 0.425 0.685 0.223 0.000 0.000 -0.000 3/14976 510.0 0.416 0.671 0.218 0.000 0.000 -0.000 3/14976 520.0 0.408 0.658 0.214 0.000 0.000 -0.000 3/14976 530.0 0.401 0.646 0.210 0.000 0.000 -0.000 3/14976 540.0 0.393 0.634 0.206 0.000 0.000 -0.000 3/14976 550.0 0.386 0.622 0.203 0.000 0.000 -0.000 3/14976 560.0 0.379 0.611 0.199 0.000 0.000 -0.000 3/14976 570.0 0.372 0.600 0.195 0.000 0.000 -0.000 3/14976 580.0 0.366 0.590 0.192 0.000 0.000 -0.000 3/14976 590.0 0.360 0.580 0.189 0.000 0.000 -0.000 3/14976 600.0 0.354 0.570 0.186 0.000 0.000 -0.000 3/14976 610.0 0.348 0.561 0.183 0.000 0.000 -0.000 3/14976 620.0 0.342 0.552 0.180 0.000 0.000 -0.000 3/14976 630.0 0.337 0.543 0.177 0.000 0.000 -0.000 3/14976 640.0 0.332 0.535 0.174 0.000 0.000 -0.000 3/14976 650.0 0.326 0.526 0.171 0.000 0.000 -0.000 3/14976 660.0 0.322 0.518 0.169 0.000 0.000 -0.000 3/14976 670.0 0.317 0.511 0.166 0.000 0.000 -0.000 3/14976 680.0 0.312 0.503 0.164 0.000 0.000 -0.000 3/14976 690.0 0.308 0.496 0.161 0.000 0.000 -0.000 3/14976 700.0 0.303 0.489 0.159 0.000 0.000 -0.000 3/14976 710.0 0.299 0.482 0.157 0.000 0.000 -0.000 3/14976 720.0 0.295 0.475 0.155 0.000 0.000 -0.000 3/14976 730.0 0.291 0.469 0.153 0.000 0.000 -0.000 3/14976 740.0 0.287 0.462 0.151 0.000 0.000 -0.000 3/14976 750.0 0.283 0.456 0.149 0.000 0.000 -0.000 3/14976 760.0 0.279 0.450 0.147 0.000 0.000 -0.000 3/14976 770.0 0.276 0.444 0.145 0.000 0.000 -0.000 3/14976 780.0 0.272 0.438 0.143 0.000 0.000 -0.000 3/14976 790.0 0.269 0.433 0.141 0.000 0.000 -0.000 3/14976 800.0 0.265 0.427 0.139 0.000 0.000 -0.000 3/14976 810.0 0.262 0.422 0.137 0.000 0.000 -0.000 3/14976 820.0 0.259 0.417 0.136 0.000 0.000 -0.000 3/14976 830.0 0.256 0.412 0.134 0.000 0.000 -0.000 3/14976 840.0 0.253 0.407 0.133 0.000 0.000 -0.000 3/14976 850.0 0.250 0.402 0.131 0.000 0.000 -0.000 3/14976 860.0 0.247 0.398 0.130 0.000 0.000 -0.000 3/14976 870.0 0.244 0.393 0.128 0.000 0.000 -0.000 3/14976 880.0 0.241 0.389 0.127 0.000 0.000 -0.000 3/14976 890.0 0.238 0.384 0.125 0.000 0.000 -0.000 3/14976 900.0 0.236 0.380 0.124 0.000 0.000 -0.000 3/14976 910.0 0.233 0.376 0.122 0.000 0.000 -0.000 3/14976 920.0 0.231 0.372 0.121 0.000 0.000 -0.000 3/14976 930.0 0.228 0.368 0.120 0.000 0.000 -0.000 3/14976 940.0 0.226 0.364 0.118 0.000 0.000 -0.000 3/14976 950.0 0.223 0.360 0.117 0.000 0.000 -0.000 3/14976 960.0 0.221 0.356 0.116 0.000 0.000 -0.000 3/14976 970.0 0.219 0.353 0.115 0.000 0.000 -0.000 3/14976 980.0 0.216 0.349 0.114 0.000 0.000 -0.000 3/14976 990.0 0.214 0.345 0.112 0.000 0.000 -0.000 3/14976 1000.0 0.212 0.342 0.111 0.000 0.000 -0.000 3/14976 Thermal conductivity related properties were written into "kappa-m8133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:53:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|