# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6d18e1de-9f48-4afe-bdbd-5e2b3bb293db/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for AgTe3I / Pmna (53) / materials id 570431](https://mdr.nims.go.jp/datasets/8f95ac16-e5dd-4f52-b52e-7013884a616c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:55:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmna (53)Number of symmetry operations in supercell: 48------------------------------ primitive cell ------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 4.621191370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.722333649999998Atomic positions (fractional): *1 Ag 0.25000000000000 0.29530651591676 0.75000000000000 107.868 2 Ag 0.75000000000000 0.29530651591676 0.75000000000000 107.868 3 Ag 0.25000000000000 0.70469348408324 0.25000000000000 107.868 4 Ag 0.75000000000000 0.70469348408324 0.25000000000000 107.868 *5 Te 0.00000000000000 0.36419162462046 0.71163173834247 127.600 *6 Te 0.12682949469816 0.65076515106525 0.86107695397643 127.600 7 Te 0.50000000000000 0.36419162462046 0.78836826165753 127.600 8 Te 0.87317050530184 0.34923484893475 0.13892304602357 127.600 9 Te 0.50000000000000 0.63580837537954 0.21163173834247 127.600 10 Te 0.37317050530184 0.65076515106525 0.63892304602357 127.600 11 Te 0.37317050530184 0.34923484893475 0.36107695397643 127.600 12 Te 0.00000000000000 0.63580837537954 0.28836826165753 127.600 13 Te 0.12682949469816 0.34923484893475 0.13892304602357 127.600 14 Te 0.87317050530184 0.65076515106525 0.86107695397643 127.600 15 Te 0.62682949469816 0.34923484893475 0.36107695397643 127.600 16 Te 0.62682949469816 0.65076515106525 0.63892304602357 127.600 *17 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 18 I 0.82711838301848 0.00000000000000 0.50000000000000 126.904 19 I 0.17288161698152 0.00000000000000 0.50000000000000 126.904 20 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 4.621191370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.722333649999998Atomic positions (fractional): *1 Ag 0.25000000000000 0.29530651591676 0.75000000000000 107.868 > 1 2 Ag 0.75000000000000 0.29530651591676 0.75000000000000 107.868 > 2 3 Ag 0.25000000000000 0.70469348408324 0.25000000000000 107.868 > 3 4 Ag 0.75000000000000 0.70469348408324 0.25000000000000 107.868 > 4 *5 Te 0.00000000000000 0.36419162462046 0.71163173834247 127.600 > 5 *6 Te 0.12682949469816 0.65076515106525 0.86107695397643 127.600 > 6 7 Te 0.50000000000000 0.36419162462046 0.78836826165753 127.600 > 7 8 Te 0.87317050530184 0.34923484893475 0.13892304602357 127.600 > 8 9 Te 0.50000000000000 0.63580837537955 0.21163173834247 127.600 > 9 10 Te 0.37317050530184 0.65076515106525 0.63892304602357 127.600 > 10 11 Te 0.37317050530184 0.34923484893475 0.36107695397643 127.600 > 11 12 Te 0.00000000000000 0.63580837537955 0.28836826165753 127.600 > 12 13 Te 0.12682949469816 0.34923484893475 0.13892304602357 127.600 > 13 14 Te 0.87317050530184 0.65076515106525 0.86107695397643 127.600 > 14 15 Te 0.62682949469816 0.34923484893475 0.36107695397643 127.600 > 15 16 Te 0.62682949469816 0.65076515106525 0.63892304602357 127.600 > 16 *17 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 > 17 18 I 0.82711838301848 0.00000000000000 0.50000000000000 126.904 > 18 19 I 0.17288161698152 0.00000000000000 0.50000000000000 126.904 > 19 20 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904 > 20-------------------------------- super cell --------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.863574110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.444667299999995Atomic positions (fractional): *1 Ag 0.25000000000000 0.09843550530559 0.37500000000000 107.868 > 1 2 Ag 0.25000000000000 0.43176883863892 0.37500000000000 107.868 > 1 3 Ag 0.25000000000000 0.76510217197225 0.37500000000000 107.868 > 1 4 Ag 0.25000000000000 0.09843550530559 0.87500000000000 107.868 > 1 5 Ag 0.25000000000000 0.43176883863892 0.87500000000000 107.868 > 1 6 Ag 0.25000000000000 0.76510217197225 0.87500000000000 107.868 > 1 7 Ag 0.75000000000000 0.09843550530559 0.37500000000000 107.868 > 2 8 Ag 0.75000000000000 0.43176883863892 0.37500000000000 107.868 > 2 9 Ag 0.75000000000000 0.76510217197225 0.37500000000000 107.868 > 2 10 Ag 0.75000000000000 0.09843550530559 0.87500000000000 107.868 > 2 11 Ag 0.75000000000000 0.43176883863892 0.87500000000000 107.868 > 2 12 Ag 0.75000000000000 0.76510217197225 0.87500000000000 107.868 > 2 13 Ag 0.25000000000000 0.23489782802775 0.12500000000000 107.868 > 3 14 Ag 0.25000000000000 0.56823116136108 0.12500000000000 107.868 > 3 15 Ag 0.25000000000000 0.90156449469441 0.12500000000000 107.868 > 3 16 Ag 0.25000000000000 0.23489782802775 0.62500000000000 107.868 > 3 17 Ag 0.25000000000000 0.56823116136108 0.62500000000000 107.868 > 3 18 Ag 0.25000000000000 0.90156449469441 0.62500000000000 107.868 > 3 19 Ag 0.75000000000000 0.23489782802775 0.12500000000000 107.868 > 4 20 Ag 0.75000000000000 0.56823116136108 0.12500000000000 107.868 > 4 21 Ag 0.75000000000000 0.90156449469441 0.12500000000000 107.868 > 4 22 Ag 0.75000000000000 0.23489782802775 0.62500000000000 107.868 > 4 23 Ag 0.75000000000000 0.56823116136108 0.62500000000000 107.868 > 4 24 Ag 0.75000000000000 0.90156449469441 0.62500000000000 107.868 > 4 *25 Te 0.00000000000000 0.12139720820682 0.35581586917123 127.600 > 5 26 Te 0.00000000000000 0.45473054154015 0.35581586917123 127.600 > 5 27 Te 0.00000000000000 0.78806387487348 0.35581586917123 127.600 > 5 28 Te 0.00000000000000 0.12139720820682 0.85581586917123 127.600 > 5 29 Te 0.00000000000000 0.45473054154015 0.85581586917123 127.600 > 5 30 Te 0.00000000000000 0.78806387487348 0.85581586917123 127.600 > 5 *31 Te 0.12682949469816 0.21692171702175 0.43053847698821 127.600 > 6 32 Te 0.12682949469816 0.55025505035508 0.43053847698821 127.600 > 6 33 Te 0.12682949469816 0.88358838368842 0.43053847698821 127.600 > 6 34 Te 0.12682949469816 0.21692171702175 0.93053847698821 127.600 > 6 35 Te 0.12682949469816 0.55025505035508 0.93053847698821 127.600 > 6 36 Te 0.12682949469816 0.88358838368842 0.93053847698821 127.600 > 6 37 Te 0.50000000000000 0.12139720820682 0.39418413082877 127.600 > 7 38 Te 0.50000000000000 0.45473054154015 0.39418413082877 127.600 > 7 39 Te 0.50000000000000 0.78806387487348 0.39418413082877 127.600 > 7 40 Te 0.50000000000000 0.12139720820682 0.89418413082877 127.600 > 7 41 Te 0.50000000000000 0.45473054154015 0.89418413082877 127.600 > 7 42 Te 0.50000000000000 0.78806387487348 0.89418413082877 127.600 > 7 43 Te 0.87317050530184 0.11641161631158 0.06946152301179 127.600 > 8 44 Te 0.87317050530184 0.44974494964492 0.06946152301179 127.600 > 8 45 Te 0.87317050530184 0.78307828297825 0.06946152301179 127.600 > 8 46 Te 0.87317050530184 0.11641161631158 0.56946152301179 127.600 > 8 47 Te 0.87317050530184 0.44974494964492 0.56946152301179 127.600 > 8 48 Te 0.87317050530184 0.78307828297825 0.56946152301179 127.600 > 8 49 Te 0.50000000000000 0.21193612512651 0.10581586917123 127.600 > 9 50 Te 0.50000000000000 0.54526945845985 0.10581586917123 127.600 > 9 51 Te 0.50000000000000 0.87860279179318 0.10581586917123 127.600 > 9 52 Te 0.50000000000000 0.21193612512651 0.60581586917123 127.600 > 9 53 Te 0.50000000000000 0.54526945845985 0.60581586917123 127.600 > 9 54 Te 0.50000000000000 0.87860279179318 0.60581586917123 127.600 > 9 55 Te 0.37317050530184 0.21692171702175 0.31946152301179 127.600 > 10 56 Te 0.37317050530184 0.55025505035508 0.31946152301179 127.600 > 10 57 Te 0.37317050530184 0.88358838368842 0.31946152301179 127.600 > 10 58 Te 0.37317050530184 0.21692171702175 0.81946152301179 127.600 > 10 59 Te 0.37317050530184 0.55025505035508 0.81946152301179 127.600 > 10 60 Te 0.37317050530184 0.88358838368842 0.81946152301179 127.600 > 10 61 Te 0.37317050530184 0.11641161631158 0.18053847698821 127.600 > 11 62 Te 0.37317050530184 0.44974494964492 0.18053847698821 127.600 > 11 63 Te 0.37317050530184 0.78307828297825 0.18053847698821 127.600 > 11 64 Te 0.37317050530184 0.11641161631158 0.68053847698821 127.600 > 11 65 Te 0.37317050530184 0.44974494964492 0.68053847698821 127.600 > 11 66 Te 0.37317050530184 0.78307828297825 0.68053847698821 127.600 > 11 67 Te 0.00000000000000 0.21193612512651 0.14418413082877 127.600 > 12 68 Te 0.00000000000000 0.54526945845985 0.14418413082877 127.600 > 12 69 Te 0.00000000000000 0.87860279179318 0.14418413082877 127.600 > 12 70 Te 0.00000000000000 0.21193612512651 0.64418413082877 127.600 > 12 71 Te 0.00000000000000 0.54526945845985 0.64418413082877 127.600 > 12 72 Te 0.00000000000000 0.87860279179318 0.64418413082877 127.600 > 12 73 Te 0.12682949469816 0.11641161631158 0.06946152301179 127.600 > 13 74 Te 0.12682949469816 0.44974494964492 0.06946152301179 127.600 > 13 75 Te 0.12682949469816 0.78307828297825 0.06946152301179 127.600 > 13 76 Te 0.12682949469816 0.11641161631158 0.56946152301179 127.600 > 13 77 Te 0.12682949469816 0.44974494964492 0.56946152301179 127.600 > 13 78 Te 0.12682949469816 0.78307828297825 0.56946152301179 127.600 > 13 79 Te 0.87317050530184 0.21692171702175 0.43053847698821 127.600 > 14 80 Te 0.87317050530184 0.55025505035508 0.43053847698821 127.600 > 14 81 Te 0.87317050530184 0.88358838368842 0.43053847698821 127.600 > 14 82 Te 0.87317050530184 0.21692171702175 0.93053847698821 127.600 > 14 83 Te 0.87317050530184 0.55025505035508 0.93053847698821 127.600 > 14 84 Te 0.87317050530184 0.88358838368842 0.93053847698821 127.600 > 14 85 Te 0.62682949469816 0.11641161631158 0.18053847698821 127.600 > 15 86 Te 0.62682949469816 0.44974494964492 0.18053847698821 127.600 > 15 87 Te 0.62682949469816 0.78307828297825 0.18053847698821 127.600 > 15 88 Te 0.62682949469816 0.11641161631158 0.68053847698821 127.600 > 15 89 Te 0.62682949469816 0.44974494964492 0.68053847698821 127.600 > 15 90 Te 0.62682949469816 0.78307828297825 0.68053847698821 127.600 > 15 91 Te 0.62682949469816 0.21692171702175 0.31946152301179 127.600 > 16 92 Te 0.62682949469816 0.55025505035508 0.31946152301179 127.600 > 16 93 Te 0.62682949469816 0.88358838368842 0.31946152301179 127.600 > 16 94 Te 0.62682949469816 0.21692171702175 0.81946152301179 127.600 > 16 95 Te 0.62682949469816 0.55025505035508 0.81946152301179 127.600 > 16 96 Te 0.62682949469816 0.88358838368842 0.81946152301179 127.600 > 16 *97 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 > 17 98 I 0.67288161698152 0.33333333333333 0.00000000000000 126.904 > 17 99 I 0.67288161698152 0.66666666666667 0.00000000000000 126.904 > 17 100 I 0.67288161698152 0.00000000000000 0.50000000000000 126.904 > 17 101 I 0.67288161698152 0.33333333333333 0.50000000000000 126.904 > 17 102 I 0.67288161698152 0.66666666666667 0.50000000000000 126.904 > 17 103 I 0.82711838301848 0.00000000000000 0.25000000000000 126.904 > 18 104 I 0.82711838301848 0.33333333333333 0.25000000000000 126.904 > 18 105 I 0.82711838301848 0.66666666666667 0.25000000000000 126.904 > 18 106 I 0.82711838301848 0.00000000000000 0.75000000000000 126.904 > 18 107 I 0.82711838301848 0.33333333333333 0.75000000000000 126.904 > 18 108 I 0.82711838301848 0.66666666666667 0.75000000000000 126.904 > 18 109 I 0.17288161698152 0.00000000000000 0.25000000000000 126.904 > 19 110 I 0.17288161698152 0.33333333333333 0.25000000000000 126.904 > 19 111 I 0.17288161698152 0.66666666666667 0.25000000000000 126.904 > 19 112 I 0.17288161698152 0.00000000000000 0.75000000000000 126.904 > 19 113 I 0.17288161698152 0.33333333333333 0.75000000000000 126.904 > 19 114 I 0.17288161698152 0.66666666666667 0.75000000000000 126.904 > 19 115 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904 > 20 116 I 0.32711838301848 0.33333333333333 0.00000000000000 126.904 > 20 117 I 0.32711838301848 0.66666666666667 0.00000000000000 126.904 > 20 118 I 0.32711838301848 0.00000000000000 0.50000000000000 126.904 > 20 119 I 0.32711838301848 0.33333333333333 0.50000000000000 126.904 > 20 120 I 0.32711838301848 0.66666666666667 0.50000000000000 126.904 > 20----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.0071699 0.0000000 0.0000000 0.0000000 9.8395890 0.0000000 0.0000000 0.0000000 16.5343011-------------------------- Born effective charges -------------------------- 1 Ag 1.1587389 0.0000000 0.1898241 0.0000000 0.7755545 0.0000000 0.1448487 0.0000000 1.6400041 2 Ag 1.1587389 0.0000000 -0.1898241 0.0000000 0.7755545 0.0000000 -0.1448487 0.0000000 1.6400041 3 Ag 1.1587389 0.0000000 -0.1898241 0.0000000 0.7755545 0.0000000 -0.1448487 0.0000000 1.6400041 4 Ag 1.1587389 0.0000000 0.1898241 0.0000000 0.7755545 0.0000000 0.1448487 0.0000000 1.6400041 5 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 0.4113653 0.0000000 -0.3906924 0.1398928 6 Te 0.3082905 0.3758398 0.4015497 0.7247189 0.3484764 -0.4044522 0.4229754 -0.1582535 0.9402592 7 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 -0.4113653 0.0000000 0.3906924 0.1398928 8 Te 0.3082905 0.3758398 0.4015497 0.7247189 0.3484764 -0.4044522 0.4229754 -0.1582535 0.9402592 9 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 -0.4113653 0.0000000 0.3906924 0.1398928 10 Te 0.3082905 -0.3758398 0.4015497 -0.7247189 0.3484764 0.4044522 0.4229754 0.1582535 0.9402592 11 Te 0.3082905 0.3758398 -0.4015497 0.7247189 0.3484764 0.4044522 -0.4229754 0.1582535 0.9402592 12 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 0.4113653 0.0000000 -0.3906924 0.1398928 13 Te 0.3082905 -0.3758398 -0.4015497 -0.7247189 0.3484764 -0.4044522 -0.4229754 -0.1582535 0.9402592 14 Te 0.3082905 -0.3758398 -0.4015497 -0.7247189 0.3484764 -0.4044522 -0.4229754 -0.1582535 0.9402592 15 Te 0.3082905 -0.3758398 0.4015497 -0.7247189 0.3484764 0.4044522 0.4229754 0.1582535 0.9402592 16 Te 0.3082905 0.3758398 -0.4015497 0.7247189 0.3484764 0.4044522 -0.4229754 0.1582535 0.9402592 17 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 0.0518553 0.0000000 -0.1156443 -3.6604154 18 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 -0.0518553 0.0000000 0.1156443 -3.6604154 19 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 -0.0518553 0.0000000 0.1156443 -3.6604154 20 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 0.0518553 0.0000000 -0.1156443 -3.6604154----------------------------------------------------------------------------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: 360/360Permutation basis: 11220/11220Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1435Number of blocks in projector: 1435Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 308Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 292Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 185Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 185Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 185Use standard eigh solver.Tree of FC basis block matrices:- (1435, 1411), data: False|-- (185, 181), data: True|-- (185, 181), data: True|-- (185, 181), data: True|-- (280, 278), data: True|-- (292, 288), data: True|-- (308, 302), data: True-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 320 - Time: 2.089Solver_block: 200 / 320 - Time: 2.078Solver_block: 300 / 320 - Time: 2.066Solver_block: 320 / 320 - Time: 0.512Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.776--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360Permutation basis: 11220/11220Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1435Number of blocks in projector: 1435Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 308Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 292Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 185Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 185Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 185Use standard eigh solver.Tree of FC basis block matrices:- (1435, 1411), data: False|-- (185, 181), data: True|-- (185, 181), data: True|-- (185, 181), data: True|-- (280, 278), data: True|-- (292, 288), data: True|-- (308, 302), data: TrueMax 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 18:56:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:56:10]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmna (53)------------------------------ primitive cell ------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 4.621191370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.722333649999998Atomic positions (fractional): 1 Ag 0.25000000000000 0.29530651591676 0.75000000000000 107.868 2 Ag 0.75000000000000 0.29530651591676 0.75000000000000 107.868 3 Ag 0.25000000000000 0.70469348408324 0.25000000000000 107.868 4 Ag 0.75000000000000 0.70469348408324 0.25000000000000 107.868 5 Te 0.00000000000000 0.36419162462046 0.71163173834247 127.600 6 Te 0.12682949469816 0.65076515106525 0.86107695397643 127.600 7 Te 0.50000000000000 0.36419162462046 0.78836826165753 127.600 8 Te 0.87317050530184 0.34923484893475 0.13892304602357 127.600 9 Te 0.50000000000000 0.63580837537954 0.21163173834247 127.600 10 Te 0.37317050530184 0.65076515106525 0.63892304602357 127.600 11 Te 0.37317050530184 0.34923484893475 0.36107695397643 127.600 12 Te 0.00000000000000 0.63580837537954 0.28836826165753 127.600 13 Te 0.12682949469816 0.34923484893475 0.13892304602357 127.600 14 Te 0.87317050530184 0.65076515106525 0.86107695397643 127.600 15 Te 0.62682949469816 0.34923484893475 0.36107695397643 127.600 16 Te 0.62682949469816 0.65076515106525 0.63892304602357 127.600 17 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 18 I 0.82711838301848 0.00000000000000 0.50000000000000 126.904 19 I 0.17288161698152 0.00000000000000 0.50000000000000 126.904 20 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.863574110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.444667299999995Atomic positions (fractional): 1 Ag 0.25000000000000 0.09843550530559 0.37500000000000 107.868 > 1 2 Ag 0.25000000000000 0.43176883863892 0.37500000000000 107.868 > 1 3 Ag 0.25000000000000 0.76510217197225 0.37500000000000 107.868 > 1 4 Ag 0.25000000000000 0.09843550530559 0.87500000000000 107.868 > 1 5 Ag 0.25000000000000 0.43176883863892 0.87500000000000 107.868 > 1 6 Ag 0.25000000000000 0.76510217197225 0.87500000000000 107.868 > 1 7 Ag 0.75000000000000 0.09843550530559 0.37500000000000 107.868 > 7 8 Ag 0.75000000000000 0.43176883863892 0.37500000000000 107.868 > 7 9 Ag 0.75000000000000 0.76510217197225 0.37500000000000 107.868 > 7 10 Ag 0.75000000000000 0.09843550530559 0.87500000000000 107.868 > 7 11 Ag 0.75000000000000 0.43176883863892 0.87500000000000 107.868 > 7 12 Ag 0.75000000000000 0.76510217197225 0.87500000000000 107.868 > 7 13 Ag 0.25000000000000 0.23489782802775 0.12500000000000 107.868 > 13 14 Ag 0.25000000000000 0.56823116136108 0.12500000000000 107.868 > 13 15 Ag 0.25000000000000 0.90156449469441 0.12500000000000 107.868 > 13 16 Ag 0.25000000000000 0.23489782802775 0.62500000000000 107.868 > 13 17 Ag 0.25000000000000 0.56823116136108 0.62500000000000 107.868 > 13 18 Ag 0.25000000000000 0.90156449469441 0.62500000000000 107.868 > 13 19 Ag 0.75000000000000 0.23489782802775 0.12500000000000 107.868 > 19 20 Ag 0.75000000000000 0.56823116136108 0.12500000000000 107.868 > 19 21 Ag 0.75000000000000 0.90156449469441 0.12500000000000 107.868 > 19 22 Ag 0.75000000000000 0.23489782802775 0.62500000000000 107.868 > 19 23 Ag 0.75000000000000 0.56823116136108 0.62500000000000 107.868 > 19 24 Ag 0.75000000000000 0.90156449469441 0.62500000000000 107.868 > 19 25 Te 0.00000000000000 0.12139720820682 0.35581586917123 127.600 > 25 26 Te 0.00000000000000 0.45473054154015 0.35581586917123 127.600 > 25 27 Te 0.00000000000000 0.78806387487348 0.35581586917123 127.600 > 25 28 Te 0.00000000000000 0.12139720820682 0.85581586917123 127.600 > 25 29 Te 0.00000000000000 0.45473054154015 0.85581586917123 127.600 > 25 30 Te 0.00000000000000 0.78806387487348 0.85581586917123 127.600 > 25 31 Te 0.12682949469816 0.21692171702175 0.43053847698821 127.600 > 31 32 Te 0.12682949469816 0.55025505035508 0.43053847698821 127.600 > 31 33 Te 0.12682949469816 0.88358838368842 0.43053847698821 127.600 > 31 34 Te 0.12682949469816 0.21692171702175 0.93053847698821 127.600 > 31 35 Te 0.12682949469816 0.55025505035508 0.93053847698821 127.600 > 31 36 Te 0.12682949469816 0.88358838368842 0.93053847698821 127.600 > 31 37 Te 0.50000000000000 0.12139720820682 0.39418413082877 127.600 > 37 38 Te 0.50000000000000 0.45473054154015 0.39418413082877 127.600 > 37 39 Te 0.50000000000000 0.78806387487348 0.39418413082877 127.600 > 37 40 Te 0.50000000000000 0.12139720820682 0.89418413082877 127.600 > 37 41 Te 0.50000000000000 0.45473054154015 0.89418413082877 127.600 > 37 42 Te 0.50000000000000 0.78806387487348 0.89418413082877 127.600 > 37 43 Te 0.87317050530184 0.11641161631158 0.06946152301179 127.600 > 43 44 Te 0.87317050530184 0.44974494964492 0.06946152301179 127.600 > 43 45 Te 0.87317050530184 0.78307828297825 0.06946152301179 127.600 > 43 46 Te 0.87317050530184 0.11641161631158 0.56946152301179 127.600 > 43 47 Te 0.87317050530184 0.44974494964492 0.56946152301179 127.600 > 43 48 Te 0.87317050530184 0.78307828297825 0.56946152301179 127.600 > 43 49 Te 0.50000000000000 0.21193612512651 0.10581586917123 127.600 > 49 50 Te 0.50000000000000 0.54526945845985 0.10581586917123 127.600 > 49 51 Te 0.50000000000000 0.87860279179318 0.10581586917123 127.600 > 49 52 Te 0.50000000000000 0.21193612512651 0.60581586917123 127.600 > 49 53 Te 0.50000000000000 0.54526945845985 0.60581586917123 127.600 > 49 54 Te 0.50000000000000 0.87860279179318 0.60581586917123 127.600 > 49 55 Te 0.37317050530184 0.21692171702175 0.31946152301179 127.600 > 55 56 Te 0.37317050530184 0.55025505035508 0.31946152301179 127.600 > 55 57 Te 0.37317050530184 0.88358838368842 0.31946152301179 127.600 > 55 58 Te 0.37317050530184 0.21692171702175 0.81946152301179 127.600 > 55 59 Te 0.37317050530184 0.55025505035508 0.81946152301179 127.600 > 55 60 Te 0.37317050530184 0.88358838368842 0.81946152301179 127.600 > 55 61 Te 0.37317050530184 0.11641161631158 0.18053847698821 127.600 > 61 62 Te 0.37317050530184 0.44974494964492 0.18053847698821 127.600 > 61 63 Te 0.37317050530184 0.78307828297825 0.18053847698821 127.600 > 61 64 Te 0.37317050530184 0.11641161631158 0.68053847698821 127.600 > 61 65 Te 0.37317050530184 0.44974494964492 0.68053847698821 127.600 > 61 66 Te 0.37317050530184 0.78307828297825 0.68053847698821 127.600 > 61 67 Te 0.00000000000000 0.21193612512651 0.14418413082877 127.600 > 67 68 Te 0.00000000000000 0.54526945845985 0.14418413082877 127.600 > 67 69 Te 0.00000000000000 0.87860279179318 0.14418413082877 127.600 > 67 70 Te 0.00000000000000 0.21193612512651 0.64418413082877 127.600 > 67 71 Te 0.00000000000000 0.54526945845985 0.64418413082877 127.600 > 67 72 Te 0.00000000000000 0.87860279179318 0.64418413082877 127.600 > 67 73 Te 0.12682949469816 0.11641161631158 0.06946152301179 127.600 > 73 74 Te 0.12682949469816 0.44974494964492 0.06946152301179 127.600 > 73 75 Te 0.12682949469816 0.78307828297825 0.06946152301179 127.600 > 73 76 Te 0.12682949469816 0.11641161631158 0.56946152301179 127.600 > 73 77 Te 0.12682949469816 0.44974494964492 0.56946152301179 127.600 > 73 78 Te 0.12682949469816 0.78307828297825 0.56946152301179 127.600 > 73 79 Te 0.87317050530184 0.21692171702175 0.43053847698821 127.600 > 79 80 Te 0.87317050530184 0.55025505035508 0.43053847698821 127.600 > 79 81 Te 0.87317050530184 0.88358838368842 0.43053847698821 127.600 > 79 82 Te 0.87317050530184 0.21692171702175 0.93053847698821 127.600 > 79 83 Te 0.87317050530184 0.55025505035508 0.93053847698821 127.600 > 79 84 Te 0.87317050530184 0.88358838368842 0.93053847698821 127.600 > 79 85 Te 0.62682949469816 0.11641161631158 0.18053847698821 127.600 > 85 86 Te 0.62682949469816 0.44974494964492 0.18053847698821 127.600 > 85 87 Te 0.62682949469816 0.78307828297825 0.18053847698821 127.600 > 85 88 Te 0.62682949469816 0.11641161631158 0.68053847698821 127.600 > 85 89 Te 0.62682949469816 0.44974494964492 0.68053847698821 127.600 > 85 90 Te 0.62682949469816 0.78307828297825 0.68053847698821 127.600 > 85 91 Te 0.62682949469816 0.21692171702175 0.31946152301179 127.600 > 91 92 Te 0.62682949469816 0.55025505035508 0.31946152301179 127.600 > 91 93 Te 0.62682949469816 0.88358838368842 0.31946152301179 127.600 > 91 94 Te 0.62682949469816 0.21692171702175 0.81946152301179 127.600 > 91 95 Te 0.62682949469816 0.55025505035508 0.81946152301179 127.600 > 91 96 Te 0.62682949469816 0.88358838368842 0.81946152301179 127.600 > 91 97 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 > 97 98 I 0.67288161698152 0.33333333333333 0.00000000000000 126.904 > 97 99 I 0.67288161698152 0.66666666666667 0.00000000000000 126.904 > 97 100 I 0.67288161698152 0.00000000000000 0.50000000000000 126.904 > 97 101 I 0.67288161698152 0.33333333333333 0.50000000000000 126.904 > 97 102 I 0.67288161698152 0.66666666666667 0.50000000000000 126.904 > 97 103 I 0.82711838301848 0.00000000000000 0.25000000000000 126.904 > 103 104 I 0.82711838301848 0.33333333333333 0.25000000000000 126.904 > 103 105 I 0.82711838301848 0.66666666666667 0.25000000000000 126.904 > 103 106 I 0.82711838301848 0.00000000000000 0.75000000000000 126.904 > 103 107 I 0.82711838301848 0.33333333333333 0.75000000000000 126.904 > 103 108 I 0.82711838301848 0.66666666666667 0.75000000000000 126.904 > 103 109 I 0.17288161698152 0.00000000000000 0.25000000000000 126.904 > 109 110 I 0.17288161698152 0.33333333333333 0.25000000000000 126.904 > 109 111 I 0.17288161698152 0.66666666666667 0.25000000000000 126.904 > 109 112 I 0.17288161698152 0.00000000000000 0.75000000000000 126.904 > 109 113 I 0.17288161698152 0.33333333333333 0.75000000000000 126.904 > 109 114 I 0.17288161698152 0.66666666666667 0.75000000000000 126.904 > 109 115 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904 > 115 116 I 0.32711838301848 0.33333333333333 0.00000000000000 126.904 > 115 117 I 0.32711838301848 0.66666666666667 0.00000000000000 126.904 > 115 118 I 0.32711838301848 0.00000000000000 0.50000000000000 126.904 > 115 119 I 0.32711838301848 0.33333333333333 0.50000000000000 126.904 > 115 120 I 0.32711838301848 0.66666666666667 0.50000000000000 126.904 > 115----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.0071699 0.0000000 0.0000000 0.0000000 9.8395890 0.0000000 0.0000000 0.0000000 16.5343011-------------------------- Born effective charges -------------------------- 1 Ag 1.1587389 0.0000000 0.1898241 0.0000000 0.7755545 0.0000000 0.1448487 0.0000000 1.6400041 2 Ag 1.1587389 0.0000000 -0.1898241 0.0000000 0.7755545 0.0000000 -0.1448487 0.0000000 1.6400041 3 Ag 1.1587389 0.0000000 -0.1898241 0.0000000 0.7755545 0.0000000 -0.1448487 0.0000000 1.6400041 4 Ag 1.1587389 0.0000000 0.1898241 0.0000000 0.7755545 0.0000000 0.1448487 0.0000000 1.6400041 5 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 0.4113653 0.0000000 -0.3906924 0.1398928 6 Te 0.3082905 0.3758398 0.4015497 0.7247189 0.3484764 -0.4044522 0.4229754 -0.1582535 0.9402592 7 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 -0.4113653 0.0000000 0.3906924 0.1398928 8 Te 0.3082905 0.3758398 0.4015497 0.7247189 0.3484764 -0.4044522 0.4229754 -0.1582535 0.9402592 9 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 -0.4113653 0.0000000 0.3906924 0.1398928 10 Te 0.3082905 -0.3758398 0.4015497 -0.7247189 0.3484764 0.4044522 0.4229754 0.1582535 0.9402592 11 Te 0.3082905 0.3758398 -0.4015497 0.7247189 0.3484764 0.4044522 -0.4229754 0.1582535 0.9402592 12 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 0.4113653 0.0000000 -0.3906924 0.1398928 13 Te 0.3082905 -0.3758398 -0.4015497 -0.7247189 0.3484764 -0.4044522 -0.4229754 -0.1582535 0.9402592 14 Te 0.3082905 -0.3758398 -0.4015497 -0.7247189 0.3484764 -0.4044522 -0.4229754 -0.1582535 0.9402592 15 Te 0.3082905 -0.3758398 0.4015497 -0.7247189 0.3484764 0.4044522 0.4229754 0.1582535 0.9402592 16 Te 0.3082905 0.3758398 -0.4015497 0.7247189 0.3484764 0.4044522 -0.4229754 0.1582535 0.9402592 17 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 0.0518553 0.0000000 -0.1156443 -3.6604154 18 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 -0.0518553 0.0000000 0.1156443 -3.6604154 19 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 -0.0518553 0.0000000 0.1156443 -3.6604154 20 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 0.0518553 0.0000000 -0.1156443 -3.6604154----------------------------------------------------------------------------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[ 25, 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[ 31, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 18:56:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:56:29]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmna (53)------------------------------ primitive cell ------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 4.621191370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.722333649999998Atomic positions (fractional): 1 Ag 0.25000000000000 0.29530651591676 0.75000000000000 107.868 2 Ag 0.75000000000000 0.29530651591676 0.75000000000000 107.868 3 Ag 0.25000000000000 0.70469348408324 0.25000000000000 107.868 4 Ag 0.75000000000000 0.70469348408324 0.25000000000000 107.868 5 Te 0.00000000000000 0.36419162462046 0.71163173834247 127.600 6 Te 0.12682949469816 0.65076515106525 0.86107695397643 127.600 7 Te 0.50000000000000 0.36419162462046 0.78836826165753 127.600 8 Te 0.87317050530184 0.34923484893475 0.13892304602357 127.600 9 Te 0.50000000000000 0.63580837537954 0.21163173834247 127.600 10 Te 0.37317050530184 0.65076515106525 0.63892304602357 127.600 11 Te 0.37317050530184 0.34923484893475 0.36107695397643 127.600 12 Te 0.00000000000000 0.63580837537954 0.28836826165753 127.600 13 Te 0.12682949469816 0.34923484893475 0.13892304602357 127.600 14 Te 0.87317050530184 0.65076515106525 0.86107695397643 127.600 15 Te 0.62682949469816 0.34923484893475 0.36107695397643 127.600 16 Te 0.62682949469816 0.65076515106525 0.63892304602357 127.600 17 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 18 I 0.82711838301848 0.00000000000000 0.50000000000000 126.904 19 I 0.17288161698152 0.00000000000000 0.50000000000000 126.904 20 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 16.088179379999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.863574110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.444667299999995Atomic positions (fractional): 1 Ag 0.25000000000000 0.09843550530559 0.37500000000000 107.868 > 1 2 Ag 0.25000000000000 0.43176883863892 0.37500000000000 107.868 > 1 3 Ag 0.25000000000000 0.76510217197225 0.37500000000000 107.868 > 1 4 Ag 0.25000000000000 0.09843550530559 0.87500000000000 107.868 > 1 5 Ag 0.25000000000000 0.43176883863892 0.87500000000000 107.868 > 1 6 Ag 0.25000000000000 0.76510217197225 0.87500000000000 107.868 > 1 7 Ag 0.75000000000000 0.09843550530559 0.37500000000000 107.868 > 7 8 Ag 0.75000000000000 0.43176883863892 0.37500000000000 107.868 > 7 9 Ag 0.75000000000000 0.76510217197225 0.37500000000000 107.868 > 7 10 Ag 0.75000000000000 0.09843550530559 0.87500000000000 107.868 > 7 11 Ag 0.75000000000000 0.43176883863892 0.87500000000000 107.868 > 7 12 Ag 0.75000000000000 0.76510217197225 0.87500000000000 107.868 > 7 13 Ag 0.25000000000000 0.23489782802775 0.12500000000000 107.868 > 13 14 Ag 0.25000000000000 0.56823116136108 0.12500000000000 107.868 > 13 15 Ag 0.25000000000000 0.90156449469441 0.12500000000000 107.868 > 13 16 Ag 0.25000000000000 0.23489782802775 0.62500000000000 107.868 > 13 17 Ag 0.25000000000000 0.56823116136108 0.62500000000000 107.868 > 13 18 Ag 0.25000000000000 0.90156449469441 0.62500000000000 107.868 > 13 19 Ag 0.75000000000000 0.23489782802775 0.12500000000000 107.868 > 19 20 Ag 0.75000000000000 0.56823116136108 0.12500000000000 107.868 > 19 21 Ag 0.75000000000000 0.90156449469441 0.12500000000000 107.868 > 19 22 Ag 0.75000000000000 0.23489782802775 0.62500000000000 107.868 > 19 23 Ag 0.75000000000000 0.56823116136108 0.62500000000000 107.868 > 19 24 Ag 0.75000000000000 0.90156449469441 0.62500000000000 107.868 > 19 25 Te 0.00000000000000 0.12139720820682 0.35581586917123 127.600 > 25 26 Te 0.00000000000000 0.45473054154015 0.35581586917123 127.600 > 25 27 Te 0.00000000000000 0.78806387487348 0.35581586917123 127.600 > 25 28 Te 0.00000000000000 0.12139720820682 0.85581586917123 127.600 > 25 29 Te 0.00000000000000 0.45473054154015 0.85581586917123 127.600 > 25 30 Te 0.00000000000000 0.78806387487348 0.85581586917123 127.600 > 25 31 Te 0.12682949469816 0.21692171702175 0.43053847698821 127.600 > 31 32 Te 0.12682949469816 0.55025505035508 0.43053847698821 127.600 > 31 33 Te 0.12682949469816 0.88358838368842 0.43053847698821 127.600 > 31 34 Te 0.12682949469816 0.21692171702175 0.93053847698821 127.600 > 31 35 Te 0.12682949469816 0.55025505035508 0.93053847698821 127.600 > 31 36 Te 0.12682949469816 0.88358838368842 0.93053847698821 127.600 > 31 37 Te 0.50000000000000 0.12139720820682 0.39418413082877 127.600 > 37 38 Te 0.50000000000000 0.45473054154015 0.39418413082877 127.600 > 37 39 Te 0.50000000000000 0.78806387487348 0.39418413082877 127.600 > 37 40 Te 0.50000000000000 0.12139720820682 0.89418413082877 127.600 > 37 41 Te 0.50000000000000 0.45473054154015 0.89418413082877 127.600 > 37 42 Te 0.50000000000000 0.78806387487348 0.89418413082877 127.600 > 37 43 Te 0.87317050530184 0.11641161631158 0.06946152301179 127.600 > 43 44 Te 0.87317050530184 0.44974494964492 0.06946152301179 127.600 > 43 45 Te 0.87317050530184 0.78307828297825 0.06946152301179 127.600 > 43 46 Te 0.87317050530184 0.11641161631158 0.56946152301179 127.600 > 43 47 Te 0.87317050530184 0.44974494964492 0.56946152301179 127.600 > 43 48 Te 0.87317050530184 0.78307828297825 0.56946152301179 127.600 > 43 49 Te 0.50000000000000 0.21193612512651 0.10581586917123 127.600 > 49 50 Te 0.50000000000000 0.54526945845985 0.10581586917123 127.600 > 49 51 Te 0.50000000000000 0.87860279179318 0.10581586917123 127.600 > 49 52 Te 0.50000000000000 0.21193612512651 0.60581586917123 127.600 > 49 53 Te 0.50000000000000 0.54526945845985 0.60581586917123 127.600 > 49 54 Te 0.50000000000000 0.87860279179318 0.60581586917123 127.600 > 49 55 Te 0.37317050530184 0.21692171702175 0.31946152301179 127.600 > 55 56 Te 0.37317050530184 0.55025505035508 0.31946152301179 127.600 > 55 57 Te 0.37317050530184 0.88358838368842 0.31946152301179 127.600 > 55 58 Te 0.37317050530184 0.21692171702175 0.81946152301179 127.600 > 55 59 Te 0.37317050530184 0.55025505035508 0.81946152301179 127.600 > 55 60 Te 0.37317050530184 0.88358838368842 0.81946152301179 127.600 > 55 61 Te 0.37317050530184 0.11641161631158 0.18053847698821 127.600 > 61 62 Te 0.37317050530184 0.44974494964492 0.18053847698821 127.600 > 61 63 Te 0.37317050530184 0.78307828297825 0.18053847698821 127.600 > 61 64 Te 0.37317050530184 0.11641161631158 0.68053847698821 127.600 > 61 65 Te 0.37317050530184 0.44974494964492 0.68053847698821 127.600 > 61 66 Te 0.37317050530184 0.78307828297825 0.68053847698821 127.600 > 61 67 Te 0.00000000000000 0.21193612512651 0.14418413082877 127.600 > 67 68 Te 0.00000000000000 0.54526945845985 0.14418413082877 127.600 > 67 69 Te 0.00000000000000 0.87860279179318 0.14418413082877 127.600 > 67 70 Te 0.00000000000000 0.21193612512651 0.64418413082877 127.600 > 67 71 Te 0.00000000000000 0.54526945845985 0.64418413082877 127.600 > 67 72 Te 0.00000000000000 0.87860279179318 0.64418413082877 127.600 > 67 73 Te 0.12682949469816 0.11641161631158 0.06946152301179 127.600 > 73 74 Te 0.12682949469816 0.44974494964492 0.06946152301179 127.600 > 73 75 Te 0.12682949469816 0.78307828297825 0.06946152301179 127.600 > 73 76 Te 0.12682949469816 0.11641161631158 0.56946152301179 127.600 > 73 77 Te 0.12682949469816 0.44974494964492 0.56946152301179 127.600 > 73 78 Te 0.12682949469816 0.78307828297825 0.56946152301179 127.600 > 73 79 Te 0.87317050530184 0.21692171702175 0.43053847698821 127.600 > 79 80 Te 0.87317050530184 0.55025505035508 0.43053847698821 127.600 > 79 81 Te 0.87317050530184 0.88358838368842 0.43053847698821 127.600 > 79 82 Te 0.87317050530184 0.21692171702175 0.93053847698821 127.600 > 79 83 Te 0.87317050530184 0.55025505035508 0.93053847698821 127.600 > 79 84 Te 0.87317050530184 0.88358838368842 0.93053847698821 127.600 > 79 85 Te 0.62682949469816 0.11641161631158 0.18053847698821 127.600 > 85 86 Te 0.62682949469816 0.44974494964492 0.18053847698821 127.600 > 85 87 Te 0.62682949469816 0.78307828297825 0.18053847698821 127.600 > 85 88 Te 0.62682949469816 0.11641161631158 0.68053847698821 127.600 > 85 89 Te 0.62682949469816 0.44974494964492 0.68053847698821 127.600 > 85 90 Te 0.62682949469816 0.78307828297825 0.68053847698821 127.600 > 85 91 Te 0.62682949469816 0.21692171702175 0.31946152301179 127.600 > 91 92 Te 0.62682949469816 0.55025505035508 0.31946152301179 127.600 > 91 93 Te 0.62682949469816 0.88358838368842 0.31946152301179 127.600 > 91 94 Te 0.62682949469816 0.21692171702175 0.81946152301179 127.600 > 91 95 Te 0.62682949469816 0.55025505035508 0.81946152301179 127.600 > 91 96 Te 0.62682949469816 0.88358838368842 0.81946152301179 127.600 > 91 97 I 0.67288161698152 0.00000000000000 0.00000000000000 126.904 > 97 98 I 0.67288161698152 0.33333333333333 0.00000000000000 126.904 > 97 99 I 0.67288161698152 0.66666666666667 0.00000000000000 126.904 > 97 100 I 0.67288161698152 0.00000000000000 0.50000000000000 126.904 > 97 101 I 0.67288161698152 0.33333333333333 0.50000000000000 126.904 > 97 102 I 0.67288161698152 0.66666666666667 0.50000000000000 126.904 > 97 103 I 0.82711838301848 0.00000000000000 0.25000000000000 126.904 > 103 104 I 0.82711838301848 0.33333333333333 0.25000000000000 126.904 > 103 105 I 0.82711838301848 0.66666666666667 0.25000000000000 126.904 > 103 106 I 0.82711838301848 0.00000000000000 0.75000000000000 126.904 > 103 107 I 0.82711838301848 0.33333333333333 0.75000000000000 126.904 > 103 108 I 0.82711838301848 0.66666666666667 0.75000000000000 126.904 > 103 109 I 0.17288161698152 0.00000000000000 0.25000000000000 126.904 > 109 110 I 0.17288161698152 0.33333333333333 0.25000000000000 126.904 > 109 111 I 0.17288161698152 0.66666666666667 0.25000000000000 126.904 > 109 112 I 0.17288161698152 0.00000000000000 0.75000000000000 126.904 > 109 113 I 0.17288161698152 0.33333333333333 0.75000000000000 126.904 > 109 114 I 0.17288161698152 0.66666666666667 0.75000000000000 126.904 > 109 115 I 0.32711838301848 0.00000000000000 0.00000000000000 126.904 > 115 116 I 0.32711838301848 0.33333333333333 0.00000000000000 126.904 > 115 117 I 0.32711838301848 0.66666666666667 0.00000000000000 126.904 > 115 118 I 0.32711838301848 0.00000000000000 0.50000000000000 126.904 > 115 119 I 0.32711838301848 0.33333333333333 0.50000000000000 126.904 > 115 120 I 0.32711838301848 0.66666666666667 0.50000000000000 126.904 > 115----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 13.0071699 0.0000000 0.0000000 0.0000000 9.8395890 0.0000000 0.0000000 0.0000000 16.5343011-------------------------- Born effective charges -------------------------- 1 Ag 1.1587389 0.0000000 0.1898241 0.0000000 0.7755545 0.0000000 0.1448487 0.0000000 1.6400041 2 Ag 1.1587389 0.0000000 -0.1898241 0.0000000 0.7755545 0.0000000 -0.1448487 0.0000000 1.6400041 3 Ag 1.1587389 0.0000000 -0.1898241 0.0000000 0.7755545 0.0000000 -0.1448487 0.0000000 1.6400041 4 Ag 1.1587389 0.0000000 0.1898241 0.0000000 0.7755545 0.0000000 0.1448487 0.0000000 1.6400041 5 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 0.4113653 0.0000000 -0.3906924 0.1398928 6 Te 0.3082905 0.3758398 0.4015497 0.7247189 0.3484764 -0.4044522 0.4229754 -0.1582535 0.9402592 7 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 -0.4113653 0.0000000 0.3906924 0.1398928 8 Te 0.3082905 0.3758398 0.4015497 0.7247189 0.3484764 -0.4044522 0.4229754 -0.1582535 0.9402592 9 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 -0.4113653 0.0000000 0.3906924 0.1398928 10 Te 0.3082905 -0.3758398 0.4015497 -0.7247189 0.3484764 0.4044522 0.4229754 0.1582535 0.9402592 11 Te 0.3082905 0.3758398 -0.4015497 0.7247189 0.3484764 0.4044522 -0.4229754 0.1582535 0.9402592 12 Te 0.5855007 0.0000000 0.0000000 0.0000000 -0.1503517 0.4113653 0.0000000 -0.3906924 0.1398928 13 Te 0.3082905 -0.3758398 -0.4015497 -0.7247189 0.3484764 -0.4044522 -0.4229754 -0.1582535 0.9402592 14 Te 0.3082905 -0.3758398 -0.4015497 -0.7247189 0.3484764 -0.4044522 -0.4229754 -0.1582535 0.9402592 15 Te 0.3082905 -0.3758398 0.4015497 -0.7247189 0.3484764 0.4044522 0.4229754 0.1582535 0.9402592 16 Te 0.3082905 0.3758398 -0.4015497 0.7247189 0.3484764 0.4044522 -0.4229754 0.1582535 0.9402592 17 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 0.0518553 0.0000000 -0.1156443 -3.6604154 18 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 -0.0518553 0.0000000 0.1156443 -3.6604154 19 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 -0.0518553 0.0000000 0.1156443 -3.6604154 20 I -2.3608206 0.0000000 0.0000000 0.0000000 -1.3221555 0.0518553 0.0000000 -0.1156443 -3.6604154----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 3 11 6 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 295, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/48) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 0.444 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.646 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/48) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.211 ( 10.466 0.000 0.000) 10.466 0.271 ( 11.609 0.000 0.000) 11.609 0.432 ( -10.346 0.000 0.000) 10.346 0.442 ( -3.042 0.000 0.000) 3.042 0.553 ( 24.981 0.000 0.000) 24.981 0.720 ( 0.076 0.000 0.000) 0.076 0.765 ( -0.272 0.000 0.000) 0.272 0.851 ( 3.178 0.000 0.000) 3.178 0.896 ( 1.580 0.000 0.000) 1.580 0.977 ( -1.409 0.000 0.000) 1.409 0.987 ( -2.994 0.000 0.000) 2.994 0.988 ( -15.183 0.000 0.000) 15.183 1.095 ( 0.224 0.000 0.000) 0.224 1.104 ( -0.664 0.000 0.000) 0.664 1.189 ( 1.213 0.000 0.000) 1.213 1.231 ( -2.330 0.000 0.000) 2.330 1.356 ( -0.228 0.000 0.000) 0.228 1.365 ( 1.622 0.000 0.000) 1.622 1.368 ( -2.602 0.000 0.000) 2.602 1.401 ( -1.410 0.000 0.000) 1.410 1.432 ( 3.974 0.000 0.000) 3.974 1.483 ( -0.697 0.000 0.000) 0.697 1.616 ( 1.481 0.000 0.000) 1.481 1.670 ( -2.792 0.000 0.000) 2.792 1.697 ( 5.698 0.000 0.000) 5.698 1.707 ( 0.026 0.000 0.000) 0.026 1.710 ( -0.369 0.000 0.000) 0.369 1.766 ( -1.105 0.000 0.000) 1.105 1.825 ( 1.516 0.000 0.000) 1.516 1.872 ( -2.875 0.000 0.000) 2.875 1.925 ( 3.426 0.000 0.000) 3.426 2.012 ( -4.126 0.000 0.000) 4.126 2.189 ( 0.338 0.000 0.000) 0.338 2.194 ( -0.014 0.000 0.000) 0.014 2.893 ( 1.816 0.000 0.000) 1.816 2.937 ( -2.127 0.000 0.000) 2.127 2.971 ( 1.659 0.000 0.000) 1.659 3.006 ( -1.376 0.000 0.000) 1.376 3.333 ( -0.003 0.000 0.000) 0.003 3.334 ( -0.129 0.000 0.000) 0.129 3.522 ( 4.216 0.000 0.000) 4.216 3.576 ( 3.728 0.000 0.000) 3.728 3.628 ( -5.578 0.000 0.000) 5.578 3.667 ( -4.674 0.000 0.000) 4.674 3.837 ( 3.799 0.000 0.000) 3.799 3.838 ( 3.159 0.000 0.000) 3.159 3.891 ( -1.808 0.000 0.000) 1.808 3.899 ( -2.092 0.000 0.000) 2.092 4.769 ( 0.913 0.000 0.000) 0.913 4.793 ( -1.162 0.000 0.000) 1.162 4.880 ( 0.731 0.000 0.000) 0.731 4.892 ( -0.364 0.000 0.000) 0.364 4.925 ( 0.113 0.000 0.000) 0.113 4.928 ( -0.190 0.000 0.000) 0.190 4.929 ( 1.141 0.000 0.000) 1.141 4.958 ( -1.377 0.000 0.000) 1.377 5.238 ( 1.859 0.000 0.000) 1.859 5.279 ( -1.769 0.000 0.000) 1.769 5.359 ( 0.856 0.000 0.000) 0.856 5.377 ( -0.740 0.000 0.000) 0.740======================= Grid point 3 (3/48) =======================q-point: ( 0.00 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.209 ( 0.000 10.395 0.000) 10.395 0.248 ( 0.000 11.988 0.000) 11.988 0.317 ( 0.000 15.787 0.000) 15.787 0.514 ( 0.000 6.348 0.000) 6.348 0.654 ( 0.000 1.025 0.000) 1.025 0.662 ( 0.000 2.874 0.000) 2.874 0.776 ( 0.000 1.793 0.000) 1.793 0.858 ( 0.000 0.390 0.000) 0.390 0.874 ( 0.000 1.473 0.000) 1.473 1.008 ( 0.000 1.046 0.000) 1.046 1.019 ( 0.000 0.210 0.000) 0.210 1.060 ( 0.000 -3.100 0.000) 3.100 1.079 ( 0.000 -2.127 0.000) 2.127 1.096 ( 0.000 2.180 0.000) 2.180 1.131 ( 0.000 -0.058 0.000) 0.058 1.169 ( 0.000 -1.721 0.000) 1.721 1.347 ( 0.000 -1.042 0.000) 1.042 1.367 ( 0.000 0.278 0.000) 0.278 1.377 ( 0.000 -0.625 0.000) 0.625 1.416 ( 0.000 -0.024 0.000) 0.024 1.470 ( 0.000 0.068 0.000) 0.068 1.513 ( 0.000 1.718 0.000) 1.718 1.567 ( 0.000 0.143 0.000) 0.143 1.609 ( 0.000 0.595 0.000) 0.595 1.697 ( 0.000 -0.034 0.000) 0.034 1.707 ( 0.000 -1.308 0.000) 1.308 1.747 ( 0.000 -0.933 0.000) 0.933 1.790 ( 0.000 0.578 0.000) 0.578 1.852 ( 0.000 0.186 0.000) 0.186 1.853 ( 0.000 -1.525 0.000) 1.525 1.918 ( 0.000 0.666 0.000) 0.666 2.044 ( 0.000 -1.773 0.000) 1.773 2.181 ( 0.000 -0.302 0.000) 0.302 2.182 ( 0.000 -0.867 0.000) 0.867 2.749 ( 0.000 -0.220 0.000) 0.220 2.934 ( 0.000 -2.752 0.000) 2.752 2.968 ( 0.000 1.579 0.000) 1.579 3.059 ( 0.000 0.570 0.000) 0.570 3.333 ( 0.000 -0.044 0.000) 0.044 3.334 ( 0.000 -0.196 0.000) 0.196 3.482 ( 0.000 0.781 0.000) 0.781 3.531 ( 0.000 -0.212 0.000) 0.212 3.725 ( 0.000 -0.554 0.000) 0.554 3.762 ( 0.000 0.414 0.000) 0.414 3.765 ( 0.000 -0.125 0.000) 0.125 3.778 ( 0.000 0.721 0.000) 0.721 3.897 ( 0.000 -0.862 0.000) 0.862 3.930 ( 0.000 0.473 0.000) 0.473 4.754 ( 0.000 -0.315 0.000) 0.315 4.798 ( 0.000 -0.894 0.000) 0.894 4.873 ( 0.000 0.318 0.000) 0.318 4.895 ( 0.000 0.073 0.000) 0.073 4.921 ( 0.000 0.346 0.000) 0.346 4.930 ( 0.000 0.545 0.000) 0.545 4.940 ( 0.000 0.826 0.000) 0.826 4.978 ( 0.000 0.428 0.000) 0.428 5.219 ( 0.000 0.343 0.000) 0.343 5.300 ( 0.000 -0.154 0.000) 0.154 5.351 ( 0.000 0.242 0.000) 0.242 5.393 ( 0.000 0.755 0.000) 0.755======================= Grid point 4 (4/48) =======================q-point: ( 0.33 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.312 ( 6.370 8.243 0.000) 10.417 0.364 ( 8.130 7.705 0.000) 11.201 0.479 ( -8.237 4.447 0.000) 9.360 0.508 ( -2.264 5.809 0.000) 6.234 0.614 ( 20.085 5.847 0.000) 20.919 0.751 ( 0.413 2.746 0.000) 2.777 0.787 ( 0.539 2.033 0.000) 2.103 0.850 ( 2.440 -0.072 0.000) 2.441 0.906 ( 1.084 0.763 0.000) 1.325 0.975 ( -5.732 0.233 0.000) 5.737 0.994 ( -2.635 0.745 0.000) 2.739 1.013 ( -8.267 1.837 0.000) 8.469 1.063 ( 0.405 -2.963 0.000) 2.991 1.079 ( -1.414 -2.188 0.000) 2.606 1.166 ( 2.325 -3.086 0.000) 3.864 1.173 ( 0.559 -1.183 0.000) 1.309 1.352 ( -0.191 -0.419 0.000) 0.461 1.369 ( -3.138 0.098 0.000) 3.139 1.373 ( 1.425 0.384 0.000) 1.476 1.404 ( -1.235 0.213 0.000) 1.253 1.435 ( 3.882 -0.298 0.000) 3.894 1.490 ( -1.046 0.478 0.000) 1.150 1.620 ( 1.276 0.431 0.000) 1.347 1.660 ( -0.644 -0.562 0.000) 0.855 1.682 ( 0.923 -0.599 0.000) 1.101 1.703 ( -1.474 0.211 0.000) 1.489 1.730 ( 2.969 0.465 0.000) 3.006 1.785 ( -1.079 0.253 0.000) 1.109 1.836 ( 0.030 0.532 0.000) 0.533 1.875 ( -3.105 0.352 0.000) 3.125 1.910 ( 4.071 -1.095 0.000) 4.215 1.998 ( -3.850 -1.367 0.000) 4.086 2.181 ( 0.176 -0.600 0.000) 0.625 2.184 ( -0.000 -0.861 0.000) 0.861 2.835 ( 4.374 -3.413 0.000) 5.548 2.905 ( -2.545 -2.808 0.000) 3.790 2.989 ( 1.765 1.505 0.000) 2.319 3.030 ( -2.003 1.446 0.000) 2.471 3.332 ( -0.042 -0.083 0.000) 0.093 3.333 ( -0.093 -0.160 0.000) 0.185 3.532 ( 4.400 0.910 0.000) 4.493 3.573 ( 3.663 -0.266 0.000) 3.672 3.644 ( -5.996 0.975 0.000) 6.075 3.662 ( -4.456 -0.244 0.000) 4.462 3.821 ( 3.285 -0.604 0.000) 3.340 3.855 ( 3.322 0.650 0.000) 3.385 3.876 ( -1.909 -0.836 0.000) 2.084 3.910 ( -1.903 0.536 0.000) 1.977 4.764 ( 0.871 -0.467 0.000) 0.988 4.786 ( -1.026 -0.697 0.000) 1.240 4.882 ( 0.671 0.201 0.000) 0.701 4.893 ( -0.318 0.108 0.000) 0.335 4.925 ( 0.467 0.213 0.000) 0.513 4.935 ( -0.407 0.610 0.000) 0.734 4.938 ( 0.849 0.743 0.000) 1.128 4.963 ( -1.258 0.533 0.000) 1.367 5.240 ( 1.768 0.243 0.000) 1.785 5.280 ( -1.724 0.034 0.000) 1.724 5.362 ( 0.964 0.365 0.000) 1.031 5.383 ( -0.855 0.622 0.000) 1.057======================= Grid point 6 (5/48) =======================q-point: ( 0.00 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( 0.000 9.044 0.000) 9.044 0.461 ( 0.000 9.394 0.000) 9.394 0.613 ( 0.000 14.075 0.000) 14.075 0.655 ( 0.000 7.077 0.000) 7.077 0.693 ( 0.000 3.082 0.000) 3.082 0.717 ( 0.000 1.998 0.000) 1.998 0.815 ( 0.000 1.552 0.000) 1.552 0.869 ( 0.000 0.781 0.000) 0.781 0.903 ( 0.000 1.382 0.000) 1.382 0.993 ( 0.000 -2.775 0.000) 2.775 1.020 ( 0.000 -0.354 0.000) 0.354 1.028 ( 0.000 -2.746 0.000) 2.746 1.050 ( 0.000 2.910 0.000) 2.910 1.143 ( 0.000 1.625 0.000) 1.625 1.145 ( 0.000 -0.082 0.000) 0.082 1.146 ( 0.000 2.851 0.000) 2.851 1.321 ( 0.000 -1.658 0.000) 1.658 1.351 ( 0.000 -1.988 0.000) 1.988 1.373 ( 0.000 0.302 0.000) 0.302 1.413 ( 0.000 -0.333 0.000) 0.333 1.479 ( 0.000 0.622 0.000) 0.622 1.536 ( 0.000 0.083 0.000) 0.083 1.568 ( 0.000 -0.248 0.000) 0.248 1.627 ( 0.000 1.104 0.000) 1.104 1.676 ( 0.000 -1.362 0.000) 1.362 1.688 ( 0.000 -0.803 0.000) 0.803 1.736 ( 0.000 -0.272 0.000) 0.272 1.793 ( 0.000 -0.263 0.000) 0.263 1.809 ( 0.000 -2.822 0.000) 2.822 1.851 ( 0.000 -0.391 0.000) 0.391 1.935 ( 0.000 0.784 0.000) 0.784 1.997 ( 0.000 -2.728 0.000) 2.728 2.165 ( 0.000 -0.760 0.000) 0.760 2.179 ( 0.000 0.158 0.000) 0.158 2.743 ( 0.000 -0.292 0.000) 0.292 2.866 ( 0.000 -3.877 0.000) 3.877 3.006 ( 0.000 2.044 0.000) 2.044 3.073 ( 0.000 0.694 0.000) 0.694 3.329 ( 0.000 -0.229 0.000) 0.229 3.332 ( 0.000 -0.114 0.000) 0.114 3.502 ( 0.000 1.159 0.000) 1.159 3.526 ( 0.000 -0.232 0.000) 0.232 3.715 ( 0.000 -0.437 0.000) 0.437 3.760 ( 0.000 -0.409 0.000) 0.409 3.768 ( 0.000 0.162 0.000) 0.162 3.798 ( 0.000 1.274 0.000) 1.274 3.882 ( 0.000 -0.568 0.000) 0.568 3.935 ( 0.000 0.071 0.000) 0.071 4.746 ( 0.000 -0.470 0.000) 0.470 4.775 ( 0.000 -1.447 0.000) 1.447 4.882 ( 0.000 0.603 0.000) 0.603 4.898 ( 0.000 0.271 0.000) 0.271 4.930 ( 0.000 0.584 0.000) 0.584 4.943 ( 0.000 0.681 0.000) 0.681 4.960 ( 0.000 1.097 0.000) 1.097 4.991 ( 0.000 0.912 0.000) 0.912 5.229 ( 0.000 0.575 0.000) 0.575 5.296 ( 0.000 -0.240 0.000) 0.240 5.357 ( 0.000 0.373 0.000) 0.373 5.413 ( 0.000 1.303 0.000) 1.303======================= Grid point 7 (6/48) =======================q-point: ( 0.33 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.482 ( 4.152 8.415 0.000) 9.384 0.519 ( 3.792 7.349 0.000) 8.269 0.589 ( -3.587 6.202 0.000) 7.164 0.634 ( -2.279 6.218 0.000) 6.623 0.752 ( 10.085 6.942 0.000) 12.243 0.814 ( 2.317 3.376 0.000) 4.095 0.832 ( 3.540 1.972 0.000) 4.052 0.848 ( -0.208 0.054 0.000) 0.215 0.919 ( 0.234 0.662 0.000) 0.702 0.984 ( -4.430 0.444 0.000) 4.453 0.997 ( -0.495 -2.452 0.000) 2.501 1.005 ( -1.733 -2.742 0.000) 3.244 1.025 ( -0.571 2.123 0.000) 2.199 1.084 ( -4.940 3.219 0.000) 5.897 1.152 ( 1.136 1.352 0.000) 1.766 1.162 ( 0.410 0.512 0.000) 0.656 1.339 ( -0.016 -0.984 0.000) 0.984 1.372 ( -4.405 0.036 0.000) 4.406 1.378 ( 2.072 0.051 0.000) 2.073 1.408 ( -1.166 0.183 0.000) 1.180 1.417 ( 4.231 -1.540 0.000) 4.503 1.490 ( -2.097 -0.848 0.000) 2.262 1.631 ( 0.526 0.665 0.000) 0.848 1.649 ( -0.755 -0.596 0.000) 0.961 1.678 ( 2.769 0.119 0.000) 2.771 1.714 ( -1.474 0.733 0.000) 1.646 1.716 ( 2.560 -1.590 0.000) 3.013 1.767 ( -1.485 -2.044 0.000) 2.527 1.831 ( 1.029 -0.690 0.000) 1.239 1.885 ( -3.738 0.591 0.000) 3.785 1.889 ( 3.412 -1.233 0.000) 3.628 1.961 ( -3.078 -2.342 0.000) 3.867 2.169 ( 0.276 -0.495 0.000) 0.567 2.174 ( -0.264 0.018 0.000) 0.265 2.784 ( 3.038 -1.920 0.000) 3.594 2.841 ( -2.201 -3.357 0.000) 4.014 3.023 ( 1.464 1.745 0.000) 2.277 3.056 ( -1.439 1.139 0.000) 1.835 3.329 ( -0.027 -0.198 0.000) 0.200 3.330 ( -0.109 -0.136 0.000) 0.174 3.552 ( 4.227 0.841 0.000) 4.310 3.568 ( 3.833 -0.007 0.000) 3.833 3.647 ( -4.492 -0.305 0.000) 4.502 3.671 ( -5.539 0.769 0.000) 5.592 3.814 ( 2.877 -0.144 0.000) 2.881 3.863 ( -1.755 -0.458 0.000) 1.814 3.864 ( 3.173 0.326 0.000) 3.189 3.916 ( -1.796 0.129 0.000) 1.801 4.753 ( 0.592 -0.695 0.000) 0.913 4.767 ( -0.662 -1.159 0.000) 1.335 4.888 ( 0.476 0.420 0.000) 0.634 4.897 ( -0.254 0.236 0.000) 0.347 4.934 ( 0.545 0.628 0.000) 0.831 4.950 ( -0.805 0.872 0.000) 1.187 4.955 ( 1.001 0.881 0.000) 1.333 4.978 ( -1.094 0.974 0.000) 1.465 5.247 ( 1.518 0.408 0.000) 1.572 5.280 ( -1.420 0.005 0.000) 1.420 5.372 ( 1.275 0.600 0.000) 1.409 5.400 ( -1.177 1.068 0.000) 1.589======================= Grid point 9 (7/48) =======================q-point: ( 0.00 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 0.000 6.563 0.000) 6.563 0.614 ( 0.000 6.192 0.000) 6.192 0.726 ( 0.000 -0.909 0.000) 0.909 0.766 ( 0.000 3.860 0.000) 3.860 0.774 ( 0.000 4.847 0.000) 4.847 0.805 ( 0.000 -1.082 0.000) 1.082 0.862 ( 0.000 9.129 0.000) 9.129 0.880 ( 0.000 -0.158 0.000) 0.158 0.939 ( 0.000 2.581 0.000) 2.581 0.984 ( 0.000 -1.361 0.000) 1.361 0.994 ( 0.000 -1.745 0.000) 1.745 0.994 ( 0.000 3.448 0.000) 3.448 1.117 ( 0.000 3.312 0.000) 3.312 1.169 ( 0.000 1.973 0.000) 1.973 1.202 ( 0.000 4.263 0.000) 4.263 1.210 ( 0.000 3.710 0.000) 3.710 1.278 ( 0.000 -2.775 0.000) 2.775 1.308 ( 0.000 -2.194 0.000) 2.194 1.382 ( 0.000 0.725 0.000) 0.725 1.401 ( 0.000 -0.952 0.000) 0.952 1.465 ( 0.000 -3.165 0.000) 3.165 1.519 ( 0.000 -0.722 0.000) 0.722 1.542 ( 0.000 -2.487 0.000) 2.487 1.649 ( 0.000 1.044 0.000) 1.044 1.672 ( 0.000 0.946 0.000) 0.946 1.682 ( 0.000 0.493 0.000) 0.493 1.729 ( 0.000 -0.597 0.000) 0.597 1.745 ( 0.000 -3.559 0.000) 3.559 1.785 ( 0.000 -0.390 0.000) 0.390 1.837 ( 0.000 -0.905 0.000) 0.905 1.922 ( 0.000 -2.507 0.000) 2.507 1.967 ( 0.000 0.253 0.000) 0.253 2.154 ( 0.000 -0.377 0.000) 0.377 2.189 ( 0.000 0.786 0.000) 0.786 2.738 ( 0.000 -0.203 0.000) 0.203 2.793 ( 0.000 -3.284 0.000) 3.284 3.041 ( 0.000 1.466 0.000) 1.466 3.084 ( 0.000 0.451 0.000) 0.451 3.326 ( 0.000 -0.102 0.000) 0.102 3.329 ( 0.000 -0.155 0.000) 0.155 3.517 ( 0.000 0.031 0.000) 0.031 3.531 ( 0.000 1.023 0.000) 1.023 3.709 ( 0.000 -0.145 0.000) 0.145 3.750 ( 0.000 -0.561 0.000) 0.561 3.767 ( 0.000 -0.216 0.000) 0.216 3.825 ( 0.000 1.300 0.000) 1.300 3.876 ( 0.000 -0.049 0.000) 0.049 3.933 ( 0.000 -0.290 0.000) 0.290 4.737 ( 0.000 -0.463 0.000) 0.463 4.744 ( 0.000 -1.587 0.000) 1.587 4.895 ( 0.000 0.736 0.000) 0.736 4.905 ( 0.000 0.455 0.000) 0.455 4.942 ( 0.000 0.648 0.000) 0.648 4.955 ( 0.000 0.492 0.000) 0.492 4.982 ( 0.000 1.152 0.000) 1.152 5.011 ( 0.000 0.995 0.000) 0.995 5.241 ( 0.000 0.651 0.000) 0.651 5.291 ( 0.000 -0.277 0.000) 0.277 5.364 ( 0.000 0.329 0.000) 0.329 5.441 ( 0.000 1.495 0.000) 1.495======================= Grid point 10 (8/48) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.632 ( 4.234 6.734 0.000) 7.955 0.645 ( 2.381 5.380 0.000) 5.884 0.698 ( -0.797 4.234 0.000) 4.308 0.731 ( -2.967 3.464 0.000) 4.561 0.809 ( 0.974 -0.750 0.000) 1.229 0.836 ( 1.692 -0.245 0.000) 1.710 0.866 ( 0.774 0.586 0.000) 0.971 0.892 ( 2.243 3.357 0.000) 4.037 0.937 ( 0.362 1.393 0.000) 1.439 0.967 ( -0.502 -0.445 0.000) 0.671 0.986 ( -1.698 -0.339 0.000) 1.731 1.001 ( -2.186 3.175 0.000) 3.855 1.091 ( 1.891 4.437 0.000) 4.823 1.159 ( -2.181 3.889 0.000) 4.458 1.203 ( 0.413 3.595 0.000) 3.619 1.206 ( 0.090 3.711 0.000) 3.713 1.312 ( 0.555 -1.661 0.000) 1.751 1.362 ( 5.135 -2.329 0.000) 5.638 1.364 ( -4.677 -0.962 0.000) 4.775 1.392 ( 0.947 0.014 0.000) 0.947 1.414 ( -1.798 0.471 0.000) 1.859 1.444 ( -2.409 -3.753 0.000) 4.460 1.644 ( 3.781 -2.317 0.000) 4.434 1.646 ( -0.093 0.851 0.000) 0.856 1.653 ( -0.286 -0.055 0.000) 0.291 1.708 ( 1.257 0.726 0.000) 1.451 1.710 ( -2.238 -3.361 0.000) 4.038 1.728 ( -0.572 0.390 0.000) 0.692 1.818 ( 2.600 -0.610 0.000) 2.670 1.860 ( 2.159 -1.534 0.000) 2.648 1.891 ( -3.240 -0.616 0.000) 3.298 1.916 ( -3.381 -1.533 0.000) 3.712 2.166 ( 0.839 0.075 0.000) 0.842 2.181 ( -0.623 0.633 0.000) 0.889 2.754 ( 1.293 -1.162 0.000) 1.739 2.781 ( -1.096 -2.656 0.000) 2.874 3.053 ( 0.979 1.217 0.000) 1.562 3.074 ( -0.888 0.719 0.000) 1.143 3.326 ( 0.002 -0.099 0.000) 0.099 3.327 ( -0.115 -0.116 0.000) 0.164 3.556 ( 3.438 -0.159 0.000) 3.442 3.580 ( 4.276 0.922 0.000) 4.374 3.642 ( -4.418 -0.207 0.000) 4.423 3.681 ( -4.846 0.256 0.000) 4.853 3.815 ( 2.634 0.307 0.000) 2.652 3.859 ( -1.528 0.083 0.000) 1.530 3.868 ( 2.687 0.099 0.000) 2.688 3.915 ( -1.681 -0.241 0.000) 1.698 4.738 ( 0.160 -0.731 0.000) 0.748 4.742 ( -0.174 -1.289 0.000) 1.301 4.898 ( 0.195 0.544 0.000) 0.578 4.903 ( -0.240 0.363 0.000) 0.435 4.949 ( 0.730 0.820 0.000) 1.098 4.969 ( -1.042 1.048 0.000) 1.478 4.971 ( 1.262 0.699 0.000) 1.442 4.998 ( -1.156 0.929 0.000) 1.483 5.255 ( 1.169 0.440 0.000) 1.249 5.280 ( -1.004 -0.026 0.000) 1.004 5.384 ( 1.736 0.626 0.000) 1.846 5.423 ( -1.639 1.211 0.000) 2.038======================= Grid point 12 (9/48) =======================q-point: ( 0.00 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( 0.000 3.626 0.000) 3.626 0.695 ( 0.000 -0.097 0.000) 0.097 0.714 ( 0.000 2.471 0.000) 2.471 0.774 ( 0.000 -1.133 0.000) 1.133 0.810 ( 0.000 1.045 0.000) 1.045 0.857 ( 0.000 -1.909 0.000) 1.909 0.867 ( 0.000 4.081 0.000) 4.081 0.967 ( 0.000 -0.772 0.000) 0.772 0.977 ( 0.000 0.238 0.000) 0.238 0.979 ( 0.000 3.309 0.000) 3.309 0.999 ( 0.000 3.019 0.000) 3.019 1.113 ( 0.000 6.414 0.000) 6.414 1.170 ( 0.000 2.048 0.000) 2.048 1.210 ( 0.000 2.165 0.000) 2.165 1.224 ( 0.000 -2.080 0.000) 2.080 1.266 ( 0.000 -1.968 0.000) 1.968 1.279 ( 0.000 2.834 0.000) 2.834 1.295 ( 0.000 4.671 0.000) 4.671 1.374 ( 0.000 -1.889 0.000) 1.889 1.377 ( 0.000 -4.815 0.000) 4.815 1.409 ( 0.000 2.048 0.000) 2.048 1.486 ( 0.000 -2.703 0.000) 2.703 1.504 ( 0.000 -1.199 0.000) 1.199 1.660 ( 0.000 -0.623 0.000) 0.623 1.679 ( 0.000 -2.304 0.000) 2.304 1.698 ( 0.000 1.358 0.000) 1.358 1.701 ( 0.000 1.108 0.000) 1.108 1.715 ( 0.000 -0.620 0.000) 0.620 1.774 ( 0.000 -0.952 0.000) 0.952 1.821 ( 0.000 -0.558 0.000) 0.558 1.873 ( 0.000 -2.003 0.000) 2.003 1.976 ( 0.000 0.410 0.000) 0.410 2.149 ( 0.000 -0.132 0.000) 0.132 2.206 ( 0.000 0.874 0.000) 0.874 2.736 ( 0.000 -0.072 0.000) 0.072 2.742 ( 0.000 -1.926 0.000) 1.926 3.061 ( 0.000 0.606 0.000) 0.606 3.090 ( 0.000 0.165 0.000) 0.165 3.325 ( 0.000 0.030 0.000) 0.030 3.326 ( 0.000 -0.133 0.000) 0.133 3.516 ( 0.000 -0.015 0.000) 0.015 3.552 ( 0.000 0.903 0.000) 0.903 3.709 ( 0.000 0.140 0.000) 0.140 3.739 ( 0.000 -0.493 0.000) 0.493 3.760 ( 0.000 -0.465 0.000) 0.465 3.847 ( 0.000 0.915 0.000) 0.915 3.880 ( 0.000 0.410 0.000) 0.410 3.925 ( 0.000 -0.533 0.000) 0.533 4.716 ( 0.000 -1.237 0.000) 1.237 4.728 ( 0.000 -0.335 0.000) 0.335 4.909 ( 0.000 0.609 0.000) 0.609 4.915 ( 0.000 0.484 0.000) 0.484 4.954 ( 0.000 0.513 0.000) 0.513 4.961 ( 0.000 0.192 0.000) 0.192 5.004 ( 0.000 1.051 0.000) 1.051 5.027 ( 0.000 0.580 0.000) 0.580 5.253 ( 0.000 0.538 0.000) 0.538 5.286 ( 0.000 -0.242 0.000) 0.242 5.369 ( 0.000 0.176 0.000) 0.176 5.469 ( 0.000 1.202 0.000) 1.202======================= Grid point 13 (10/48) =======================q-point: ( 0.33 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( 1.839 3.047 0.000) 3.559 0.736 ( 4.979 3.152 0.000) 5.893 0.742 ( 3.105 0.796 0.000) 3.206 0.768 ( -0.504 0.883 0.000) 1.017 0.797 ( -0.772 0.504 0.000) 0.922 0.832 ( -2.078 -0.967 0.000) 2.292 0.886 ( 0.735 2.227 0.000) 2.345 0.925 ( -4.211 0.643 0.000) 4.259 0.973 ( 0.593 -0.756 0.000) 0.961 0.976 ( -0.192 2.064 0.000) 2.073 0.983 ( 1.424 1.465 0.000) 2.043 1.066 ( -5.266 2.662 0.000) 5.901 1.189 ( 3.866 4.739 0.000) 6.115 1.226 ( 0.617 2.834 0.000) 2.901 1.265 ( 1.292 -0.125 0.000) 1.298 1.286 ( -0.500 4.122 0.000) 4.152 1.292 ( 0.545 1.779 0.000) 1.860 1.308 ( 3.290 -2.626 0.000) 4.210 1.337 ( -3.846 -1.543 0.000) 4.144 1.358 ( -1.709 -4.425 0.000) 4.744 1.410 ( 0.406 1.585 0.000) 1.636 1.427 ( -1.459 0.836 0.000) 1.681 1.575 ( 3.449 -3.712 0.000) 5.067 1.639 ( -2.646 -3.549 0.000) 4.427 1.663 ( 0.205 0.666 0.000) 0.697 1.675 ( -0.943 1.241 0.000) 1.559 1.723 ( 0.830 0.676 0.000) 1.071 1.731 ( 0.248 -0.079 0.000) 0.260 1.805 ( 3.454 -0.702 0.000) 3.524 1.835 ( 1.218 -0.976 0.000) 1.561 1.859 ( -1.212 -1.614 0.000) 2.018 1.908 ( -5.315 -0.027 0.000) 5.315 2.170 ( 1.435 0.283 0.000) 1.462 2.196 ( -0.952 0.727 0.000) 1.198 2.737 ( 0.106 -0.605 0.000) 0.615 2.740 ( -0.149 -1.531 0.000) 1.539 3.070 ( 0.679 0.505 0.000) 0.846 3.084 ( -0.567 0.286 0.000) 0.635 3.325 ( -0.018 0.017 0.000) 0.024 3.325 ( -0.038 -0.055 0.000) 0.067 3.553 ( 3.309 -0.119 0.000) 3.311 3.596 ( 3.836 0.662 0.000) 3.893 3.639 ( -4.604 -0.097 0.000) 4.605 3.682 ( -3.814 -0.078 0.000) 3.815 3.823 ( 2.874 0.423 0.000) 2.905 3.866 ( -1.318 0.538 0.000) 1.424 3.869 ( 1.795 -0.019 0.000) 1.795 3.907 ( -1.586 -0.530 0.000) 1.672 4.719 ( 0.283 -1.013 0.000) 1.051 4.725 ( -0.283 -0.562 0.000) 0.629 4.908 ( -0.052 0.470 0.000) 0.473 4.910 ( -0.271 0.361 0.000) 0.452 4.964 ( 1.036 0.758 0.000) 1.283 4.981 ( 1.486 0.328 0.000) 1.522 4.990 ( -1.182 1.017 0.000) 1.559 5.012 ( -1.311 0.485 0.000) 1.398 5.263 ( 0.793 0.326 0.000) 0.857 5.279 ( -0.623 -0.058 0.000) 0.626 5.395 ( 2.245 0.463 0.000) 2.292 5.445 ( -2.107 0.970 0.000) 2.320======================= Grid point 15 (11/48) =======================q-point: ( 0.00 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.687 ( 0.000 -0.073 0.000) 0.073 0.702 ( 0.000 1.077 0.000) 1.077 0.758 ( 0.000 1.219 0.000) 1.219 0.764 ( 0.000 -0.083 0.000) 0.083 0.821 ( 0.000 0.208 0.000) 0.208 0.822 ( 0.000 -1.218 0.000) 1.218 0.919 ( 0.000 1.144 0.000) 1.144 0.964 ( 0.000 0.164 0.000) 0.164 0.982 ( 0.000 0.160 0.000) 0.160 1.022 ( 0.000 1.128 0.000) 1.128 1.043 ( 0.000 1.215 0.000) 1.215 1.158 ( 0.000 -0.586 0.000) 0.586 1.197 ( 0.000 0.721 0.000) 0.721 1.230 ( 0.000 -0.164 0.000) 0.164 1.247 ( 0.000 1.515 0.000) 1.515 1.259 ( 0.000 2.918 0.000) 2.918 1.301 ( 0.000 -2.183 0.000) 2.183 1.315 ( 0.000 0.891 0.000) 0.891 1.324 ( 0.000 -3.076 0.000) 3.076 1.374 ( 0.000 2.709 0.000) 2.709 1.449 ( 0.000 1.427 0.000) 1.427 1.450 ( 0.000 -0.859 0.000) 0.859 1.473 ( 0.000 -1.536 0.000) 1.536 1.621 ( 0.000 -1.464 0.000) 1.464 1.670 ( 0.000 -0.093 0.000) 0.093 1.711 ( 0.000 0.159 0.000) 0.159 1.718 ( 0.000 0.498 0.000) 0.498 1.718 ( 0.000 0.551 0.000) 0.551 1.750 ( 0.000 -1.067 0.000) 1.067 1.815 ( 0.000 -0.100 0.000) 0.100 1.847 ( 0.000 -0.639 0.000) 0.639 1.982 ( 0.000 0.131 0.000) 0.131 2.148 ( 0.000 -0.016 0.000) 0.016 2.219 ( 0.000 0.376 0.000) 0.376 2.717 ( 0.000 -0.602 0.000) 0.602 2.735 ( 0.000 -0.008 0.000) 0.008 3.068 ( 0.000 0.109 0.000) 0.109 3.092 ( 0.000 0.024 0.000) 0.024 3.324 ( 0.000 -0.053 0.000) 0.053 3.326 ( 0.000 0.036 0.000) 0.036 3.516 ( 0.000 0.023 0.000) 0.023 3.564 ( 0.000 0.333 0.000) 0.333 3.713 ( 0.000 0.164 0.000) 0.164 3.732 ( 0.000 -0.196 0.000) 0.196 3.752 ( 0.000 -0.297 0.000) 0.297 3.859 ( 0.000 0.323 0.000) 0.323 3.889 ( 0.000 0.452 0.000) 0.452 3.914 ( 0.000 -0.467 0.000) 0.467 4.698 ( 0.000 -0.467 0.000) 0.467 4.724 ( 0.000 -0.122 0.000) 0.122 4.918 ( 0.000 0.236 0.000) 0.236 4.923 ( 0.000 0.228 0.000) 0.228 4.961 ( 0.000 0.197 0.000) 0.197 4.963 ( 0.000 0.015 0.000) 0.015 5.021 ( 0.000 0.570 0.000) 0.570 5.033 ( 0.000 0.036 0.000) 0.036 5.261 ( 0.000 0.215 0.000) 0.215 5.282 ( 0.000 -0.099 0.000) 0.099 5.371 ( 0.000 0.044 0.000) 0.044 5.486 ( 0.000 0.462 0.000) 0.462======================= Grid point 16 (12/48) =======================q-point: ( 0.33 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.749 ( 1.272 -0.062 0.000) 1.273 0.758 ( 3.175 1.131 0.000) 3.371 0.768 ( 2.834 0.840 0.000) 2.955 0.803 ( 4.823 1.139 0.000) 4.956 0.805 ( -0.084 -1.357 0.000) 1.360 0.810 ( -0.184 0.582 0.000) 0.611 0.926 ( -3.002 1.252 0.000) 3.253 0.930 ( -7.169 0.055 0.000) 7.170 0.960 ( 1.908 -0.506 0.000) 1.974 1.006 ( -1.969 0.837 0.000) 2.139 1.009 ( 2.937 0.846 0.000) 3.056 1.100 ( -5.234 0.841 0.000) 5.302 1.232 ( 3.004 0.103 0.000) 3.006 1.248 ( 1.968 -1.094 0.000) 2.251 1.268 ( -0.399 1.263 0.000) 1.324 1.288 ( -0.971 -1.994 0.000) 2.218 1.290 ( 1.491 0.950 0.000) 1.768 1.307 ( -0.919 -0.901 0.000) 1.287 1.335 ( 1.247 1.490 0.000) 1.943 1.357 ( -1.278 2.193 0.000) 2.538 1.442 ( -0.288 1.164 0.000) 1.199 1.443 ( -0.238 0.611 0.000) 0.655 1.510 ( 3.000 -2.419 0.000) 3.854 1.581 ( -3.325 -1.868 0.000) 3.814 1.672 ( 0.631 0.247 0.000) 0.678 1.693 ( -1.234 0.491 0.000) 1.328 1.728 ( 0.765 -0.112 0.000) 0.773 1.733 ( 0.281 0.262 0.000) 0.384 1.793 ( 4.221 -0.437 0.000) 4.244 1.823 ( 0.669 -0.284 0.000) 0.727 1.838 ( -0.760 -0.517 0.000) 0.920 1.907 ( -5.820 -0.055 0.000) 5.821 2.174 ( 1.806 0.150 0.000) 1.812 2.206 ( -1.160 0.316 0.000) 1.203 2.720 ( 0.323 -0.477 0.000) 0.576 2.729 ( -0.469 -0.179 0.000) 0.502 3.075 ( 0.589 0.094 0.000) 0.596 3.087 ( -0.454 0.052 0.000) 0.457 3.325 ( 0.050 -0.012 0.000) 0.052 3.326 ( -0.047 0.028 0.000) 0.055 3.551 ( 3.201 -0.032 0.000) 3.202 3.605 ( 3.495 0.232 0.000) 3.503 3.638 ( -4.805 -0.029 0.000) 4.805 3.681 ( -3.117 -0.066 0.000) 3.118 3.830 ( 3.544 0.176 0.000) 3.548 3.868 ( 0.829 -0.019 0.000) 0.830 3.879 ( -1.094 0.701 0.000) 1.299 3.895 ( -1.641 -0.672 0.000) 1.773 4.705 ( 0.556 -0.384 0.000) 0.676 4.717 ( -0.565 -0.212 0.000) 0.603 4.915 ( -0.186 0.187 0.000) 0.264 4.915 ( -0.315 0.155 0.000) 0.351 4.977 ( 1.365 0.459 0.000) 1.440 4.984 ( 1.528 -0.069 0.000) 1.529 5.007 ( -1.242 0.663 0.000) 1.408 5.016 ( -1.438 -0.103 0.000) 1.442 5.267 ( 0.529 0.118 0.000) 0.542 5.278 ( -0.400 -0.033 0.000) 0.401 5.402 ( 2.597 0.171 0.000) 2.603 5.459 ( -2.401 0.373 0.000) 2.430======================= Grid point 33 (13/48) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.242 ( 0.000 0.000 12.625) 12.625 0.255 ( 0.000 0.000 12.484) 12.484 0.528 ( 0.000 0.000 7.137) 7.137 0.532 ( 0.000 0.000 25.267) 25.267 0.672 ( 0.000 0.000 2.463) 2.463 0.698 ( 0.000 0.000 4.876) 4.876 0.853 ( 0.000 0.000 8.792) 8.792 0.862 ( 0.000 0.000 0.698) 0.698 0.912 ( 0.000 0.000 4.468) 4.468 0.980 ( 0.000 0.000 -4.580) 4.580 1.015 ( 0.000 0.000 0.473) 0.473 1.041 ( 0.000 0.000 -1.441) 1.441 1.044 ( 0.000 0.000 -7.133) 7.133 1.092 ( 0.000 0.000 0.027) 0.027 1.095 ( 0.000 0.000 -0.985) 0.985 1.114 ( 0.000 0.000 -4.893) 4.893 1.342 ( 0.000 0.000 -1.435) 1.435 1.369 ( 0.000 0.000 0.396) 0.396 1.391 ( 0.000 0.000 2.608) 2.608 1.451 ( 0.000 0.000 3.356) 3.356 1.482 ( 0.000 0.000 1.035) 1.035 1.611 ( 0.000 0.000 -1.041) 1.041 1.619 ( 0.000 0.000 3.633) 3.633 1.629 ( 0.000 0.000 2.146) 2.146 1.690 ( 0.000 0.000 -0.597) 0.597 1.705 ( 0.000 0.000 -3.600) 3.600 1.715 ( 0.000 0.000 0.208) 0.208 1.801 ( 0.000 0.000 -0.759) 0.759 1.835 ( 0.000 0.000 1.974) 1.974 1.842 ( 0.000 0.000 -2.598) 2.598 1.950 ( 0.000 0.000 2.446) 2.446 2.041 ( 0.000 0.000 -2.015) 2.015 2.206 ( 0.000 0.000 1.767) 1.767 2.219 ( 0.000 0.000 3.568) 3.568 2.665 ( 0.000 0.000 -6.947) 6.947 2.856 ( 0.000 0.000 -8.116) 8.116 3.032 ( 0.000 0.000 6.362) 6.362 3.116 ( 0.000 0.000 6.758) 6.758 3.339 ( 0.000 0.000 -0.039) 0.039 3.474 ( 0.000 0.000 -0.023) 0.023 3.526 ( 0.000 0.000 -0.679) 0.679 3.536 ( 0.000 0.000 -2.299) 2.299 3.730 ( 0.000 0.000 0.166) 0.166 3.735 ( 0.000 0.000 0.313) 0.313 3.757 ( 0.000 0.000 0.107) 0.107 3.775 ( 0.000 0.000 0.169) 0.169 3.918 ( 0.000 0.000 0.788) 0.788 3.931 ( 0.000 0.000 0.565) 0.565 4.764 ( 0.000 0.000 0.608) 0.608 4.805 ( 0.000 0.000 -0.273) 0.273 4.877 ( 0.000 0.000 0.691) 0.691 4.899 ( 0.000 0.000 0.454) 0.454 4.917 ( 0.000 0.000 -0.001) 0.001 4.925 ( 0.000 0.000 0.045) 0.045 4.932 ( 0.000 0.000 0.216) 0.216 4.972 ( 0.000 0.000 -0.182) 0.182 5.236 ( 0.000 0.000 0.444) 0.444 5.298 ( 0.000 0.000 -0.154) 0.154 5.349 ( 0.000 0.000 0.125) 0.125 5.385 ( 0.000 0.000 -0.031) 0.031======================= Grid point 34 (14/48) =======================q-point: ( 0.33 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.331 ( 6.676 0.000 9.550) 11.652 0.388 ( 9.752 0.000 7.148) 12.091 0.498 ( -8.545 0.000 6.037) 10.463 0.533 ( -2.039 0.000 6.423) 6.739 0.705 ( 10.744 0.000 10.996) 15.374 0.762 ( -3.424 0.000 2.203) 4.072 0.809 ( 1.015 0.000 6.201) 6.283 0.879 ( 6.103 0.000 2.492) 6.592 0.933 ( -1.551 0.000 3.806) 4.110 0.973 ( -1.385 0.000 2.345) 2.723 0.990 ( -1.475 0.000 0.861) 1.708 1.028 ( -5.395 0.000 0.582) 5.426 1.081 ( 1.787 0.000 -3.847) 4.242 1.092 ( 0.992 0.000 -0.388) 1.065 1.099 ( -0.392 0.000 -5.918) 5.931 1.108 ( 0.418 0.000 -1.699) 1.750 1.337 ( -0.227 0.000 -1.604) 1.620 1.358 ( -1.963 0.000 -0.131) 1.968 1.376 ( 0.494 0.000 -0.267) 0.561 1.432 ( -2.251 0.000 1.890) 2.939 1.467 ( 2.599 0.000 3.334) 4.228 1.539 ( -4.595 0.000 1.392) 4.801 1.646 ( 1.853 0.000 2.005) 2.730 1.683 ( -0.896 0.000 -0.187) 0.915 1.690 ( 3.290 0.000 -0.019) 3.291 1.716 ( 0.208 0.000 0.360) 0.416 1.721 ( 0.274 0.000 -2.132) 2.149 1.741 ( -2.703 0.000 1.657) 3.171 1.857 ( 2.032 0.000 2.215) 3.006 1.894 ( 3.830 0.000 -3.070) 4.909 1.912 ( -2.878 0.000 2.595) 3.876 1.989 ( -4.414 0.000 -2.311) 4.982 2.212 ( 0.345 0.000 2.117) 2.145 2.217 ( -0.160 0.000 2.982) 2.986 2.742 ( 4.863 0.000 -9.538) 10.706 2.824 ( -2.920 0.000 -8.633) 9.113 3.055 ( 1.913 0.000 6.357) 6.638 3.096 ( -1.737 0.000 6.592) 6.817 3.355 ( 1.741 0.000 1.118) 2.069 3.424 ( -5.249 0.000 2.886) 5.990 3.524 ( 3.710 0.000 0.077) 3.711 3.567 ( 3.155 0.000 -0.799) 3.255 3.633 ( -4.808 0.000 0.402) 4.825 3.667 ( -4.514 0.000 -0.111) 4.516 3.838 ( 3.448 0.000 0.220) 3.455 3.839 ( 3.860 0.000 0.255) 3.869 3.897 ( -1.932 0.000 0.640) 2.036 3.906 ( -2.247 0.000 0.590) 2.324 4.774 ( 0.874 0.000 0.496) 1.004 4.794 ( -0.897 0.000 0.141) 0.908 4.883 ( 0.521 0.000 0.321) 0.612 4.894 ( -0.485 0.000 0.202) 0.526 4.922 ( 0.324 0.000 -0.297) 0.440 4.925 ( -0.034 0.000 -0.075) 0.082 4.938 ( 0.657 0.000 0.593) 0.885 4.959 ( -1.081 0.000 0.145) 1.090 5.247 ( 1.357 0.000 0.712) 1.533 5.281 ( -1.494 0.000 0.226) 1.511 5.358 ( 0.806 0.000 -0.046) 0.808 5.376 ( -0.775 0.000 -0.070) 0.778======================= Grid point 36 (15/48) =======================q-point: ( 0.00 0.09 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.309 ( 0.000 5.595 8.818) 10.443 0.320 ( 0.000 6.760 9.455) 11.623 0.566 ( 0.000 3.433 5.033) 6.092 0.608 ( 0.000 5.931 17.728) 18.694 0.689 ( 0.000 2.043 2.791) 3.459 0.698 ( 0.000 0.270 3.739) 3.748 0.817 ( 0.000 -1.637 2.303) 2.826 0.903 ( 0.000 2.206 6.051) 6.440 0.925 ( 0.000 0.801 4.560) 4.630 0.966 ( 0.000 0.176 -4.792) 4.795 1.022 ( 0.000 -1.816 -4.201) 4.577 1.041 ( 0.000 1.104 2.153) 2.420 1.069 ( 0.000 2.673 -2.589) 3.721 1.078 ( 0.000 -1.170 0.107) 1.175 1.103 ( 0.000 -0.750 -4.659) 4.719 1.116 ( 0.000 1.468 -0.664) 1.611 1.327 ( 0.000 -1.184 -0.992) 1.545 1.365 ( 0.000 -0.764 -0.755) 1.074 1.395 ( 0.000 0.426 2.720) 2.753 1.451 ( 0.000 -0.039 3.240) 3.241 1.488 ( 0.000 0.444 0.387) 0.590 1.573 ( 0.000 -2.581 2.479) 3.578 1.605 ( 0.000 -1.363 2.208) 2.595 1.628 ( 0.000 0.047 1.741) 1.741 1.671 ( 0.000 -0.246 -2.492) 2.504 1.694 ( 0.000 0.208 -0.283) 0.351 1.758 ( 0.000 -0.317 -0.926) 0.979 1.783 ( 0.000 -0.134 -1.830) 1.835 1.832 ( 0.000 -1.104 -2.038) 2.318 1.838 ( 0.000 0.005 1.742) 1.742 1.957 ( 0.000 0.621 2.278) 2.362 2.024 ( 0.000 -1.709 -1.890) 2.548 2.200 ( 0.000 -0.549 2.048) 2.120 2.213 ( 0.000 -0.505 3.471) 3.508 2.667 ( 0.000 0.167 -6.808) 6.810 2.838 ( 0.000 -1.860 -7.997) 8.210 3.042 ( 0.000 0.941 5.959) 6.033 3.120 ( 0.000 0.345 5.956) 5.966 3.335 ( 0.000 -0.306 -0.112) 0.326 3.447 ( 0.000 -5.404 3.291) 6.327 3.481 ( 0.000 0.769 -0.045) 0.770 3.525 ( 0.000 -0.137 -0.603) 0.618 3.729 ( 0.000 -0.514 0.384) 0.641 3.754 ( 0.000 1.457 -0.873) 1.699 3.761 ( 0.000 0.278 -0.057) 0.284 3.771 ( 0.000 -0.166 0.076) 0.183 3.906 ( 0.000 -0.818 0.843) 1.175 3.938 ( 0.000 0.226 0.464) 0.516 4.760 ( 0.000 -0.333 0.597) 0.684 4.797 ( 0.000 -0.822 -0.197) 0.845 4.879 ( 0.000 0.275 0.659) 0.714 4.900 ( 0.000 0.085 0.470) 0.477 4.921 ( 0.000 0.424 0.068) 0.429 4.925 ( 0.000 0.193 -0.311) 0.366 4.947 ( 0.000 1.146 0.522) 1.259 4.977 ( 0.000 0.520 -0.092) 0.528 5.231 ( 0.000 -0.116 0.781) 0.790 5.302 ( 0.000 0.278 0.065) 0.285 5.348 ( 0.000 -0.085 -0.145) 0.168 5.392 ( 0.000 0.695 -0.083) 0.700======================= Grid point 37 (16/48) =======================q-point: ( 0.33 0.09 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( 5.384 4.128 7.113) 9.829 0.441 ( 7.679 4.456 5.702) 10.552 0.514 ( -5.934 2.309 4.626) 7.870 0.585 ( -2.592 4.385 4.619) 6.877 0.735 ( 4.666 1.762 3.912) 6.339 0.767 ( -0.333 1.088 2.764) 2.989 0.825 ( 4.348 1.656 7.509) 8.834 0.886 ( 3.886 0.883 2.218) 4.561 0.940 ( 0.201 0.419 3.670) 3.700 0.972 ( -3.477 -0.187 -0.412) 3.506 0.999 ( -0.821 0.168 -0.451) 0.952 1.030 ( -2.379 0.322 3.130) 3.945 1.070 ( -0.529 -0.924 1.135) 1.557 1.081 ( 0.119 0.178 -1.153) 1.173 1.099 ( 0.122 0.435 -5.426) 5.444 1.123 ( 0.328 0.761 -0.070) 0.831 1.331 ( 0.033 -0.531 -1.722) 1.802 1.360 ( -1.402 0.071 -0.320) 1.440 1.376 ( -0.474 0.081 -0.225) 0.531 1.432 ( -1.521 0.090 2.106) 2.599 1.468 ( 2.160 -0.098 3.109) 3.787 1.531 ( -3.384 -0.770 1.350) 3.724 1.636 ( 1.521 -1.094 0.604) 1.968 1.651 ( 0.770 -1.849 -0.666) 2.111 1.685 ( 0.599 -0.169 0.616) 0.876 1.700 ( -0.055 -0.112 0.631) 0.643 1.738 ( -0.074 -0.309 -0.093) 0.331 1.764 ( -1.336 1.032 -2.101) 2.696 1.857 ( 1.838 -0.041 2.410) 3.031 1.882 ( 3.969 -1.094 -2.674) 4.909 1.918 ( -2.912 0.508 2.384) 3.797 1.975 ( -4.128 -1.377 -2.266) 4.906 2.201 ( 0.053 -0.679 2.292) 2.392 2.214 ( 0.109 -0.427 3.209) 3.239 2.726 ( 3.973 -1.274 -8.226) 9.223 2.809 ( -2.529 -1.584 -8.205) 8.731 3.063 ( 1.744 0.738 5.957) 6.251 3.101 ( -1.639 0.462 5.946) 6.185 3.348 ( 1.305 -0.616 0.853) 1.676 3.394 ( -3.140 -2.288 2.908) 4.853 3.532 ( 4.140 0.772 -0.056) 4.212 3.567 ( 3.438 -0.090 -0.622) 3.495 3.644 ( -5.340 0.763 -0.004) 5.394 3.662 ( -4.450 -0.282 -0.021) 4.459 3.826 ( 3.292 -0.550 0.469) 3.371 3.851 ( 3.593 0.522 -0.132) 3.633 3.885 ( -1.880 -0.732 0.784) 2.165 3.915 ( -2.096 0.356 0.334) 2.152 4.770 ( 0.777 -0.466 0.500) 1.035 4.787 ( -0.782 -0.680 0.157) 1.048 4.884 ( 0.358 0.125 0.276) 0.469 4.897 ( -0.298 0.271 0.345) 0.530 4.919 ( 0.033 0.151 -0.373) 0.404 4.936 ( 0.744 0.499 -0.109) 0.903 4.946 ( -0.065 0.936 0.679) 1.158 4.965 ( -0.910 0.591 0.224) 1.108 5.246 ( 1.216 -0.070 0.524) 1.326 5.287 ( -1.233 0.433 0.576) 1.428 5.357 ( 0.705 -0.017 -0.404) 0.813 5.384 ( -0.654 0.671 -0.016) 0.937======================= Grid point 39 (17/48) =======================q-point: ( 0.00 0.18 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.451 ( 0.000 7.914 2.047) 8.175 0.467 ( 0.000 7.523 6.046) 9.651 0.643 ( 0.000 4.055 0.692) 4.114 0.681 ( 0.000 1.426 1.194) 1.860 0.725 ( 0.000 2.646 1.878) 3.245 0.759 ( 0.000 2.983 0.338) 3.002 0.808 ( 0.000 1.551 5.991) 6.189 0.934 ( 0.000 0.648 2.103) 2.201 0.943 ( 0.000 1.708 5.633) 5.886 0.987 ( 0.000 -1.390 -0.618) 1.521 0.995 ( 0.000 1.481 -2.613) 3.004 1.052 ( 0.000 0.195 -0.294) 0.353 1.057 ( 0.000 -0.256 3.706) 3.715 1.086 ( 0.000 0.851 -2.590) 2.726 1.145 ( 0.000 3.763 -1.340) 3.994 1.149 ( 0.000 1.954 0.297) 1.976 1.302 ( 0.000 -1.465 -1.290) 1.952 1.335 ( 0.000 -2.104 -1.431) 2.545 1.403 ( 0.000 0.246 2.872) 2.883 1.447 ( 0.000 -0.520 2.809) 2.857 1.498 ( 0.000 0.455 -0.468) 0.653 1.531 ( 0.000 -2.115 1.366) 2.518 1.569 ( 0.000 -2.101 -0.641) 2.196 1.632 ( 0.000 0.347 0.627) 0.717 1.672 ( 0.000 -0.203 -1.036) 1.056 1.695 ( 0.000 -0.077 0.563) 0.568 1.727 ( 0.000 -1.292 -1.315) 1.843 1.786 ( 0.000 -0.437 -3.709) 3.735 1.799 ( 0.000 -2.124 -0.746) 2.251 1.834 ( 0.000 -0.424 2.534) 2.569 1.960 ( 0.000 -1.570 -0.038) 1.571 1.990 ( 0.000 -0.450 0.477) 0.656 2.189 ( 0.000 -0.418 2.601) 2.635 2.206 ( 0.000 -0.033 3.090) 3.090 2.670 ( 0.000 0.139 -6.441) 6.442 2.788 ( 0.000 -3.023 -7.027) 7.649 3.065 ( 0.000 1.323 5.039) 5.210 3.126 ( 0.000 0.209 4.874) 4.878 3.328 ( 0.000 -0.372 -0.285) 0.469 3.372 ( 0.000 -2.414 2.451) 3.440 3.501 ( 0.000 1.143 -0.103) 1.147 3.522 ( 0.000 -0.128 -0.407) 0.426 3.719 ( 0.000 -0.438 0.425) 0.611 3.762 ( 0.000 -0.308 0.250) 0.397 3.765 ( 0.000 0.043 -0.306) 0.309 3.787 ( 0.000 1.445 -0.885) 1.695 3.891 ( 0.000 -0.606 0.816) 1.016 3.938 ( 0.000 -0.164 0.134) 0.212 4.752 ( 0.000 -0.524 0.538) 0.751 4.775 ( 0.000 -1.333 -0.011) 1.333 4.888 ( 0.000 0.576 0.616) 0.843 4.903 ( 0.000 0.258 0.475) 0.541 4.932 ( 0.000 0.641 0.185) 0.667 4.933 ( 0.000 0.563 -0.642) 0.854 4.971 ( 0.000 1.207 0.820) 1.460 4.993 ( 0.000 1.074 0.124) 1.081 5.234 ( 0.000 0.393 0.602) 0.719 5.306 ( 0.000 0.083 0.804) 0.808 5.349 ( 0.000 0.189 -0.724) 0.749 5.410 ( 0.000 1.056 -0.380) 1.122======================= Grid point 40 (18/48) =======================q-point: ( 0.33 0.18 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( 2.407 6.227 1.931) 6.950 0.535 ( 1.749 5.085 3.322) 6.321 0.593 ( 0.399 5.217 1.767) 5.523 0.681 ( -2.163 4.862 2.172) 5.747 0.743 ( 0.416 -0.244 -2.700) 2.742 0.804 ( 1.495 1.720 -0.274) 2.295 0.866 ( 5.603 1.488 3.882) 6.977 0.909 ( 1.138 1.313 1.711) 2.438 0.945 ( -1.138 -1.036 -0.882) 1.774 0.953 ( -1.768 -0.391 2.483) 3.074 1.009 ( -1.119 1.331 2.121) 2.743 1.035 ( -0.082 0.231 2.052) 2.067 1.068 ( 0.358 0.923 4.048) 4.168 1.090 ( -0.134 1.002 -1.316) 1.660 1.141 ( -0.068 3.510 -0.958) 3.639 1.146 ( -0.495 1.855 1.670) 2.544 1.317 ( 0.335 -0.986 -1.933) 2.196 1.354 ( 1.316 -0.773 -1.192) 1.937 1.381 ( -3.462 0.339 0.608) 3.531 1.435 ( 0.149 0.019 2.646) 2.650 1.459 ( 0.943 -0.774 2.906) 3.152 1.508 ( -2.107 -1.751 0.338) 2.761 1.608 ( 1.374 -1.492 -2.530) 3.243 1.625 ( -0.177 -0.828 -1.288) 1.541 1.683 ( -0.329 -1.104 1.049) 1.559 1.698 ( 0.160 0.811 0.023) 0.827 1.724 ( 1.129 -0.872 -0.535) 1.524 1.758 ( -1.685 -1.313 -1.990) 2.920 1.848 ( 2.799 -1.319 -0.190) 3.100 1.862 ( 2.934 -0.497 0.621) 3.040 1.921 ( -3.039 -1.115 0.046) 3.238 1.944 ( -3.714 -0.819 -0.091) 3.804 2.193 ( 0.224 -0.069 2.595) 2.605 2.205 ( -0.051 -0.292 3.264) 3.277 2.703 ( 2.423 -0.988 -6.890) 7.370 2.766 ( -1.796 -2.529 -6.958) 7.618 3.081 ( 1.313 1.017 4.986) 5.256 3.111 ( -1.272 0.485 4.890) 5.076 3.335 ( 0.667 -0.627 0.286) 0.959 3.355 ( -1.186 -1.528 1.622) 2.524 3.550 ( 4.128 0.881 -0.144) 4.223 3.565 ( 3.799 0.061 -0.354) 3.816 3.648 ( -4.518 -0.213 0.112) 4.524 3.668 ( -5.347 0.674 -0.315) 5.398 3.818 ( 2.875 -0.204 0.437) 2.915 3.858 ( 2.925 0.165 -0.306) 2.945 3.874 ( -1.267 -0.387 0.742) 1.519 3.917 ( -1.906 -0.049 0.015) 1.907 4.757 ( 0.486 -0.738 0.459) 0.996 4.769 ( -0.469 -1.106 0.224) 1.222 4.888 ( 0.059 0.315 0.197) 0.376 4.904 ( -0.020 0.432 0.601) 0.740 4.928 ( 0.118 0.694 -0.463) 0.843 4.947 ( 0.547 0.671 -0.034) 0.867 4.968 ( -0.041 1.081 0.813) 1.353 4.981 ( -0.892 1.038 0.293) 1.400 5.247 ( 0.912 0.236 0.275) 0.981 5.295 ( -0.820 0.306 1.199) 1.484 5.361 ( 0.887 0.419 -0.976) 1.383 5.400 ( -0.793 0.871 -0.186) 1.192======================= Grid point 42 (19/48) =======================q-point: ( 0.00 0.27 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.590 ( 0.000 5.576 -1.738) 5.841 0.599 ( 0.000 5.715 3.929) 6.935 0.697 ( 0.000 0.849 -1.202) 1.472 0.728 ( 0.000 4.761 -2.236) 5.260 0.776 ( 0.000 -0.309 -1.438) 1.471 0.786 ( 0.000 3.063 0.690) 3.140 0.849 ( 0.000 1.441 -0.142) 1.448 0.943 ( 0.000 -1.202 2.530) 2.801 0.959 ( 0.000 1.754 1.333) 2.203 0.982 ( 0.000 -1.838 -1.677) 2.488 1.000 ( 0.000 2.545 2.140) 3.325 1.083 ( 0.000 2.308 7.916) 8.246 1.085 ( 0.000 2.229 -2.820) 3.594 1.118 ( 0.000 2.329 -2.452) 3.382 1.194 ( 0.000 2.009 -1.231) 2.356 1.220 ( 0.000 3.597 -0.808) 3.686 1.266 ( 0.000 -1.880 -1.535) 2.427 1.294 ( 0.000 -1.740 -0.572) 1.831 1.404 ( 0.000 -0.132 2.313) 2.317 1.427 ( 0.000 -1.444 1.621) 2.171 1.461 ( 0.000 -4.124 -1.801) 4.500 1.513 ( 0.000 -0.021 0.965) 0.965 1.528 ( 0.000 -2.063 -1.164) 2.369 1.641 ( 0.000 0.483 -0.624) 0.790 1.663 ( 0.000 -0.188 -1.165) 1.180 1.692 ( 0.000 -0.367 0.578) 0.684 1.719 ( 0.000 0.072 -2.981) 2.982 1.753 ( 0.000 -2.273 0.826) 2.419 1.770 ( 0.000 -1.035 -3.401) 3.555 1.819 ( 0.000 -0.985 2.333) 2.532 1.903 ( 0.000 -3.244 -1.319) 3.502 2.000 ( 0.000 0.733 1.982) 2.113 2.185 ( 0.000 -0.003 3.198) 3.198 2.216 ( 0.000 0.985 2.953) 3.113 2.672 ( 0.000 0.067 -6.030) 6.031 2.729 ( 0.000 -2.728 -5.953) 6.548 3.089 ( 0.000 1.020 4.177) 4.299 3.128 ( 0.000 0.008 3.993) 3.993 3.322 ( 0.000 -0.240 -0.499) 0.554 3.340 ( 0.000 -1.087 0.707) 1.297 3.516 ( 0.000 0.101 -0.055) 0.116 3.528 ( 0.000 1.018 -0.305) 1.063 3.713 ( 0.000 -0.177 0.393) 0.431 3.755 ( 0.000 -0.417 0.499) 0.650 3.763 ( 0.000 -0.259 -0.456) 0.525 3.815 ( 0.000 1.338 -0.847) 1.583 3.883 ( 0.000 -0.162 0.666) 0.685 3.932 ( 0.000 -0.391 -0.141) 0.415 4.741 ( 0.000 -0.634 0.377) 0.738 4.747 ( 0.000 -1.374 0.258) 1.398 4.901 ( 0.000 0.769 0.629) 0.994 4.910 ( 0.000 0.399 0.397) 0.563 4.945 ( 0.000 0.592 -0.727) 0.937 4.945 ( 0.000 0.619 0.214) 0.655 4.993 ( 0.000 1.096 0.930) 1.437 5.016 ( 0.000 1.164 0.452) 1.249 5.245 ( 0.000 0.635 0.490) 0.802 5.304 ( 0.000 -0.214 1.249) 1.268 5.355 ( 0.000 0.381 -0.950) 1.023 5.432 ( 0.000 1.170 -0.926) 1.492======================= Grid point 43 (20/48) =======================q-point: ( 0.33 0.27 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.594 ( 0.256 5.261 -1.735) 5.546 0.648 ( 1.383 6.045 1.378) 6.352 0.691 ( 2.161 3.798 0.640) 4.416 0.737 ( -0.246 0.341 -3.620) 3.645 0.764 ( -1.257 3.385 0.920) 3.726 0.825 ( 2.432 0.398 -1.389) 2.829 0.869 ( 1.951 -0.669 -1.088) 2.332 0.914 ( -2.093 -1.219 0.014) 2.422 0.941 ( -1.420 1.757 -0.575) 2.331 0.958 ( -0.831 0.519 2.263) 2.466 1.031 ( 0.037 0.734 0.899) 1.161 1.052 ( 0.191 1.422 4.010) 4.258 1.102 ( 0.612 2.120 0.344) 2.233 1.131 ( 0.815 2.835 1.231) 3.196 1.190 ( -0.282 2.328 -0.688) 2.444 1.222 ( 0.178 4.313 -0.325) 4.328 1.289 ( 0.650 -1.885 -2.327) 3.065 1.330 ( 2.778 -1.651 -0.922) 3.360 1.380 ( -3.467 -0.645 1.057) 3.682 1.423 ( 1.587 -1.101 2.577) 3.221 1.452 ( -1.145 -1.258 1.972) 2.604 1.453 ( -1.814 -2.237 0.060) 2.880 1.579 ( 1.877 -1.607 -3.226) 4.064 1.617 ( -1.291 -0.136 -2.446) 2.769 1.666 ( -0.256 -0.329 -0.669) 0.788 1.700 ( 0.606 -1.072 0.115) 1.237 1.720 ( 0.228 0.589 -0.777) 1.001 1.727 ( -1.268 -1.420 -0.085) 1.905 1.813 ( 2.740 -1.972 -2.433) 4.161 1.854 ( 2.995 -0.489 2.590) 3.989 1.873 ( -2.491 -2.886 -2.470) 4.542 1.946 ( -4.215 0.298 2.281) 4.802 2.196 ( 0.799 0.335 3.157) 3.274 2.210 ( -0.493 0.836 3.051) 3.202 2.686 ( 1.117 -0.689 -6.051) 6.192 2.718 ( -0.928 -2.225 -5.962) 6.431 3.099 ( 0.791 0.744 4.080) 4.222 3.119 ( -0.763 0.285 4.007) 4.089 3.325 ( 0.281 -0.389 -0.237) 0.535 3.333 ( -0.472 -0.784 0.348) 0.979 3.556 ( 3.516 -0.052 0.048) 3.516 3.577 ( 4.215 0.911 -0.336) 4.325 3.644 ( -4.468 -0.146 0.258) 4.478 3.678 ( -4.871 0.306 -0.353) 4.894 3.818 ( 2.584 0.229 0.312) 2.613 3.859 ( 1.730 0.038 -0.283) 1.754 3.870 ( -0.352 -0.010 0.438) 0.563 3.914 ( -1.711 -0.305 -0.197) 1.749 4.742 ( 0.067 -0.882 0.336) 0.947 4.746 ( -0.043 -1.133 0.366) 1.191 4.896 ( -0.199 0.476 0.136) 0.534 4.913 ( 0.055 0.452 0.725) 0.856 4.944 ( 0.503 0.934 -0.361) 1.121 4.963 ( 0.591 0.899 -0.023) 1.076 4.986 ( -0.156 0.806 0.866) 1.193 5.003 ( -1.100 1.028 0.456) 1.573 5.254 ( 0.613 0.462 0.232) 0.802 5.298 ( -0.454 0.008 1.500) 1.568 5.372 ( 1.336 0.678 -1.206) 1.923 5.417 ( -1.218 0.888 -0.634) 1.635======================= Grid point 45 (21/48) =======================q-point: ( 0.00 0.36 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 0.000 2.566 -2.581) 3.640 0.686 ( 0.000 3.136 2.581) 4.062 0.727 ( 0.000 1.593 1.280) 2.043 0.760 ( 0.000 -0.822 -0.108) 0.829 0.813 ( 0.000 2.875 -0.498) 2.917 0.846 ( 0.000 3.657 -1.045) 3.803 0.849 ( 0.000 -1.692 -0.880) 1.907 0.948 ( 0.000 -1.367 -2.232) 2.617 0.949 ( 0.000 2.123 -0.283) 2.141 0.994 ( 0.000 1.346 -0.607) 1.477 1.054 ( 0.000 2.362 2.415) 3.378 1.119 ( 0.000 1.374 -3.143) 3.430 1.128 ( 0.000 2.245 2.953) 3.710 1.171 ( 0.000 2.734 -3.449) 4.402 1.185 ( 0.000 -2.028 -2.914) 3.551 1.231 ( 0.000 -2.278 -2.963) 3.737 1.274 ( 0.000 1.440 -2.178) 2.611 1.299 ( 0.000 1.944 -0.732) 2.077 1.375 ( 0.000 -3.956 -0.035) 3.956 1.399 ( 0.000 -0.663 0.354) 0.751 1.406 ( 0.000 0.181 2.002) 2.010 1.487 ( 0.000 -2.051 -0.021) 2.051 1.495 ( 0.000 -1.855 -1.295) 2.262 1.645 ( 0.000 -0.550 -1.540) 1.636 1.671 ( 0.000 -1.188 0.792) 1.428 1.673 ( 0.000 1.060 -1.522) 1.855 1.720 ( 0.000 -0.036 -2.952) 2.952 1.730 ( 0.000 -0.104 1.377) 1.380 1.749 ( 0.000 -0.958 -3.227) 3.366 1.800 ( 0.000 -0.905 0.968) 1.325 1.848 ( 0.000 -2.135 -0.601) 2.218 2.012 ( 0.000 0.376 2.064) 2.098 2.188 ( 0.000 0.248 3.834) 3.842 2.240 ( 0.000 1.247 3.311) 3.538 2.673 ( 0.000 0.033 -5.749) 5.750 2.685 ( 0.000 -1.667 -5.248) 5.506 3.104 ( 0.000 0.447 3.699) 3.726 3.127 ( 0.000 -0.105 3.365) 3.366 3.319 ( 0.000 -0.076 -0.705) 0.709 3.324 ( 0.000 -0.538 -0.277) 0.605 3.517 ( 0.000 0.050 0.110) 0.120 3.548 ( 0.000 0.858 -0.387) 0.941 3.712 ( 0.000 0.089 0.309) 0.322 3.747 ( 0.000 -0.356 0.797) 0.872 3.756 ( 0.000 -0.431 -0.451) 0.624 3.837 ( 0.000 0.909 -0.885) 1.269 3.885 ( 0.000 0.267 0.440) 0.515 3.924 ( 0.000 -0.484 -0.172) 0.514 4.719 ( 0.000 -1.139 0.370) 1.198 4.732 ( 0.000 -0.415 0.328) 0.529 4.916 ( 0.000 0.671 0.702) 0.971 4.918 ( 0.000 0.411 0.264) 0.488 4.954 ( 0.000 0.319 -0.636) 0.711 4.956 ( 0.000 0.439 0.138) 0.460 5.015 ( 0.000 1.031 0.984) 1.425 5.035 ( 0.000 0.662 0.692) 0.958 5.258 ( 0.000 0.677 0.587) 0.896 5.298 ( 0.000 -0.375 1.212) 1.269 5.362 ( 0.000 0.263 -0.806) 0.848 5.454 ( 0.000 0.955 -1.492) 1.771======================= Grid point 46 (22/48) =======================q-point: ( 0.33 0.36 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.683 ( 1.414 3.487 -2.551) 4.546 0.721 ( -0.778 1.425 -0.503) 1.700 0.749 ( 3.546 3.541 1.062) 5.123 0.770 ( 2.240 0.936 -0.942) 2.604 0.809 ( -0.875 0.901 1.004) 1.608 0.828 ( -1.364 -0.081 -0.127) 1.372 0.860 ( 1.218 1.342 -2.068) 2.750 0.908 ( -2.823 0.254 -1.458) 3.187 0.969 ( -0.983 0.842 -1.104) 1.701 0.974 ( 0.685 1.251 0.737) 1.605 1.054 ( -1.455 1.472 -0.611) 2.158 1.075 ( -0.054 0.822 5.487) 5.548 1.146 ( 0.072 2.032 -3.244) 3.828 1.184 ( 1.641 2.108 -2.148) 3.428 1.219 ( 0.539 0.357 -3.877) 3.931 1.241 ( 0.524 -2.551 -3.531) 4.388 1.290 ( 1.294 1.487 -1.882) 2.726 1.308 ( 0.856 0.445 0.024) 0.965 1.358 ( -2.862 -1.802 0.589) 3.433 1.377 ( 0.062 -2.695 0.815) 2.816 1.409 ( 0.279 -0.169 1.079) 1.127 1.458 ( -0.995 -0.121 1.269) 1.617 1.541 ( 2.543 -2.223 -2.125) 3.991 1.607 ( -2.684 -1.290 -2.578) 3.939 1.669 ( 0.160 0.036 -0.022) 0.166 1.677 ( -0.252 -0.014 -0.187) 0.314 1.715 ( -0.393 0.025 0.082) 0.402 1.730 ( 0.434 0.314 -1.080) 1.206 1.778 ( 1.985 -1.415 -3.130) 3.967 1.822 ( -1.627 -2.075 -3.438) 4.333 1.844 ( 3.385 -0.421 3.223) 4.693 1.949 ( -4.892 -0.021 2.488) 5.489 2.206 ( 1.261 0.609 3.581) 3.845 2.231 ( -0.787 1.064 3.441) 3.686 2.675 ( 0.197 -0.427 -5.557) 5.577 2.683 ( -0.205 -1.328 -5.396) 5.560 3.109 ( 0.425 0.318 3.530) 3.570 3.122 ( -0.388 0.035 3.428) 3.450 3.320 ( 0.064 -0.156 -0.598) 0.621 3.322 ( -0.134 -0.363 -0.403) 0.559 3.555 ( 3.402 -0.050 0.232) 3.410 3.593 ( 3.847 0.637 -0.385) 3.918 3.643 ( -4.645 -0.041 0.373) 4.661 3.680 ( -3.969 -0.020 -0.247) 3.977 3.825 ( 2.783 0.361 0.168) 2.812 3.861 ( 1.477 0.054 -0.494) 1.559 3.873 ( -0.793 0.319 0.379) 0.935 3.906 ( -1.559 -0.458 -0.179) 1.634 4.722 ( 0.248 -0.943 0.347) 1.035 4.729 ( -0.245 -0.636 0.358) 0.770 4.906 ( -0.321 0.528 0.123) 0.630 4.920 ( -0.090 0.234 0.617) 0.667 4.963 ( 1.102 0.886 -0.117) 1.419 4.979 ( 1.222 0.641 0.047) 1.381 5.001 ( -0.873 0.736 0.840) 1.417 5.018 ( -1.368 0.512 0.575) 1.569 5.264 ( 0.393 0.553 0.421) 0.798 5.295 ( -0.211 -0.258 1.402) 1.441 5.385 ( 1.912 0.546 -1.102) 2.273 5.433 ( -1.763 0.713 -1.177) 2.236======================= Grid point 48 (23/48) =======================q-point: ( 0.00 0.45 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( 0.000 1.319 1.721) 2.168 0.725 ( 0.000 0.916 2.011) 2.209 0.738 ( 0.000 1.096 -1.498) 1.856 0.766 ( 0.000 0.497 0.556) 0.746 0.801 ( 0.000 -2.594 -0.474) 2.637 0.844 ( 0.000 0.680 2.402) 2.496 0.911 ( 0.000 1.998 -1.072) 2.268 0.931 ( 0.000 -0.396 -3.717) 3.738 0.994 ( 0.000 1.649 1.305) 2.103 1.007 ( 0.000 0.164 -3.485) 3.489 1.076 ( 0.000 0.087 3.181) 3.183 1.141 ( 0.000 0.740 -2.973) 3.064 1.151 ( 0.000 -0.593 -0.113) 0.603 1.168 ( 0.000 0.533 -6.487) 6.508 1.194 ( 0.000 -0.713 -4.242) 4.302 1.219 ( 0.000 2.022 -4.410) 4.851 1.273 ( 0.000 -1.105 -3.394) 3.569 1.303 ( 0.000 -1.265 -1.283) 1.802 1.353 ( 0.000 1.382 -0.267) 1.408 1.393 ( 0.000 0.006 3.175) 3.175 1.422 ( 0.000 1.102 -0.744) 1.330 1.450 ( 0.000 -2.178 -2.893) 3.621 1.451 ( 0.000 -1.525 0.176) 1.535 1.618 ( 0.000 -1.152 -0.319) 1.195 1.668 ( 0.000 0.198 0.204) 0.284 1.695 ( 0.000 0.879 -0.695) 1.121 1.718 ( 0.000 -0.089 -1.910) 1.912 1.732 ( 0.000 0.132 0.813) 0.824 1.735 ( 0.000 -0.448 -4.639) 4.660 1.785 ( 0.000 -0.516 -0.715) 0.881 1.823 ( 0.000 -0.561 0.887) 1.049 2.016 ( 0.000 0.095 2.084) 2.086 2.192 ( 0.000 0.151 4.280) 4.283 2.258 ( 0.000 0.546 3.685) 3.726 2.664 ( 0.000 -0.534 -4.929) 4.958 2.673 ( 0.000 0.010 -5.631) 5.631 3.108 ( 0.000 0.086 3.551) 3.552 3.125 ( 0.000 -0.062 3.047) 3.047 3.318 ( 0.000 -0.174 -0.709) 0.730 3.319 ( 0.000 -0.003 -0.834) 0.834 3.518 ( 0.000 0.040 0.192) 0.197 3.560 ( 0.000 0.314 -0.456) 0.554 3.715 ( 0.000 0.128 0.214) 0.249 3.742 ( 0.000 -0.141 0.995) 1.005 3.748 ( 0.000 -0.258 -0.360) 0.443 3.849 ( 0.000 0.317 -0.930) 0.983 3.892 ( 0.000 0.313 0.201) 0.372 3.915 ( 0.000 -0.347 -0.008) 0.347 4.703 ( 0.000 -0.437 0.486) 0.653 4.727 ( 0.000 -0.149 0.232) 0.276 4.924 ( 0.000 0.190 0.151) 0.242 4.926 ( 0.000 0.268 0.778) 0.823 4.957 ( 0.000 0.070 -0.523) 0.527 4.962 ( 0.000 0.158 0.044) 0.164 5.032 ( 0.000 0.635 1.033) 1.212 5.041 ( 0.000 -0.002 0.790) 0.790 5.270 ( 0.000 0.412 0.876) 0.968 5.291 ( 0.000 -0.296 0.926) 0.972 5.365 ( 0.000 0.077 -0.675) 0.679 5.468 ( 0.000 0.372 -1.831) 1.868======================= Grid point 49 (24/48) =======================q-point: ( 0.33 0.45 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.734 ( 0.339 2.133 -1.273) 2.507 0.754 ( 1.411 0.549 -0.341) 1.551 0.768 ( 0.923 0.651 0.440) 1.212 0.782 ( 1.262 -1.465 -0.567) 2.015 0.806 ( 4.087 0.573 0.150) 4.129 0.832 ( 0.398 0.179 2.154) 2.198 0.905 ( -2.873 0.910 -2.174) 3.716 0.915 ( -4.307 1.226 -1.681) 4.783 0.967 ( 2.197 -0.461 -0.136) 2.249 1.019 ( 0.579 2.631 0.796) 2.809 1.063 ( -2.229 -1.009 1.372) 2.806 1.089 ( -1.509 0.751 1.855) 2.506 1.154 ( 0.841 -0.920 -4.828) 4.986 1.173 ( -0.411 -1.641 -5.996) 6.230 1.235 ( 0.975 1.615 -5.629) 5.936 1.241 ( 2.023 1.158 -3.638) 4.321 1.293 ( 1.122 -0.125 -2.938) 3.148 1.313 ( 0.845 -1.354 -2.096) 2.634 1.333 ( -1.503 0.796 1.431) 2.222 1.354 ( -2.017 -0.886 1.455) 2.640 1.420 ( -0.089 1.145 -0.589) 1.291 1.445 ( -0.247 -1.095 -0.537) 1.245 1.500 ( 3.442 -1.467 -0.826) 3.832 1.576 ( -3.419 -1.129 -0.608) 3.652 1.672 ( 0.533 0.343 0.086) 0.639 1.689 ( -0.638 0.429 -0.374) 0.855 1.721 ( 0.126 0.412 -0.870) 0.971 1.732 ( 0.094 -0.077 -0.621) 0.633 1.758 ( 1.722 -0.577 -3.780) 4.194 1.794 ( -1.282 -0.695 -3.911) 4.174 1.839 ( 3.825 -0.156 3.578) 5.240 1.947 ( -5.420 -0.079 2.590) 6.008 2.216 ( 1.660 0.312 3.962) 4.306 2.247 ( -1.081 0.451 3.762) 3.940 2.665 ( 0.157 -0.415 -5.065) 5.084 2.670 ( -0.252 -0.145 -5.420) 5.428 3.113 ( 0.360 0.088 3.345) 3.365 3.122 ( -0.313 -0.060 3.120) 3.137 3.318 ( 0.018 -0.086 -0.741) 0.746 3.318 ( -0.009 -0.049 -0.784) 0.786 3.554 ( 3.302 -0.011 0.322) 3.317 3.601 ( 3.533 0.219 -0.430) 3.566 3.642 ( -4.825 -0.002 0.455) 4.846 3.679 ( -3.325 -0.049 -0.176) 3.330 3.830 ( 3.388 0.150 0.074) 3.392 3.861 ( 0.865 0.012 -0.566) 1.034 3.882 ( -0.902 0.484 0.200) 1.043 3.896 ( -1.580 -0.484 0.039) 1.653 4.709 ( 0.498 -0.367 0.411) 0.743 4.721 ( -0.520 -0.233 0.287) 0.638 4.916 ( -0.309 0.391 0.178) 0.530 4.922 ( -0.273 -0.100 0.417) 0.508 4.977 ( 1.645 0.490 0.055) 1.718 4.985 ( 1.701 0.061 0.224) 1.717 5.015 ( -1.507 0.611 0.717) 1.777 5.022 ( -1.570 -0.126 0.636) 1.698 5.275 ( 0.356 0.455 0.801) 0.988 5.288 ( -0.196 -0.360 1.058) 1.135 5.392 ( 2.322 0.199 -0.982) 2.529 5.444 ( -2.127 0.280 -1.528) 2.634======================= Grid point 66 (25/48) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( 0.000 0.000 9.375) 9.375 0.474 ( 0.000 0.000 11.381) 11.381 0.669 ( 0.000 0.000 7.266) 7.266 0.690 ( 0.000 0.000 -1.506) 1.506 0.799 ( 0.000 0.000 2.487) 2.487 0.803 ( 0.000 0.000 5.343) 5.343 0.825 ( 0.000 0.000 -7.988) 7.988 0.903 ( 0.000 0.000 -5.599) 5.599 0.942 ( 0.000 0.000 -5.385) 5.385 1.009 ( 0.000 0.000 11.032) 11.032 1.018 ( 0.000 0.000 5.008) 5.008 1.023 ( 0.000 0.000 -4.768) 4.768 1.046 ( 0.000 0.000 5.430) 5.430 1.081 ( 0.000 0.000 2.806) 2.806 1.102 ( 0.000 0.000 3.052) 3.052 1.109 ( 0.000 0.000 3.606) 3.606 1.329 ( 0.000 0.000 0.895) 0.895 1.371 ( 0.000 0.000 -0.207) 0.207 1.472 ( 0.000 0.000 5.703) 5.703 1.528 ( 0.000 0.000 3.578) 3.578 1.530 ( 0.000 0.000 4.536) 4.536 1.547 ( 0.000 0.000 -3.380) 3.380 1.649 ( 0.000 0.000 -0.263) 0.263 1.665 ( 0.000 0.000 -2.383) 2.383 1.672 ( 0.000 0.000 1.753) 1.753 1.695 ( 0.000 0.000 1.612) 1.612 1.709 ( 0.000 0.000 -0.877) 0.877 1.763 ( 0.000 0.000 -3.243) 3.243 1.775 ( 0.000 0.000 -4.043) 4.043 1.834 ( 0.000 0.000 -3.216) 3.216 1.985 ( 0.000 0.000 1.131) 1.131 2.002 ( 0.000 0.000 -1.250) 1.250 2.270 ( 0.000 0.000 4.888) 4.888 2.320 ( 0.000 0.000 6.884) 6.884 2.523 ( 0.000 0.000 -7.543) 7.543 2.675 ( 0.000 0.000 -10.412) 10.412 3.155 ( 0.000 0.000 6.172) 6.172 3.253 ( 0.000 0.000 7.157) 7.157 3.321 ( 0.000 0.000 -2.039) 2.039 3.473 ( 0.000 0.000 -4.145) 4.145 3.476 ( 0.000 0.000 0.349) 0.349 3.509 ( 0.000 0.000 -1.086) 1.086 3.738 ( 0.000 0.000 0.807) 0.807 3.743 ( 0.000 0.000 0.454) 0.454 3.757 ( 0.000 0.000 -0.160) 0.160 3.773 ( 0.000 0.000 -0.442) 0.442 3.935 ( 0.000 0.000 0.809) 0.809 3.942 ( 0.000 0.000 0.454) 0.454 4.776 ( 0.000 0.000 0.642) 0.642 4.798 ( 0.000 0.000 -0.480) 0.480 4.893 ( 0.000 0.000 0.926) 0.926 4.909 ( 0.000 0.000 0.505) 0.505 4.916 ( 0.000 0.000 -0.188) 0.188 4.924 ( 0.000 0.000 -0.208) 0.208 4.942 ( 0.000 0.000 0.761) 0.761 4.968 ( 0.000 0.000 -0.320) 0.320 5.250 ( 0.000 0.000 1.078) 1.078 5.291 ( 0.000 0.000 -0.597) 0.597 5.355 ( 0.000 0.000 0.481) 0.481 5.381 ( 0.000 0.000 -0.472) 0.472======================= Grid point 67 (26/48) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( 3.830 0.000 7.675) 8.578 0.521 ( 4.467 0.000 6.880) 8.203 0.615 ( -6.022 0.000 4.978) 7.814 0.623 ( -3.969 0.000 3.167) 5.078 0.728 ( -1.602 0.000 -3.225) 3.601 0.745 ( -3.903 0.000 -3.123) 4.998 0.906 ( 4.160 0.000 0.180) 4.164 0.971 ( 1.771 0.000 -2.368) 2.957 0.983 ( 2.578 0.000 -1.058) 2.787 0.985 ( -0.856 0.000 -3.289) 3.398 1.029 ( -0.910 0.000 3.935) 4.039 1.044 ( -1.833 0.000 1.204) 2.193 1.079 ( 5.519 0.000 9.818) 11.263 1.104 ( 4.751 0.000 2.346) 5.298 1.144 ( 2.056 0.000 7.134) 7.424 1.155 ( 2.003 0.000 7.668) 7.925 1.314 ( -0.268 0.000 -0.376) 0.462 1.352 ( 0.256 0.000 -1.058) 1.089 1.397 ( -7.058 0.000 3.726) 7.982 1.432 ( -6.115 0.000 -1.645) 6.333 1.538 ( 1.984 0.000 3.720) 4.216 1.569 ( -0.481 0.000 2.612) 2.656 1.660 ( 0.155 0.000 -1.911) 1.917 1.660 ( 0.498 0.000 -0.843) 0.979 1.699 ( 1.640 0.000 0.974) 1.907 1.713 ( 0.618 0.000 -0.948) 1.131 1.716 ( 0.352 0.000 0.741) 0.821 1.742 ( -1.746 0.000 -1.758) 2.478 1.818 ( 4.077 0.000 -4.111) 5.790 1.857 ( 1.563 0.000 -3.209) 3.569 1.948 ( -2.764 0.000 1.141) 2.991 1.952 ( -3.820 0.000 -0.384) 3.839 2.280 ( 0.842 0.000 4.881) 4.953 2.302 ( -1.228 0.000 5.699) 5.830 2.571 ( 3.686 0.000 -8.259) 9.044 2.643 ( -2.828 0.000 -9.756) 10.157 3.179 ( 2.075 0.000 6.230) 6.566 3.227 ( -2.143 0.000 6.573) 6.914 3.351 ( 2.706 0.000 -1.609) 3.149 3.422 ( -3.652 0.000 -2.365) 4.351 3.524 ( 3.660 0.000 0.075) 3.661 3.549 ( 3.063 0.000 -0.990) 3.219 3.641 ( -4.538 0.000 0.416) 4.557 3.661 ( -4.563 0.000 -0.471) 4.588 3.845 ( 3.844 0.000 0.342) 3.859 3.845 ( 3.879 0.000 0.335) 3.893 3.911 ( -2.180 0.000 0.673) 2.282 3.917 ( -2.372 0.000 0.417) 2.409 4.785 ( 0.688 0.000 0.560) 0.888 4.796 ( -0.241 0.000 0.013) 0.242 4.891 ( -0.022 0.000 0.452) 0.453 4.898 ( -0.677 0.000 0.142) 0.692 4.918 ( 0.198 0.000 -0.045) 0.203 4.922 ( -0.135 0.000 -0.154) 0.205 4.950 ( 0.587 0.000 0.614) 0.849 4.962 ( -0.496 0.000 0.070) 0.501 5.263 ( 1.125 0.000 0.951) 1.473 5.286 ( -0.729 0.000 0.114) 0.738 5.357 ( 0.430 0.000 0.005) 0.430 5.372 ( -0.762 0.000 -0.436) 0.878======================= Grid point 69 (27/48) =======================q-point: ( 0.00 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( 0.000 1.913 8.434) 8.648 0.512 ( 0.000 3.546 9.851) 10.470 0.686 ( 0.000 1.502 7.070) 7.228 0.696 ( 0.000 0.259 -2.952) 2.963 0.761 ( 0.000 -2.126 1.018) 2.357 0.766 ( 0.000 -2.118 3.729) 4.288 0.864 ( 0.000 2.180 -3.463) 4.092 0.911 ( 0.000 0.038 -3.858) 3.858 0.951 ( 0.000 0.953 -4.139) 4.247 0.995 ( 0.000 -0.816 5.237) 5.300 1.014 ( 0.000 -0.840 -4.775) 4.848 1.023 ( 0.000 0.152 4.194) 4.196 1.061 ( 0.000 1.252 3.723) 3.928 1.094 ( 0.000 1.415 2.549) 2.916 1.130 ( 0.000 2.250 6.441) 6.822 1.133 ( 0.000 2.423 3.871) 4.566 1.318 ( 0.000 -1.010 0.820) 1.301 1.352 ( 0.000 -1.923 -0.574) 2.007 1.473 ( 0.000 0.039 5.139) 5.139 1.510 ( 0.000 -1.164 0.744) 1.381 1.521 ( 0.000 -0.930 3.540) 3.660 1.556 ( 0.000 0.158 -0.890) 0.904 1.613 ( 0.000 -3.087 -0.988) 3.242 1.645 ( 0.000 -1.069 -1.262) 1.654 1.665 ( 0.000 -1.425 1.342) 1.958 1.695 ( 0.000 1.133 0.853) 1.418 1.731 ( 0.000 0.551 -1.596) 1.688 1.746 ( 0.000 -1.599 -2.265) 2.772 1.784 ( 0.000 0.501 -2.735) 2.780 1.835 ( 0.000 -0.041 -3.514) 3.514 1.984 ( 0.000 -0.477 0.511) 0.699 1.996 ( 0.000 -0.227 -0.232) 0.325 2.267 ( 0.000 -0.172 5.031) 5.034 2.313 ( 0.000 -0.623 6.882) 6.910 2.525 ( 0.000 0.205 -7.620) 7.623 2.661 ( 0.000 -1.290 -10.085) 10.167 3.159 ( 0.000 0.330 5.897) 5.906 3.247 ( 0.000 -0.573 6.730) 6.755 3.318 ( 0.000 -0.317 -1.965) 1.991 3.443 ( 0.000 -2.723 -2.697) 3.832 3.483 ( 0.000 0.654 0.241) 0.697 3.509 ( 0.000 0.075 -0.936) 0.939 3.738 ( 0.000 -0.405 0.557) 0.689 3.749 ( 0.000 0.979 0.320) 1.030 3.758 ( 0.000 -0.001 -0.343) 0.343 3.771 ( 0.000 -0.157 -0.271) 0.314 3.924 ( 0.000 -0.783 0.983) 1.257 3.943 ( 0.000 -0.135 0.082) 0.157 4.773 ( 0.000 -0.361 0.625) 0.721 4.791 ( 0.000 -0.641 -0.365) 0.738 4.896 ( 0.000 0.284 0.969) 1.010 4.910 ( 0.000 0.116 0.507) 0.521 4.921 ( 0.000 0.051 -0.131) 0.140 4.921 ( 0.000 0.373 -0.172) 0.411 4.957 ( 0.000 1.301 0.569) 1.420 4.975 ( 0.000 0.697 -0.195) 0.724 5.250 ( 0.000 0.005 1.199) 1.199 5.296 ( 0.000 0.485 -0.726) 0.874 5.352 ( 0.000 -0.243 0.627) 0.672 5.386 ( 0.000 0.463 -0.640) 0.790======================= Grid point 70 (28/48) =======================q-point: ( 0.33 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.524 ( 3.687 1.850 7.407) 8.479 0.558 ( 4.065 3.443 5.990) 8.017 0.623 ( -5.136 0.826 5.155) 7.324 0.652 ( -3.491 2.705 2.871) 5.268 0.725 ( -1.083 -0.154 -1.265) 1.672 0.764 ( -1.936 1.537 -2.625) 3.606 0.897 ( 2.727 -0.470 -1.186) 3.011 0.938 ( -0.046 -2.697 -0.297) 2.714 0.946 ( 1.304 -2.047 -1.272) 2.740 0.984 ( -0.194 -0.751 -2.556) 2.672 1.039 ( 0.256 0.388 2.155) 2.204 1.049 ( -0.145 0.151 -0.013) 0.210 1.087 ( 2.740 0.347 5.434) 6.095 1.103 ( 2.211 0.907 3.022) 3.853 1.171 ( 2.734 2.058 6.432) 7.286 1.181 ( 2.775 2.011 8.332) 9.010 1.309 ( 0.225 -0.487 -0.197) 0.571 1.342 ( 0.797 -0.911 -1.458) 1.895 1.403 ( -6.244 0.498 2.961) 6.929 1.441 ( -6.040 0.799 -0.915) 6.161 1.527 ( 1.393 -1.082 3.019) 3.497 1.555 ( 0.473 -1.384 2.240) 2.675 1.630 ( 0.158 -2.403 -0.828) 2.546 1.634 ( 0.480 -1.913 -1.644) 2.567 1.701 ( 1.018 -0.433 -0.124) 1.113 1.716 ( 1.181 0.686 1.151) 1.786 1.725 ( -0.813 -1.010 -1.907) 2.306 1.735 ( -0.340 0.387 -0.090) 0.522 1.814 ( 3.338 -0.382 -3.851) 5.110 1.854 ( 1.119 -0.421 -3.699) 3.887 1.942 ( -3.130 -0.643 0.539) 3.240 1.953 ( -2.945 0.296 0.682) 3.037 2.273 ( 0.306 -0.427 5.163) 5.189 2.303 ( -0.505 -0.049 5.919) 5.941 2.565 ( 2.966 -0.528 -8.242) 8.776 2.635 ( -2.301 -0.891 -9.510) 9.825 3.180 ( 1.860 0.089 5.940) 6.225 3.224 ( -1.944 -0.335 6.247) 6.551 3.343 ( 2.266 -0.757 -1.540) 2.843 3.402 ( -3.001 -1.823 -1.798) 3.945 3.531 ( 3.848 0.682 0.046) 3.908 3.551 ( 3.323 0.190 -0.869) 3.440 3.646 ( -4.811 0.407 0.190) 4.832 3.659 ( -4.595 -0.152 -0.307) 4.607 3.837 ( 3.536 -0.461 0.600) 3.616 3.850 ( 3.856 0.145 -0.077) 3.860 3.902 ( -2.038 -0.649 0.865) 2.307 3.919 ( -2.271 -0.039 0.043) 2.272 4.780 ( 0.586 -0.483 0.549) 0.937 4.790 ( -0.205 -0.619 0.059) 0.655 4.892 ( -0.169 0.125 0.491) 0.534 4.903 ( -0.527 0.382 0.102) 0.659 4.916 ( 0.090 0.152 0.171) 0.246 4.932 ( 0.311 0.588 -0.338) 0.746 4.959 ( 0.142 0.912 0.637) 1.121 4.969 ( -0.366 0.696 0.140) 0.799 5.261 ( 0.806 -0.130 1.051) 1.330 5.294 ( -0.355 0.709 -0.035) 0.793 5.353 ( 0.205 -0.307 0.135) 0.392 5.379 ( -0.538 0.527 -0.598) 0.961======================= Grid point 72 (29/48) =======================q-point: ( 0.00 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.535 ( 0.000 2.897 5.508) 6.224 0.596 ( 0.000 4.500 6.637) 8.019 0.683 ( 0.000 -0.906 -1.995) 2.191 0.701 ( 0.000 -0.067 4.404) 4.404 0.757 ( 0.000 0.863 2.953) 3.077 0.760 ( 0.000 2.238 2.350) 3.245 0.888 ( 0.000 -2.092 -0.920) 2.286 0.905 ( 0.000 2.021 -3.153) 3.745 0.970 ( 0.000 0.185 -2.273) 2.281 0.986 ( 0.000 -0.274 1.192) 1.223 0.999 ( 0.000 0.149 -4.326) 4.328 1.026 ( 0.000 0.354 1.800) 1.835 1.083 ( 0.000 0.895 1.826) 2.034 1.137 ( 0.000 2.686 0.451) 2.724 1.163 ( 0.000 1.037 2.286) 2.511 1.199 ( 0.000 3.392 8.576) 9.222 1.288 ( 0.000 -2.218 0.009) 2.218 1.306 ( 0.000 -2.164 -1.218) 2.483 1.469 ( 0.000 -0.705 3.341) 3.414 1.480 ( 0.000 -2.117 -1.345) 2.508 1.492 ( 0.000 -2.102 1.381) 2.515 1.547 ( 0.000 -1.114 0.196) 1.131 1.551 ( 0.000 -2.489 -0.388) 2.520 1.630 ( 0.000 -0.371 -1.219) 1.274 1.646 ( 0.000 -0.806 -0.175) 0.824 1.696 ( 0.000 -2.456 -1.786) 3.037 1.708 ( 0.000 0.187 1.175) 1.190 1.739 ( 0.000 -0.063 -1.156) 1.158 1.784 ( 0.000 -0.634 -1.210) 1.366 1.826 ( 0.000 -1.143 -4.315) 4.464 1.962 ( 0.000 -1.394 1.420) 1.990 2.003 ( 0.000 0.712 0.134) 0.724 2.266 ( 0.000 0.077 5.361) 5.362 2.301 ( 0.000 -0.429 6.695) 6.709 2.531 ( 0.000 0.338 -7.681) 7.688 2.628 ( 0.000 -1.922 -9.176) 9.375 3.167 ( 0.000 0.469 5.222) 5.243 3.232 ( 0.000 -0.866 5.718) 5.783 3.310 ( 0.000 -0.439 -1.835) 1.887 3.385 ( 0.000 -2.799 -1.247) 3.064 3.500 ( 0.000 0.995 -0.008) 0.995 3.512 ( 0.000 0.186 -0.562) 0.592 3.730 ( 0.000 -0.425 0.650) 0.776 3.756 ( 0.000 -0.187 -0.615) 0.643 3.767 ( 0.000 0.102 0.180) 0.207 3.774 ( 0.000 1.094 -0.406) 1.167 3.909 ( 0.000 -0.727 0.964) 1.207 3.936 ( 0.000 -0.509 -0.332) 0.608 4.763 ( 0.000 -0.629 0.547) 0.834 4.774 ( 0.000 -1.058 -0.094) 1.063 4.905 ( 0.000 0.601 1.057) 1.216 4.913 ( 0.000 0.208 0.499) 0.541 4.924 ( 0.000 0.345 -0.285) 0.447 4.933 ( 0.000 0.703 -0.182) 0.726 4.985 ( 0.000 1.404 0.621) 1.536 4.995 ( 0.000 1.377 0.058) 1.378 5.253 ( 0.000 0.322 1.298) 1.338 5.309 ( 0.000 0.768 -0.914) 1.194 5.346 ( 0.000 -0.333 0.901) 0.961 5.397 ( 0.000 0.570 -1.053) 1.198======================= Grid point 73 (30/48) =======================q-point: ( 0.33 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.567 ( 2.737 2.329 5.664) 6.708 0.635 ( 1.491 3.448 5.448) 6.617 0.647 ( -1.669 2.058 3.098) 4.076 0.706 ( 0.404 1.450 1.433) 2.078 0.731 ( -0.999 2.044 2.152) 3.132 0.795 ( -0.045 1.325 -0.883) 1.593 0.878 ( 0.639 -2.014 -1.355) 2.510 0.907 ( -1.763 -0.764 -1.648) 2.532 0.919 ( 0.509 0.747 -0.870) 1.255 0.964 ( -1.471 -1.147 -2.241) 2.916 1.043 ( 0.919 0.344 0.050) 0.982 1.047 ( 0.698 -0.100 -0.450) 0.837 1.094 ( 1.026 0.325 3.002) 3.189 1.145 ( 0.633 2.824 1.345) 3.191 1.185 ( 1.272 -0.488 2.152) 2.547 1.227 ( 1.336 1.683 8.131) 8.411 1.294 ( 1.366 -1.088 0.299) 1.772 1.324 ( 2.475 -0.661 -1.814) 3.139 1.411 ( -4.308 0.122 0.882) 4.399 1.452 ( -5.230 -0.584 -1.228) 5.404 1.498 ( 1.439 -1.479 2.520) 3.257 1.517 ( 0.477 -2.289 1.395) 2.723 1.584 ( 0.893 -2.076 -0.563) 2.329 1.598 ( -0.542 -1.587 -1.288) 2.115 1.678 ( -0.981 -1.986 -1.427) 2.635 1.702 ( 1.476 -0.283 0.196) 1.516 1.725 ( 1.318 -0.364 0.934) 1.656 1.737 ( -0.120 -0.261 -0.143) 0.321 1.800 ( 1.860 -1.086 -2.957) 3.658 1.835 ( 0.103 -1.649 -4.846) 5.120 1.929 ( -1.784 -0.582 1.904) 2.673 1.962 ( -2.962 0.577 0.493) 3.058 2.271 ( 0.270 0.272 5.492) 5.506 2.298 ( -0.162 -0.391 6.250) 6.264 2.556 ( 1.872 -0.311 -8.057) 8.277 2.610 ( -1.512 -1.509 -8.827) 9.082 3.183 ( 1.343 0.129 5.243) 5.414 3.215 ( -1.431 -0.498 5.457) 5.664 3.325 ( 1.397 -0.934 -1.517) 2.264 3.361 ( -1.804 -2.044 -1.214) 2.984 3.547 ( 3.962 0.881 -0.093) 4.060 3.556 ( 3.757 0.325 -0.497) 3.804 3.651 ( -4.664 0.029 0.153) 4.666 3.661 ( -5.038 0.412 -0.355) 5.067 3.829 ( 3.068 -0.275 0.661) 3.151 3.851 ( 3.483 -0.034 -0.436) 3.511 3.890 ( -1.691 -0.547 0.854) 1.972 3.914 ( -2.027 -0.357 -0.350) 2.088 4.767 ( 0.329 -0.814 0.499) 1.010 4.773 ( -0.082 -0.992 0.165) 1.009 4.896 ( -0.334 0.285 0.532) 0.690 4.911 ( -0.379 0.436 -0.098) 0.586 4.926 ( 0.434 0.829 0.482) 1.053 4.945 ( 0.548 0.814 -0.200) 1.002 4.981 ( -0.214 1.177 0.579) 1.330 4.987 ( -0.533 1.118 0.242) 1.262 5.261 ( 0.556 0.215 1.183) 1.325 5.310 ( -0.049 0.914 -0.156) 0.928 5.348 ( 0.219 -0.226 0.172) 0.359 5.389 ( -0.502 0.521 -0.921) 1.171======================= Grid point 75 (31/48) =======================q-point: ( 0.00 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.589 ( 0.000 2.625 2.225) 3.441 0.670 ( 0.000 2.805 2.718) 3.906 0.695 ( 0.000 2.254 -0.217) 2.264 0.723 ( 0.000 2.619 1.841) 3.201 0.774 ( 0.000 0.563 1.575) 1.672 0.812 ( 0.000 2.462 2.196) 3.299 0.847 ( 0.000 -1.722 -0.402) 1.768 0.936 ( 0.000 0.379 -2.084) 2.118 0.956 ( 0.000 -0.221 -2.388) 2.398 0.972 ( 0.000 -1.137 1.436) 1.831 1.029 ( 0.000 2.086 -3.007) 3.659 1.045 ( 0.000 1.530 0.860) 1.755 1.099 ( 0.000 0.774 0.531) 0.938 1.160 ( 0.000 -1.548 -0.640) 1.676 1.186 ( 0.000 1.973 -2.368) 3.082 1.224 ( 0.000 -2.366 0.985) 2.563 1.245 ( 0.000 -0.840 3.278) 3.384 1.283 ( 0.000 -0.236 -0.400) 0.464 1.427 ( 0.000 -2.917 -1.559) 3.308 1.431 ( 0.000 -2.600 0.470) 2.642 1.455 ( 0.000 -1.556 0.365) 1.598 1.507 ( 0.000 -2.945 -1.942) 3.528 1.525 ( 0.000 -0.508 1.947) 2.012 1.628 ( 0.000 -1.010 -2.232) 2.450 1.629 ( 0.000 0.161 -0.979) 0.992 1.667 ( 0.000 -0.212 0.605) 0.641 1.703 ( 0.000 -0.679 0.950) 1.168 1.736 ( 0.000 -0.265 -1.447) 1.471 1.761 ( 0.000 -1.438 -0.399) 1.493 1.787 ( 0.000 -2.644 -4.758) 5.444 1.936 ( 0.000 -1.189 3.435) 3.635 2.018 ( 0.000 0.672 -0.261) 0.721 2.272 ( 0.000 0.519 5.720) 5.743 2.303 ( 0.000 0.674 6.035) 6.072 2.538 ( 0.000 0.379 -7.512) 7.521 2.592 ( 0.000 -1.679 -7.973) 8.148 3.176 ( 0.000 0.351 4.488) 4.502 3.215 ( 0.000 -0.859 4.662) 4.740 3.302 ( 0.000 -0.372 -1.773) 1.812 3.338 ( 0.000 -1.906 -1.122) 2.212 3.515 ( 0.000 0.333 -0.050) 0.336 3.521 ( 0.000 0.925 -0.368) 0.996 3.723 ( 0.000 -0.250 0.625) 0.673 3.751 ( 0.000 -0.317 -0.746) 0.810 3.767 ( 0.000 -0.002 0.709) 0.709 3.797 ( 0.000 1.141 -0.901) 1.454 3.898 ( 0.000 -0.378 0.790) 0.876 3.926 ( 0.000 -0.524 -0.546) 0.757 4.748 ( 0.000 -0.902 0.388) 0.982 4.752 ( 0.000 -0.991 0.230) 1.018 4.918 ( 0.000 0.267 0.409) 0.488 4.919 ( 0.000 0.790 1.084) 1.341 4.933 ( 0.000 0.496 -0.501) 0.706 4.947 ( 0.000 0.634 -0.134) 0.648 5.012 ( 0.000 1.301 0.892) 1.577 5.024 ( 0.000 1.458 0.305) 1.490 5.262 ( 0.000 0.650 1.335) 1.484 5.325 ( 0.000 0.795 -0.795) 1.124 5.339 ( 0.000 -0.415 0.952) 1.039 5.407 ( 0.000 0.501 -1.654) 1.728======================= Grid point 76 (32/48) =======================q-point: ( 0.33 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.612 ( 1.567 2.391 2.934) 4.096 0.688 ( -0.569 1.843 -0.103) 1.932 0.693 ( 0.204 2.601 2.371) 3.525 0.736 ( 2.932 2.375 2.947) 4.787 0.783 ( -1.925 2.094 1.078) 3.042 0.810 ( 0.941 0.183 -0.043) 0.959 0.852 ( 1.388 -0.297 -0.193) 1.433 0.900 ( -2.575 0.048 -0.759) 2.685 0.933 ( -1.896 -0.593 -0.889) 2.177 0.960 ( 0.114 1.237 -1.524) 1.966 1.046 ( 0.333 0.390 -0.173) 0.541 1.064 ( 1.110 1.566 -1.158) 2.242 1.099 ( 0.109 0.340 1.253) 1.303 1.163 ( 0.213 -1.420 -0.767) 1.628 1.193 ( 0.213 1.023 -2.679) 2.876 1.225 ( 0.067 -1.244 1.692) 2.101 1.272 ( 2.045 -1.071 3.135) 3.893 1.316 ( 3.030 -0.610 -1.069) 3.271 1.400 ( -2.729 -3.329 -3.367) 5.465 1.404 ( -2.514 -1.184 0.610) 2.844 1.455 ( 0.474 -2.668 0.232) 2.720 1.491 ( -0.332 -1.195 0.665) 1.407 1.550 ( 1.223 -1.197 0.187) 1.721 1.578 ( -1.648 -0.455 -0.821) 1.897 1.659 ( -0.497 0.231 0.942) 1.090 1.694 ( 2.094 -0.751 -1.279) 2.566 1.707 ( 0.819 -1.209 0.539) 1.556 1.727 ( -0.341 -0.701 -0.179) 0.800 1.772 ( 0.456 -1.716 -2.174) 2.807 1.792 ( 0.002 -2.432 -4.514) 5.127 1.920 ( -0.287 -0.343 2.929) 2.963 1.973 ( -3.262 0.474 0.398) 3.321 2.282 ( 0.751 0.711 5.662) 5.756 2.297 ( -0.500 0.552 5.910) 5.957 2.552 ( 1.115 -0.095 -7.558) 7.640 2.581 ( -0.940 -1.334 -7.883) 8.050 3.184 ( 0.754 0.031 4.494) 4.557 3.205 ( -0.820 -0.530 4.559) 4.662 3.309 ( 0.675 -0.690 -1.605) 1.873 3.327 ( -0.905 -1.437 -1.269) 2.120 3.558 ( 3.699 0.242 0.109) 3.708 3.569 ( 4.087 0.823 -0.454) 4.194 3.651 ( -4.615 0.019 0.389) 4.632 3.669 ( -4.869 0.332 -0.523) 4.909 3.827 ( 2.682 0.061 0.549) 2.738 3.850 ( 2.883 -0.059 -0.605) 2.947 3.882 ( -1.360 -0.221 0.682) 1.537 3.907 ( -1.734 -0.389 -0.530) 1.855 4.750 ( 0.062 -0.987 0.424) 1.076 4.753 ( 0.057 -1.004 0.283) 1.045 4.903 ( -0.427 0.403 0.480) 0.758 4.919 ( -0.319 0.387 -0.211) 0.544 4.946 ( 1.020 1.109 0.646) 1.640 4.964 ( 0.872 0.998 -0.011) 1.326 5.001 ( -0.553 0.911 0.720) 1.286 5.011 ( -1.041 1.161 0.297) 1.587 5.269 ( 0.411 0.565 1.305) 1.480 5.326 ( -0.087 0.565 0.819) 0.999 5.345 ( 0.650 0.120 -0.884) 1.104 5.398 ( -0.652 0.357 -1.357) 1.547======================= Grid point 78 (33/48) =======================q-point: ( 0.00 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( 0.000 3.579 1.578) 3.911 0.718 ( 0.000 2.239 -0.117) 2.242 0.751 ( 0.000 2.621 0.205) 2.629 0.774 ( 0.000 -0.423 1.631) 1.685 0.788 ( 0.000 3.608 -0.335) 3.624 0.829 ( 0.000 -0.291 -1.046) 1.085 0.841 ( 0.000 0.238 -1.459) 1.479 0.926 ( 0.000 -0.240 2.188) 2.201 0.951 ( 0.000 -0.470 0.987) 1.093 0.963 ( 0.000 -0.128 -3.113) 3.116 1.069 ( 0.000 1.841 -2.507) 3.110 1.078 ( 0.000 1.519 0.271) 1.543 1.109 ( 0.000 -3.193 -3.530) 4.760 1.116 ( 0.000 1.007 -1.269) 1.620 1.158 ( 0.000 -3.634 -3.122) 4.791 1.206 ( 0.000 -0.040 -4.232) 4.233 1.231 ( 0.000 -0.889 3.351) 3.467 1.262 ( 0.000 -1.966 -1.207) 2.307 1.384 ( 0.000 -1.288 -0.294) 1.321 1.398 ( 0.000 -0.571 0.266) 0.630 1.426 ( 0.000 -1.214 -0.783) 1.445 1.443 ( 0.000 -3.239 -2.923) 4.363 1.519 ( 0.000 -0.321 3.504) 3.518 1.607 ( 0.000 -0.976 -4.307) 4.416 1.627 ( 0.000 -0.606 -1.033) 1.198 1.679 ( 0.000 1.029 1.300) 1.658 1.686 ( 0.000 -0.774 1.031) 1.289 1.726 ( 0.000 -1.296 -4.331) 4.521 1.736 ( 0.000 -1.595 -2.148) 2.675 1.739 ( 0.000 -0.671 -0.524) 0.852 1.916 ( 0.000 -0.747 4.717) 4.776 2.028 ( 0.000 0.366 -0.481) 0.604 2.284 ( 0.000 0.666 5.975) 6.012 2.323 ( 0.000 1.235 5.294) 5.436 2.545 ( 0.000 0.296 -7.182) 7.188 2.566 ( 0.000 -0.934 -6.811) 6.875 3.180 ( 0.000 0.129 3.988) 3.990 3.200 ( 0.000 -0.641 3.905) 3.958 3.296 ( 0.000 -0.216 -1.806) 1.819 3.309 ( 0.000 -1.081 -1.439) 1.799 3.521 ( 0.000 0.237 0.258) 0.350 3.538 ( 0.000 0.720 -0.583) 0.927 3.720 ( 0.000 -0.037 0.506) 0.508 3.744 ( 0.000 -0.329 -0.686) 0.761 3.767 ( 0.000 -0.001 1.216) 1.216 3.817 ( 0.000 0.763 -1.236) 1.452 3.894 ( 0.000 0.017 0.550) 0.550 3.917 ( 0.000 -0.371 -0.511) 0.631 4.728 ( 0.000 -0.941 0.532) 1.081 4.738 ( 0.000 -0.563 0.178) 0.590 4.924 ( 0.000 0.272 0.301) 0.406 4.934 ( 0.000 0.692 1.033) 1.243 4.941 ( 0.000 0.334 -0.649) 0.729 4.957 ( 0.000 0.408 -0.061) 0.412 5.036 ( 0.000 1.119 1.096) 1.567 5.048 ( 0.000 0.902 0.560) 1.062 5.277 ( 0.000 0.815 1.382) 1.604 5.328 ( 0.000 -0.522 1.832) 1.905 5.340 ( 0.000 0.546 -1.385) 1.489 5.416 ( 0.000 0.358 -2.363) 2.390======================= Grid point 79 (34/48) =======================q-point: ( 0.33 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.670 ( 1.768 3.427 1.089) 4.007 0.715 ( -1.392 1.839 -0.802) 2.442 0.754 ( 0.320 2.237 0.064) 2.261 0.784 ( 1.872 2.197 2.187) 3.621 0.804 ( -0.699 -0.424 -1.202) 1.453 0.811 ( 0.639 1.284 -1.560) 2.119 0.862 ( 0.832 0.602 1.146) 1.539 0.898 ( -1.674 -0.222 1.356) 2.165 0.920 ( -1.695 -0.533 -2.650) 3.191 0.977 ( 0.270 0.286 -0.004) 0.393 1.062 ( 0.065 1.161 -0.203) 1.181 1.096 ( 0.633 0.780 -2.790) 2.966 1.110 ( -0.359 0.358 -0.700) 0.864 1.133 ( 1.350 -1.663 -3.253) 3.895 1.155 ( -0.161 -2.027 -2.502) 3.224 1.222 ( 0.676 -0.924 -0.625) 1.304 1.246 ( 1.354 -1.447 0.325) 2.008 1.273 ( 0.900 -3.171 -2.259) 3.996 1.355 ( -2.062 -0.774 -1.115) 2.468 1.384 ( -0.967 -0.824 -0.208) 1.287 1.415 ( -0.262 -1.160 -0.395) 1.253 1.456 ( 0.509 -1.998 -1.867) 2.782 1.535 ( 1.346 -0.720 2.034) 2.543 1.572 ( -2.051 -0.386 -0.666) 2.191 1.663 ( 1.868 -0.959 -2.126) 2.988 1.681 ( 0.016 0.032 0.504) 0.506 1.687 ( 0.355 -0.290 0.753) 0.882 1.714 ( -0.944 -0.712 -0.943) 1.512 1.734 ( 0.027 -1.702 -4.305) 4.629 1.756 ( 0.615 -1.082 -1.304) 1.802 1.915 ( 0.856 -0.170 3.553) 3.659 1.980 ( -3.686 0.180 0.541) 3.730 2.296 ( 0.881 0.789 5.639) 5.761 2.317 ( -0.597 1.125 5.334) 5.484 2.551 ( 0.490 -0.057 -7.033) 7.051 2.561 ( -0.421 -0.643 -6.832) 6.875 3.184 ( 0.279 -0.094 3.924) 3.935 3.195 ( -0.371 -0.470 3.823) 3.870 3.299 ( 0.259 -0.355 -1.682) 1.739 3.305 ( -0.323 -0.774 -1.509) 1.726 3.561 ( 3.605 0.137 0.415) 3.631 3.583 ( 3.853 0.543 -0.617) 3.940 3.652 ( -4.682 0.072 0.544) 4.714 3.673 ( -4.298 0.089 -0.480) 4.326 3.830 ( 2.684 0.203 0.361) 2.716 3.849 ( 2.137 0.001 -0.621) 2.225 3.881 ( -1.147 0.129 0.451) 1.239 3.900 ( -1.507 -0.302 -0.457) 1.604 4.731 ( 0.174 -0.856 0.464) 0.990 4.736 ( -0.155 -0.719 0.266) 0.782 4.911 ( -0.422 0.444 0.344) 0.703 4.925 ( -0.359 0.173 -0.183) 0.439 4.967 ( 1.681 0.985 0.623) 2.046 4.981 ( 1.534 0.734 0.102) 1.703 5.018 ( -1.298 0.769 0.886) 1.750 5.029 ( -1.548 0.653 0.424) 1.732 5.282 ( 0.318 0.769 1.443) 1.666 5.327 ( -0.111 -0.392 1.854) 1.898 5.355 ( 1.168 0.709 -1.874) 2.319 5.403 ( -0.987 0.154 -1.905) 2.151======================= Grid point 81 (35/48) =======================q-point: ( 0.00 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( 0.000 3.844 1.616) 4.170 0.758 ( 0.000 1.651 0.457) 1.713 0.763 ( 0.000 -0.461 2.499) 2.541 0.784 ( 0.000 0.657 1.035) 1.225 0.809 ( 0.000 -2.068 0.717) 2.188 0.824 ( 0.000 -1.242 -4.525) 4.692 0.855 ( 0.000 2.591 -3.004) 3.967 0.929 ( 0.000 0.043 0.929) 0.930 0.946 ( 0.000 -1.101 0.182) 1.116 0.977 ( 0.000 2.971 -4.144) 5.099 1.046 ( 0.000 -3.177 -5.982) 6.773 1.089 ( 0.000 -0.380 -0.337) 0.508 1.096 ( 0.000 0.775 -2.460) 2.579 1.100 ( 0.000 -1.797 -2.645) 3.198 1.134 ( 0.000 0.675 -2.862) 2.940 1.195 ( 0.000 -0.629 -4.158) 4.206 1.203 ( 0.000 -0.997 3.659) 3.792 1.245 ( 0.000 0.078 -3.166) 3.167 1.371 ( 0.000 -0.133 -0.826) 0.837 1.389 ( 0.000 -1.935 -1.244) 2.300 1.400 ( 0.000 0.396 -0.196) 0.442 1.411 ( 0.000 -0.325 -0.809) 0.872 1.510 ( 0.000 -0.388 4.083) 4.102 1.593 ( 0.000 -0.383 -5.253) 5.267 1.608 ( 0.000 -0.879 -0.923) 1.275 1.680 ( 0.000 0.056 1.084) 1.085 1.694 ( 0.000 -0.603 -4.621) 4.660 1.697 ( 0.000 0.204 -0.996) 1.017 1.725 ( 0.000 -0.247 -0.513) 0.569 1.733 ( 0.000 -0.083 -0.812) 0.816 1.907 ( 0.000 -0.235 5.196) 5.202 2.032 ( 0.000 0.096 -0.574) 0.582 2.295 ( 0.000 0.306 6.078) 6.086 2.343 ( 0.000 0.589 4.914) 4.949 2.549 ( 0.000 0.110 -6.928) 6.929 2.554 ( 0.000 -0.261 -6.054) 6.060 3.181 ( 0.000 0.012 3.783) 3.783 3.191 ( 0.000 -0.242 3.527) 3.536 3.293 ( 0.000 -0.064 -1.864) 1.865 3.295 ( 0.000 -0.357 -1.671) 1.709 3.524 ( 0.000 0.097 0.417) 0.428 3.548 ( 0.000 0.261 -0.718) 0.764 3.720 ( 0.000 0.043 0.366) 0.369 3.739 ( 0.000 -0.165 -0.543) 0.568 3.767 ( 0.000 -0.005 1.522) 1.522 3.827 ( 0.000 0.263 -1.406) 1.430 3.896 ( 0.000 0.125 0.314) 0.338 3.911 ( 0.000 -0.179 -0.333) 0.378 4.715 ( 0.000 -0.365 0.691) 0.781 4.730 ( 0.000 -0.211 0.051) 0.217 4.928 ( 0.000 0.122 0.211) 0.243 4.944 ( 0.000 0.284 0.976) 1.017 4.945 ( 0.000 0.103 -0.681) 0.689 4.962 ( 0.000 0.129 -0.013) 0.130 5.053 ( 0.000 0.616 1.057) 1.223 5.059 ( 0.000 0.126 0.841) 0.850 5.292 ( 0.000 0.593 1.399) 1.520 5.317 ( 0.000 -0.475 1.797) 1.859 5.347 ( 0.000 0.193 -1.065) 1.082 5.421 ( 0.000 0.138 -2.883) 2.886======================= Grid point 82 (36/48) =======================q-point: ( 0.33 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( 0.243 2.481 0.770) 2.610 0.760 ( 0.418 2.026 0.203) 2.078 0.774 ( -0.321 -0.912 -0.006) 0.967 0.785 ( 0.284 0.282 0.623) 0.740 0.811 ( 2.117 0.499 0.063) 2.176 0.850 ( -0.702 0.681 -2.758) 2.926 0.854 ( 0.702 -0.164 -1.400) 1.575 0.892 ( -2.398 -1.272 -0.791) 2.828 0.932 ( 0.323 2.428 -1.211) 2.732 0.986 ( -0.701 1.201 -1.310) 1.910 1.053 ( -0.316 -2.881 -3.808) 4.786 1.063 ( 0.403 -2.889 -5.138) 5.909 1.106 ( 1.623 1.059 1.445) 2.417 1.132 ( 0.232 1.422 -2.667) 3.031 1.153 ( 1.081 -0.267 -3.465) 3.640 1.183 ( -1.468 -2.109 3.591) 4.416 1.220 ( 1.770 -0.571 -3.814) 4.243 1.243 ( -0.372 -0.285 -3.517) 3.548 1.350 ( -0.899 0.194 -0.962) 1.331 1.370 ( -0.997 -0.725 -0.124) 1.239 1.410 ( 0.209 0.396 -0.450) 0.635 1.424 ( 0.645 -1.044 -1.394) 1.857 1.519 ( 1.171 -0.675 2.571) 2.905 1.560 ( -2.305 -0.588 -0.797) 2.508 1.642 ( 2.528 -0.666 -3.448) 4.327 1.681 ( 0.089 0.323 0.422) 0.539 1.690 ( -1.178 -0.488 -2.922) 3.188 1.694 ( -0.303 -0.367 -0.966) 1.077 1.728 ( 0.352 0.517 -1.214) 1.365 1.741 ( 0.435 -0.670 -0.905) 1.207 1.913 ( 1.509 -0.037 3.770) 4.061 1.981 ( -4.021 0.018 0.687) 4.079 2.310 ( 1.145 0.416 5.523) 5.656 2.333 ( -0.870 0.467 5.018) 5.114 2.550 ( 0.099 0.041 -6.593) 6.594 2.553 ( -0.060 -0.197 -6.176) 6.179 3.182 ( 0.093 -0.027 3.593) 3.594 3.187 ( -0.245 -0.240 3.447) 3.464 3.294 ( 0.088 -0.100 -1.721) 1.726 3.295 ( -0.003 -0.238 -1.638) 1.656 3.563 ( 3.501 0.048 0.566) 3.547 3.590 ( 3.618 0.182 -0.714) 3.692 3.653 ( -4.763 0.042 0.610) 4.802 3.674 ( -3.847 -0.003 -0.393) 3.867 3.833 ( 2.988 0.090 0.242) 2.999 3.850 ( 1.478 0.021 -0.589) 1.591 3.885 ( -0.973 0.226 0.186) 1.016 3.894 ( -1.459 -0.219 -0.220) 1.492 4.718 ( 0.303 -0.333 0.529) 0.695 4.726 ( -0.342 -0.270 0.207) 0.482 4.919 ( -0.306 0.306 0.156) 0.460 4.926 ( -0.490 -0.073 -0.043) 0.497 4.982 ( 2.190 0.457 0.491) 2.291 4.990 ( 2.047 0.185 0.216) 2.067 5.031 ( -1.935 0.468 0.850) 2.164 5.036 ( -1.887 0.053 0.652) 1.997 5.298 ( 0.366 0.718 1.551) 1.748 5.316 ( -0.131 -0.603 1.788) 1.892 5.366 ( 1.606 0.325 -1.623) 2.306 5.405 ( -1.423 0.022 -2.410) 2.799======================= Grid point 99 (37/48) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 -6.044) 6.044 0.612 ( 0.000 0.000 6.044) 6.044 0.668 ( 0.000 0.000 -8.882) 8.882 0.668 ( 0.000 0.000 8.882) 8.882 0.803 ( 0.000 0.000 -6.343) 6.343 0.803 ( 0.000 0.000 6.343) 6.343 0.832 ( 0.000 0.000 -2.069) 2.069 0.832 ( 0.000 0.000 2.069) 2.069 0.924 ( 0.000 0.000 -4.848) 4.848 0.924 ( 0.000 0.000 4.848) 4.848 1.055 ( 0.000 0.000 -0.672) 0.672 1.055 ( 0.000 0.000 0.672) 0.672 1.109 ( 0.000 0.000 -0.608) 0.608 1.109 ( 0.000 0.000 0.608) 0.608 1.175 ( 0.000 0.000 -1.489) 1.489 1.175 ( 0.000 0.000 1.489) 1.489 1.364 ( 0.000 0.000 -0.789) 0.789 1.364 ( 0.000 0.000 0.789) 0.789 1.564 ( 0.000 0.000 -2.734) 2.734 1.564 ( 0.000 0.000 2.734) 2.734 1.587 ( 0.000 0.000 -5.639) 5.639 1.587 ( 0.000 0.000 5.639) 5.639 1.610 ( 0.000 0.000 -3.486) 3.486 1.610 ( 0.000 0.000 3.486) 3.486 1.697 ( 0.000 0.000 -1.855) 1.855 1.697 ( 0.000 0.000 1.855) 1.855 1.709 ( 0.000 0.000 -2.543) 2.543 1.709 ( 0.000 0.000 2.543) 2.543 1.744 ( 0.000 0.000 -3.907) 3.907 1.744 ( 0.000 0.000 3.907) 3.907 1.995 ( 0.000 0.000 -0.089) 0.089 1.995 ( 0.000 0.000 0.089) 0.089 2.384 ( 0.000 0.000 -6.829) 6.829 2.384 ( 0.000 0.000 6.829) 6.829 2.479 ( 0.000 0.000 -9.603) 9.603 2.479 ( 0.000 0.000 9.603) 9.603 3.259 ( 0.000 0.000 -4.447) 4.447 3.259 ( 0.000 0.000 4.447) 4.447 3.378 ( 0.000 0.000 -5.818) 5.818 3.378 ( 0.000 0.000 5.818) 5.818 3.488 ( 0.000 0.000 -0.938) 0.938 3.488 ( 0.000 0.000 0.938) 0.938 3.751 ( 0.000 0.000 -0.411) 0.411 3.751 ( 0.000 0.000 0.411) 0.411 3.758 ( 0.000 0.000 -1.054) 1.054 3.758 ( 0.000 0.000 1.054) 1.054 3.945 ( 0.000 0.000 -0.203) 0.203 3.945 ( 0.000 0.000 0.203) 0.203 4.788 ( 0.000 0.000 -0.547) 0.547 4.788 ( 0.000 0.000 0.547) 0.547 4.908 ( 0.000 0.000 -0.613) 0.613 4.908 ( 0.000 0.000 0.613) 0.613 4.918 ( 0.000 0.000 -0.391) 0.391 4.918 ( 0.000 0.000 0.391) 0.391 4.958 ( 0.000 0.000 -0.748) 0.748 4.958 ( 0.000 0.000 0.748) 0.748 5.273 ( 0.000 0.000 -1.206) 1.206 5.273 ( 0.000 0.000 1.206) 1.206 5.368 ( 0.000 0.000 -0.803) 0.803 5.368 ( 0.000 0.000 0.803) 0.803======================= Grid point 101 (38/48) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.603 ( 0.434 0.000 -1.392) 1.458 0.603 ( 0.434 0.000 1.392) 1.458 0.665 ( -5.219 0.000 -0.380) 5.233 0.665 ( -5.219 0.000 0.380) 5.233 0.678 ( 0.017 0.000 -1.694) 1.694 0.678 ( 0.017 0.000 1.694) 1.694 0.920 ( -0.150 0.000 -2.135) 2.140 0.920 ( -0.150 0.000 2.135) 2.140 0.966 ( 4.590 0.000 -0.656) 4.637 0.966 ( 4.590 0.000 0.656) 4.637 1.060 ( -0.858 0.000 -0.075) 0.862 1.060 ( -0.858 0.000 0.075) 0.862 1.129 ( 2.978 0.000 -0.193) 2.984 1.129 ( 2.978 0.000 0.193) 2.984 1.253 ( 5.900 0.000 -2.436) 6.383 1.253 ( 5.900 0.000 2.436) 6.383 1.332 ( -1.887 0.000 -1.159) 2.214 1.332 ( -1.887 0.000 1.159) 2.214 1.450 ( -7.630 0.000 -1.720) 7.821 1.450 ( -7.630 0.000 1.720) 7.821 1.605 ( 0.770 0.000 -3.134) 3.227 1.605 ( 0.770 0.000 3.134) 3.227 1.624 ( 0.189 0.000 -2.168) 2.176 1.624 ( 0.189 0.000 2.168) 2.176 1.690 ( -0.259 0.000 -0.725) 0.770 1.690 ( -0.259 0.000 0.725) 0.770 1.720 ( 0.384 0.000 -0.902) 0.981 1.720 ( 0.384 0.000 0.902) 0.981 1.792 ( 3.126 0.000 -1.778) 3.596 1.792 ( 3.126 0.000 1.778) 3.596 1.957 ( -2.739 0.000 -0.167) 2.744 1.957 ( -2.739 0.000 0.167) 2.744 2.378 ( -0.339 0.000 -2.881) 2.901 2.378 ( -0.339 0.000 2.881) 2.901 2.483 ( 0.246 0.000 -4.290) 4.297 2.483 ( 0.246 0.000 4.290) 4.297 3.280 ( 1.672 0.000 -3.721) 4.080 3.280 ( 1.672 0.000 3.721) 4.080 3.352 ( -1.915 0.000 -4.347) 4.751 3.352 ( -1.915 0.000 4.347) 4.751 3.532 ( 3.481 0.000 -0.753) 3.562 3.532 ( 3.481 0.000 0.753) 3.562 3.651 ( -4.714 0.000 -0.583) 4.750 3.651 ( -4.714 0.000 0.583) 4.750 3.849 ( 3.999 0.000 -0.028) 3.999 3.849 ( 3.999 0.000 0.028) 3.999 3.919 ( -2.361 0.000 -0.144) 2.366 3.919 ( -2.361 0.000 0.144) 2.366 4.794 ( 0.375 0.000 -0.285) 0.472 4.794 ( 0.375 0.000 0.285) 0.472 4.898 ( -0.561 0.000 -0.207) 0.598 4.898 ( -0.561 0.000 0.207) 0.598 4.919 ( 0.038 0.000 -0.122) 0.127 4.919 ( 0.038 0.000 0.122) 0.127 4.960 ( 0.106 0.000 -0.332) 0.349 4.960 ( 0.106 0.000 0.332) 0.349 5.280 ( 0.443 0.000 -0.696) 0.825 5.280 ( 0.443 0.000 0.696) 0.825 5.362 ( -0.377 0.000 -0.489) 0.618 5.362 ( -0.377 0.000 0.489) 0.618======================= Grid point 105 (39/48) =======================q-point: ( 0.00 0.09 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( 0.000 0.377 -5.317) 5.330 0.616 ( 0.000 0.377 5.317) 5.330 0.678 ( 0.000 1.008 -7.347) 7.416 0.678 ( 0.000 1.008 7.347) 7.416 0.819 ( 0.000 1.601 -6.222) 6.425 0.819 ( 0.000 1.601 6.222) 6.425 0.833 ( 0.000 0.004 -3.545) 3.545 0.833 ( 0.000 0.004 3.545) 3.545 0.921 ( 0.000 -0.226 -4.164) 4.170 0.921 ( 0.000 -0.226 4.164) 4.170 1.039 ( 0.000 -1.292 -1.001) 1.635 1.039 ( 0.000 -1.292 1.001) 1.635 1.115 ( 0.000 0.568 -0.913) 1.075 1.115 ( 0.000 0.568 0.913) 1.075 1.198 ( 0.000 1.924 -1.838) 2.661 1.198 ( 0.000 1.924 1.838) 2.661 1.346 ( 0.000 -1.741 -0.530) 1.820 1.346 ( 0.000 -1.741 0.530) 1.820 1.551 ( 0.000 -1.308 -3.837) 4.054 1.551 ( 0.000 -1.308 3.837) 4.054 1.563 ( 0.000 -2.872 -1.746) 3.361 1.563 ( 0.000 -2.872 1.746) 3.361 1.592 ( 0.000 -0.590 -1.508) 1.619 1.592 ( 0.000 -0.590 1.508) 1.619 1.693 ( 0.000 -0.437 -2.597) 2.634 1.693 ( 0.000 -0.437 2.597) 2.634 1.731 ( 0.000 1.390 -2.656) 2.997 1.731 ( 0.000 1.390 2.656) 2.997 1.741 ( 0.000 -0.328 -3.371) 3.387 1.741 ( 0.000 -0.328 3.371) 3.387 1.994 ( 0.000 -0.148 -0.420) 0.445 1.994 ( 0.000 -0.148 0.420) 0.445 2.384 ( 0.000 0.039 -6.944) 6.944 2.384 ( 0.000 0.039 6.944) 6.944 2.471 ( 0.000 -0.769 -9.429) 9.460 2.471 ( 0.000 -0.769 9.429) 9.460 3.258 ( 0.000 -0.087 -4.270) 4.271 3.258 ( 0.000 -0.087 4.270) 4.271 3.364 ( 0.000 -1.362 -5.297) 5.469 3.364 ( 0.000 -1.362 5.297) 5.469 3.492 ( 0.000 0.388 -0.763) 0.856 3.492 ( 0.000 0.388 0.763) 0.856 3.749 ( 0.000 -0.241 -0.544) 0.595 3.749 ( 0.000 -0.241 0.544) 0.595 3.761 ( 0.000 0.307 -0.706) 0.770 3.761 ( 0.000 0.307 0.706) 0.770 3.939 ( 0.000 -0.559 -0.521) 0.764 3.939 ( 0.000 -0.559 0.521) 0.764 4.783 ( 0.000 -0.451 -0.464) 0.647 4.783 ( 0.000 -0.451 0.464) 0.647 4.913 ( 0.000 0.411 -0.700) 0.812 4.913 ( 0.000 0.411 0.700) 0.812 4.918 ( 0.000 0.038 -0.285) 0.288 4.918 ( 0.000 0.038 0.285) 0.288 4.968 ( 0.000 1.000 -0.500) 1.118 4.968 ( 0.000 1.000 0.500) 1.118 5.275 ( 0.000 0.200 -1.360) 1.375 5.275 ( 0.000 0.200 1.360) 1.375 5.369 ( 0.000 0.122 -1.028) 1.035 5.369 ( 0.000 0.122 1.028) 1.035======================= Grid point 107 (40/48) =======================q-point: ( 0.33 0.09 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( 0.664 1.375 -1.502) 2.142 0.617 ( 0.664 1.375 1.502) 2.142 0.689 ( -0.229 1.602 -3.264) 3.643 0.689 ( -0.229 1.602 3.264) 3.643 0.708 ( -3.537 3.303 -2.361) 5.385 0.708 ( -3.537 3.303 2.361) 5.385 0.896 ( -0.633 -2.136 -1.968) 2.973 0.896 ( -0.633 -2.136 1.968) 2.973 0.950 ( 3.459 -1.368 -0.943) 3.838 0.950 ( 3.459 -1.368 0.943) 3.838 1.056 ( 0.181 -0.610 -0.223) 0.674 1.056 ( 0.181 -0.610 0.223) 0.674 1.131 ( 2.009 0.404 -0.382) 2.085 1.131 ( 2.009 0.404 0.382) 2.085 1.257 ( 3.858 0.073 -2.857) 4.801 1.257 ( 3.858 0.073 2.857) 4.801 1.327 ( -0.381 -0.494 -1.180) 1.335 1.327 ( -0.381 -0.494 1.180) 1.335 1.451 ( -6.464 -0.110 -2.810) 7.049 1.451 ( -6.464 -0.110 2.810) 7.049 1.586 ( 1.096 -2.068 -2.734) 3.599 1.586 ( 1.096 -2.068 2.734) 3.599 1.603 ( -0.073 -1.433 -1.660) 2.194 1.603 ( -0.073 -1.433 1.660) 2.194 1.687 ( -0.247 -0.110 -1.556) 1.579 1.687 ( -0.247 -0.110 1.556) 1.579 1.734 ( 0.246 0.866 -0.738) 1.164 1.734 ( 0.246 0.866 0.738) 1.164 1.784 ( 2.639 -0.838 -1.934) 3.377 1.784 ( 2.639 -0.838 1.934) 3.377 1.956 ( -2.574 -0.031 -0.432) 2.610 1.956 ( -2.574 -0.031 0.432) 2.610 2.381 ( -0.158 0.349 -3.859) 3.878 2.381 ( -0.158 0.349 3.859) 3.878 2.473 ( 0.152 -0.945 -4.899) 4.991 2.473 ( 0.152 -0.945 4.899) 4.991 3.277 ( 1.480 -0.316 -3.573) 3.880 3.277 ( 1.480 -0.316 3.573) 3.880 3.340 ( -1.718 -1.120 -4.036) 4.527 3.340 ( -1.718 -1.120 4.036) 4.527 3.537 ( 3.599 0.472 -0.596) 3.679 3.537 ( 3.599 0.472 0.596) 3.679 3.652 ( -4.768 0.107 -0.402) 4.786 3.652 ( -4.768 0.107 0.402) 4.786 3.846 ( 3.828 -0.225 -0.370) 3.852 3.846 ( 3.828 -0.225 0.370) 3.852 3.915 ( -2.236 -0.438 -0.451) 2.322 3.915 ( -2.236 -0.438 0.451) 2.322 4.788 ( 0.317 -0.533 -0.242) 0.666 4.788 ( 0.317 -0.533 0.242) 0.666 4.900 ( -0.547 0.219 -0.311) 0.666 4.900 ( -0.547 0.219 0.311) 0.666 4.924 ( 0.156 0.457 -0.491) 0.689 4.924 ( 0.156 0.457 0.491) 0.689 4.968 ( 0.008 0.815 -0.295) 0.867 4.968 ( 0.008 0.815 0.295) 0.867 5.282 ( 0.441 0.201 -1.052) 1.158 5.282 ( 0.441 0.201 1.052) 1.158 5.363 ( -0.357 0.151 -0.845) 0.930 5.363 ( -0.357 0.151 0.845) 0.930======================= Grid point 111 (41/48) =======================q-point: ( 0.00 0.18 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.628 ( 0.000 0.916 -3.850) 3.957 0.628 ( 0.000 0.916 3.850) 3.957 0.702 ( 0.000 1.249 -3.952) 4.144 0.702 ( 0.000 1.249 3.952) 4.144 0.830 ( 0.000 -0.306 -4.032) 4.043 0.830 ( 0.000 -0.306 4.032) 4.043 0.855 ( 0.000 1.606 -4.993) 5.245 0.855 ( 0.000 1.606 4.993) 5.245 0.924 ( 0.000 0.904 -0.583) 1.075 0.924 ( 0.000 0.904 0.583) 1.075 1.018 ( 0.000 -0.684 -1.668) 1.803 1.018 ( 0.000 -0.684 1.668) 1.803 1.128 ( 0.000 0.599 -1.815) 1.911 1.128 ( 0.000 0.599 1.815) 1.911 1.232 ( 0.000 0.802 -3.406) 3.500 1.232 ( 0.000 0.802 3.406) 3.500 1.300 ( 0.000 -2.546 -1.224) 2.825 1.300 ( 0.000 -2.546 1.224) 2.825 1.499 ( 0.000 -3.248 -0.281) 3.260 1.499 ( 0.000 -3.248 0.281) 3.260 1.512 ( 0.000 -2.735 -4.425) 5.202 1.512 ( 0.000 -2.735 4.425) 5.202 1.585 ( 0.000 -0.154 -3.122) 3.126 1.585 ( 0.000 -0.154 3.122) 3.126 1.681 ( 0.000 -0.767 -2.467) 2.584 1.681 ( 0.000 -0.767 2.467) 2.584 1.730 ( 0.000 -0.824 -2.040) 2.200 1.730 ( 0.000 -0.824 2.040) 2.200 1.747 ( 0.000 0.080 -2.458) 2.460 1.747 ( 0.000 0.080 2.458) 2.460 1.992 ( 0.000 -0.020 -1.269) 1.270 1.992 ( 0.000 -0.020 1.269) 1.270 2.387 ( 0.000 0.296 -7.124) 7.130 2.387 ( 0.000 0.296 7.124) 7.130 2.452 ( 0.000 -0.970 -8.887) 8.940 2.452 ( 0.000 -0.970 8.887) 8.940 3.255 ( 0.000 -0.145 -3.841) 3.843 3.255 ( 0.000 -0.145 3.841) 3.843 3.330 ( 0.000 -1.902 -4.249) 4.655 3.330 ( 0.000 -1.902 4.249) 4.655 3.503 ( 0.000 0.633 -0.351) 0.724 3.503 ( 0.000 0.633 0.351) 0.724 3.743 ( 0.000 -0.354 -0.719) 0.801 3.743 ( 0.000 -0.354 0.719) 0.801 3.769 ( 0.000 0.559 -0.128) 0.573 3.769 ( 0.000 0.559 0.128) 0.573 3.926 ( 0.000 -0.741 -0.760) 1.062 3.926 ( 0.000 -0.741 0.760) 1.062 4.771 ( 0.000 -0.787 -0.266) 0.831 4.771 ( 0.000 -0.787 0.266) 0.831 4.920 ( 0.000 0.198 -0.195) 0.278 4.920 ( 0.000 0.198 0.195) 0.278 4.924 ( 0.000 0.679 -0.822) 1.066 4.924 ( 0.000 0.679 0.822) 1.066 4.994 ( 0.000 1.513 -0.233) 1.531 4.994 ( 0.000 1.513 0.233) 1.531 5.282 ( 0.000 0.470 -1.640) 1.706 5.282 ( 0.000 0.470 1.640) 1.706 5.372 ( 0.000 0.102 -1.469) 1.473 5.372 ( 0.000 0.102 1.469) 1.473======================= Grid point 113 (42/48) =======================q-point: ( 0.33 0.18 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.647 ( 1.522 1.439 -2.128) 2.986 0.647 ( 1.522 1.439 2.128) 2.986 0.724 ( 1.140 1.672 -2.105) 2.920 0.724 ( 1.140 1.672 2.105) 2.920 0.777 ( -2.672 2.678 -0.500) 3.816 0.777 ( -2.672 2.678 0.500) 3.816 0.863 ( -0.942 -0.218 -1.397) 1.699 0.863 ( -0.942 -0.218 1.397) 1.699 0.924 ( 1.035 -0.930 -1.447) 2.007 0.924 ( 1.035 -0.930 1.447) 2.007 1.040 ( 0.785 -0.766 -0.040) 1.098 1.040 ( 0.785 -0.766 0.040) 1.098 1.142 ( 1.159 0.462 -1.621) 2.046 1.142 ( 1.159 0.462 1.621) 2.046 1.242 ( 0.096 -1.749 -3.348) 3.778 1.242 ( 0.096 -1.749 3.348) 3.778 1.318 ( 2.449 -0.341 -1.295) 2.791 1.318 ( 2.449 -0.341 1.295) 2.791 1.435 ( -4.347 -1.706 -2.873) 5.483 1.435 ( -4.347 -1.706 2.873) 5.483 1.531 ( 0.796 -3.262 -0.953) 3.490 1.531 ( 0.796 -3.262 0.953) 3.490 1.581 ( -0.342 -0.739 -0.798) 1.140 1.581 ( -0.342 -0.739 0.798) 1.140 1.688 ( 0.245 0.211 -2.342) 2.364 1.688 ( 0.245 0.211 2.342) 2.364 1.741 ( 0.571 -0.373 -1.261) 1.434 1.741 ( 0.571 -0.373 1.261) 1.434 1.759 ( 1.163 -1.536 -2.080) 2.836 1.759 ( 1.163 -1.536 2.080) 2.836 1.957 ( -2.214 0.178 -0.932) 2.409 1.957 ( -2.214 0.178 0.932) 2.409 2.391 ( 0.216 0.596 -5.079) 5.119 2.391 ( 0.216 0.596 5.079) 5.119 2.451 ( -0.087 -1.179 -5.757) 5.878 2.451 ( -0.087 -1.179 5.757) 5.878 3.269 ( 1.114 -0.404 -3.334) 3.538 3.269 ( 1.114 -0.404 3.334) 3.538 3.312 ( -1.328 -1.602 -3.500) 4.071 3.312 ( -1.328 -1.602 3.500) 4.071 3.549 ( 3.830 0.675 -0.246) 3.897 3.549 ( 3.830 0.675 0.246) 3.897 3.655 ( -4.845 0.212 -0.268) 4.857 3.655 ( -4.845 0.212 0.268) 4.857 3.841 ( 3.390 -0.236 -0.599) 3.451 3.841 ( 3.390 -0.236 0.599) 3.451 3.904 ( -1.933 -0.566 -0.667) 2.122 3.904 ( -1.933 -0.566 0.667) 2.122 4.774 ( 0.197 -0.887 -0.151) 0.921 4.774 ( 0.197 -0.887 0.151) 0.921 4.905 ( -0.507 0.310 -0.399) 0.716 4.905 ( -0.507 0.310 0.399) 0.716 4.938 ( 0.506 0.955 -0.561) 1.218 4.938 ( 0.506 0.955 0.561) 1.218 4.988 ( -0.318 1.170 -0.144) 1.221 4.988 ( -0.318 1.170 0.144) 1.221 5.289 ( 0.442 0.479 -1.560) 1.691 5.289 ( 0.442 0.479 1.560) 1.691 5.367 ( -0.314 0.137 -1.334) 1.377 5.367 ( -0.314 0.137 1.334) 1.377======================= Grid point 117 (43/48) =======================q-point: ( 0.00 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.656 ( 0.000 2.045 -3.640) 4.175 0.656 ( 0.000 2.045 3.640) 4.175 0.723 ( 0.000 0.820 -2.423) 2.558 0.723 ( 0.000 0.820 2.423) 2.558 0.821 ( 0.000 -0.542 -2.380) 2.441 0.821 ( 0.000 -0.542 2.380) 2.441 0.874 ( 0.000 0.504 -4.212) 4.242 0.874 ( 0.000 0.504 4.212) 4.242 0.961 ( 0.000 2.450 -3.470) 4.248 0.961 ( 0.000 2.450 3.470) 4.248 1.012 ( 0.000 -0.057 -2.766) 2.767 1.012 ( 0.000 -0.057 2.766) 2.767 1.135 ( 0.000 0.126 -2.755) 2.758 1.135 ( 0.000 0.126 2.755) 2.758 1.193 ( 0.000 -4.026 -2.466) 4.721 1.193 ( 0.000 -4.026 2.466) 4.721 1.277 ( 0.000 -0.351 -1.686) 1.722 1.277 ( 0.000 -0.351 1.686) 1.722 1.442 ( 0.000 -2.402 -0.850) 2.548 1.442 ( 0.000 -2.402 0.850) 2.548 1.448 ( 0.000 -3.443 -3.774) 5.109 1.448 ( 0.000 -3.443 3.774) 5.109 1.586 ( 0.000 0.197 -3.354) 3.360 1.586 ( 0.000 0.197 3.354) 3.360 1.658 ( 0.000 -1.711 -4.450) 4.767 1.658 ( 0.000 -1.711 4.450) 4.767 1.715 ( 0.000 -0.456 -1.984) 2.036 1.715 ( 0.000 -0.456 1.984) 2.036 1.735 ( 0.000 -1.056 -2.031) 2.289 1.735 ( 0.000 -1.057 2.031) 2.289 1.992 ( 0.000 0.071 -2.279) 2.280 1.992 ( 0.000 0.071 2.279) 2.280 2.396 ( 0.000 0.595 -7.121) 7.146 2.396 ( 0.000 0.595 7.121) 7.146 2.438 ( 0.000 -0.411 -7.839) 7.849 2.438 ( 0.000 -0.411 7.839) 7.849 3.252 ( 0.000 -0.173 -3.385) 3.389 3.252 ( 0.000 -0.173 3.385) 3.389 3.294 ( 0.000 -1.658 -3.408) 3.790 3.294 ( 0.000 -1.658 3.408) 3.790 3.516 ( 0.000 0.665 -0.149) 0.681 3.516 ( 0.000 0.665 0.149) 0.681 3.736 ( 0.000 -0.311 -0.759) 0.820 3.736 ( 0.000 -0.311 0.759) 0.820 3.781 ( 0.000 0.598 -0.797) 0.997 3.781 ( 0.000 0.598 0.797) 0.997 3.913 ( 0.000 -0.531 -0.771) 0.936 3.913 ( 0.000 -0.531 0.771) 0.936 4.754 ( 0.000 -0.908 -0.111) 0.915 4.754 ( 0.000 -0.908 0.111) 0.915 4.925 ( 0.000 0.289 -0.343) 0.449 4.925 ( 0.000 0.289 0.343) 0.449 4.938 ( 0.000 0.728 -0.805) 1.085 4.938 ( 0.000 0.728 0.805) 1.085 5.024 ( 0.000 1.527 -0.361) 1.569 5.024 ( 0.000 1.527 0.361) 1.569 5.294 ( 0.000 0.705 -1.819) 1.951 5.294 ( 0.000 0.705 1.819) 1.951 5.372 ( 0.000 -0.052 -1.926) 1.926 5.372 ( 0.000 -0.052 1.926) 1.926======================= Grid point 119 (44/48) =======================q-point: ( 0.33 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( 1.042 1.176 -2.329) 2.810 0.671 ( 1.042 1.176 2.329) 2.810 0.745 ( 1.349 0.672 -2.231) 2.692 0.745 ( 1.349 0.672 2.231) 2.692 0.803 ( -1.371 0.570 -0.927) 1.750 0.803 ( -1.371 0.570 0.927) 1.750 0.878 ( 0.410 0.386 -1.754) 1.842 0.878 ( 0.410 0.386 1.754) 1.842 0.934 ( -1.350 2.067 -1.257) 2.771 0.934 ( -1.350 2.067 1.257) 2.771 1.033 ( 0.857 0.091 -0.760) 1.149 1.033 ( 0.857 0.091 0.760) 1.149 1.140 ( 0.319 -0.914 -2.574) 2.750 1.140 ( 0.319 -0.914 2.574) 2.750 1.196 ( 0.142 -2.464 -3.077) 3.944 1.196 ( 0.142 -2.464 3.077) 3.944 1.305 ( 2.460 -1.287 -0.625) 2.845 1.305 ( 2.460 -1.287 0.625) 2.845 1.390 ( -3.272 -2.350 -2.104) 4.545 1.390 ( -3.272 -2.350 2.104) 4.545 1.465 ( 0.426 -3.097 -1.597) 3.511 1.465 ( 0.426 -3.097 1.597) 3.511 1.576 ( -0.484 0.051 -0.926) 1.046 1.576 ( -0.484 0.051 0.926) 1.046 1.687 ( 1.608 -0.774 -1.674) 2.447 1.687 ( 1.608 -0.774 1.674) 2.447 1.713 ( 0.164 -1.657 -0.815) 1.854 1.713 ( 0.164 -1.657 0.815) 1.854 1.737 ( -0.078 -0.839 -1.829) 2.014 1.737 ( -0.078 -0.839 1.829) 2.014 1.963 ( -1.853 0.310 -1.441) 2.368 1.963 ( -1.853 0.310 1.441) 2.368 2.403 ( 0.422 0.541 -4.965) 5.012 2.403 ( 0.422 0.541 4.965) 5.012 2.434 ( -0.253 -0.367 -5.346) 5.364 2.434 ( -0.253 -0.367 5.346) 5.364 3.261 ( 0.786 -0.475 -3.351) 3.475 3.261 ( 0.786 -0.475 3.351) 3.475 3.282 ( -0.951 -1.294 -3.319) 3.687 3.282 ( -0.951 -1.294 3.319) 3.687 3.561 ( 3.911 0.588 -0.304) 3.967 3.561 ( 3.911 0.588 0.304) 3.967 3.659 ( -4.777 0.216 -0.490) 4.807 3.659 ( -4.777 0.216 0.490) 4.807 3.838 ( 2.883 -0.067 -0.619) 2.949 3.838 ( 2.883 -0.067 0.619) 2.949 3.895 ( -1.604 -0.373 -0.668) 1.777 3.895 ( -1.604 -0.373 0.668) 1.777 4.755 ( 0.090 -0.985 -0.108) 0.995 4.755 ( 0.090 -0.985 0.108) 0.995 4.912 ( -0.467 0.348 -0.446) 0.734 4.912 ( -0.467 0.348 0.446) 0.734 4.959 ( 1.102 1.113 -0.516) 1.648 4.959 ( 1.102 1.113 0.516) 1.648 5.011 ( -0.903 1.116 -0.280) 1.462 5.011 ( -0.903 1.116 0.280) 1.462 5.301 ( 0.464 0.740 -1.913) 2.103 5.301 ( 0.464 0.740 1.913) 2.103 5.368 ( -0.289 -0.046 -1.727) 1.752 5.368 ( -0.289 -0.046 1.727) 1.752======================= Grid point 123 (45/48) =======================q-point: ( 0.00 0.36 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( 0.000 3.178 -3.788) 4.945 0.709 ( 0.000 3.178 3.788) 4.945 0.738 ( 0.000 0.865 -3.115) 3.233 0.738 ( 0.000 0.865 3.115) 3.233 0.811 ( 0.000 -0.425 -1.369) 1.434 0.811 ( 0.000 -0.425 1.369) 1.434 0.878 ( 0.000 -0.249 -4.277) 4.284 0.878 ( 0.000 -0.249 4.277) 4.284 1.002 ( 0.000 -1.476 -4.360) 4.604 1.002 ( 0.000 -1.476 4.360) 4.604 1.006 ( 0.000 1.888 -4.205) 4.610 1.006 ( 0.000 1.888 4.205) 4.610 1.114 ( 0.000 -3.326 -1.278) 3.563 1.114 ( 0.000 -3.326 1.278) 3.563 1.134 ( 0.000 -0.148 -2.789) 2.793 1.134 ( 0.000 -0.148 2.789) 2.793 1.258 ( 0.000 -1.493 -2.046) 2.533 1.258 ( 0.000 -1.493 2.046) 2.533 1.390 ( 0.000 -2.192 -2.601) 3.401 1.390 ( 0.000 -2.192 2.601) 3.401 1.408 ( 0.000 -0.994 -0.787) 1.268 1.408 ( 0.000 -0.994 0.787) 1.268 1.587 ( 0.000 -0.303 -3.140) 3.155 1.587 ( 0.000 -0.303 3.140) 3.155 1.618 ( 0.000 -2.055 -4.664) 5.097 1.618 ( 0.000 -2.055 4.664) 5.097 1.711 ( 0.000 -0.074 -1.545) 1.547 1.711 ( 0.000 -0.074 1.545) 1.547 1.715 ( 0.000 -0.799 -1.712) 1.889 1.715 ( 0.000 -0.799 1.712) 1.889 1.993 ( 0.000 -0.002 -3.079) 3.079 1.993 ( 0.000 -0.002 3.079) 3.079 2.409 ( 0.000 0.604 -6.917) 6.943 2.409 ( 0.000 0.604 6.917) 6.943 2.437 ( 0.000 0.246 -6.474) 6.479 2.437 ( 0.000 0.246 6.474) 6.479 3.249 ( 0.000 -0.149 -3.086) 3.090 3.249 ( 0.000 -0.149 3.086) 3.090 3.267 ( 0.000 -1.085 -2.964) 3.156 3.267 ( 0.000 -1.085 2.964) 3.156 3.527 ( 0.000 0.493 -0.477) 0.686 3.527 ( 0.000 0.493 0.477) 0.686 3.731 ( 0.000 -0.187 -0.653) 0.680 3.731 ( 0.000 -0.187 0.653) 0.680 3.792 ( 0.000 0.426 -1.335) 1.401 3.792 ( 0.000 0.426 1.335) 1.401 3.906 ( 0.000 -0.207 -0.624) 0.657 3.906 ( 0.000 -0.207 0.624) 0.657 4.737 ( 0.000 -0.735 -0.285) 0.788 4.737 ( 0.000 -0.735 0.285) 0.788 4.930 ( 0.000 0.245 -0.451) 0.514 4.930 ( 0.000 0.245 0.451) 0.514 4.951 ( 0.000 0.551 -0.650) 0.852 4.951 ( 0.000 0.551 0.650) 0.852 5.051 ( 0.000 1.111 -0.355) 1.167 5.051 ( 0.000 1.111 0.355) 1.167 5.308 ( 0.000 0.731 -1.748) 1.895 5.308 ( 0.000 0.731 1.748) 1.895 5.369 ( 0.000 -0.218 -2.359) 2.369 5.369 ( 0.000 -0.218 2.359) 2.369======================= Grid point 125 (46/48) =======================q-point: ( 0.33 0.36 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.704 ( -0.192 2.175 -1.440) 2.615 0.704 ( -0.192 2.175 1.440) 2.615 0.757 ( 1.119 0.666 -1.383) 1.899 0.757 ( 1.119 0.666 1.383) 1.899 0.811 ( -0.170 0.403 -0.044) 0.439 0.811 ( -0.170 0.403 0.044) 0.439 0.874 ( -0.180 -0.822 -1.524) 1.741 0.874 ( -0.180 -0.822 1.524) 1.741 0.972 ( -0.991 1.228 -4.138) 4.428 0.972 ( -0.991 1.228 4.138) 4.428 1.030 ( 0.606 -0.909 -2.124) 2.389 1.030 ( 0.606 -0.909 2.124) 2.389 1.111 ( 0.108 -1.430 -1.465) 2.050 1.111 ( 0.108 -1.430 1.465) 2.050 1.164 ( 1.566 -0.701 -3.327) 3.743 1.164 ( 1.566 -0.701 3.327) 3.743 1.262 ( 0.374 -2.689 -1.381) 3.046 1.262 ( 0.374 -2.689 1.381) 3.046 1.357 ( -1.927 -1.112 -2.279) 3.185 1.357 ( -1.927 -1.112 2.279) 3.185 1.420 ( 0.344 -1.426 -1.113) 1.841 1.420 ( 0.344 -1.426 1.113) 1.841 1.573 ( -0.458 -0.516 -0.909) 1.142 1.573 ( -0.458 -0.516 0.909) 1.142 1.652 ( 1.843 -2.127 -2.480) 3.751 1.652 ( 1.843 -2.127 2.480) 3.751 1.695 ( -0.577 -0.349 -0.939) 1.156 1.695 ( -0.577 -0.349 0.939) 1.156 1.725 ( 0.192 -0.364 -2.069) 2.109 1.725 ( 0.192 -0.364 2.069) 2.109 1.968 ( -1.555 0.180 -1.768) 2.362 1.968 ( -1.555 0.180 1.768) 2.362 2.411 ( 0.106 0.262 -3.748) 3.758 2.411 ( 0.106 0.262 3.748) 3.759 2.437 ( 0.029 0.546 -3.497) 3.540 2.437 ( 0.029 0.546 3.497) 3.540 3.248 ( -0.068 -0.815 -1.560) 1.761 3.248 ( -0.068 -0.815 1.560) 1.761 3.266 ( -0.036 -0.364 -1.446) 1.492 3.266 ( -0.036 -0.364 1.446) 1.492 3.571 ( 3.782 0.365 -0.587) 3.845 3.571 ( 3.782 0.365 0.587) 3.845 3.663 ( -4.576 0.134 -0.580) 4.615 3.663 ( -4.576 0.134 0.580) 4.615 3.838 ( 2.498 0.066 -0.517) 2.551 3.838 ( 2.498 0.066 0.517) 2.551 3.890 ( -1.356 -0.107 -0.507) 1.452 3.890 ( -1.356 -0.107 0.507) 1.452 4.737 ( 0.017 -0.782 -0.164) 0.800 4.737 ( 0.017 -0.782 0.164) 0.800 4.918 ( -0.436 0.285 -0.387) 0.649 4.918 ( -0.436 0.285 0.387) 0.649 4.979 ( 1.804 0.852 -0.421) 2.039 4.979 ( 1.804 0.852 0.421) 2.039 5.031 ( -1.601 0.794 -0.335) 1.818 5.031 ( -1.601 0.794 0.335) 1.818 5.317 ( 0.550 0.821 -2.042) 2.269 5.317 ( 0.550 0.821 2.042) 2.269 5.364 ( -0.340 -0.284 -2.052) 2.099 5.364 ( -0.340 -0.284 2.052) 2.099======================= Grid point 129 (47/48) =======================q-point: ( 0.00 0.45 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( 0.000 0.721 -1.928) 2.059 0.756 ( 0.000 0.721 1.928) 2.059 0.768 ( 0.000 2.187 -2.459) 3.291 0.768 ( 0.000 2.187 2.459) 3.291 0.807 ( 0.000 -0.004 -0.793) 0.793 0.807 ( 0.000 -0.004 0.793) 0.793 0.866 ( 0.000 -0.628 -3.212) 3.273 0.866 ( 0.000 -0.628 3.212) 3.273 0.955 ( 0.000 -2.311 -2.690) 3.546 0.955 ( 0.000 -2.311 2.690) 3.546 1.032 ( 0.000 0.730 -4.365) 4.426 1.032 ( 0.000 0.730 4.365) 4.426 1.077 ( 0.000 -0.739 -1.192) 1.403 1.077 ( 0.000 -0.739 1.192) 1.403 1.131 ( 0.000 -0.124 -2.089) 2.092 1.131 ( 0.000 -0.124 2.089) 2.092 1.233 ( 0.000 -0.785 -0.894) 1.190 1.233 ( 0.000 -0.785 0.894) 1.190 1.362 ( 0.000 -0.715 -1.854) 1.988 1.362 ( 0.000 -0.715 1.854) 1.988 1.401 ( 0.000 0.004 -0.271) 0.271 1.401 ( 0.000 0.004 0.271) 0.271 1.575 ( 0.000 -0.577 -2.588) 2.652 1.575 ( 0.000 -0.577 2.588) 2.652 1.587 ( 0.000 -0.865 -4.100) 4.190 1.587 ( 0.000 -0.865 4.100) 4.190 1.707 ( 0.000 -0.060 -1.597) 1.598 1.707 ( 0.000 -0.060 1.597) 1.599 1.710 ( 0.000 -0.032 -0.886) 0.887 1.710 ( 0.000 -0.032 0.887) 0.887 1.993 ( 0.000 -0.025 -3.485) 3.485 1.993 ( 0.000 -0.025 3.485) 3.485 2.418 ( 0.000 0.253 -6.710) 6.714 2.418 ( 0.000 0.253 6.710) 6.714 2.443 ( 0.000 0.222 -5.532) 5.537 2.443 ( 0.000 0.222 5.532) 5.537 3.247 ( 0.000 -0.060 -2.972) 2.973 3.247 ( 0.000 -0.060 2.972) 2.973 3.252 ( 0.000 -0.380 -2.796) 2.821 3.252 ( 0.000 -0.380 2.796) 2.821 3.534 ( 0.000 0.181 -0.656) 0.681 3.534 ( 0.000 0.181 0.656) 0.681 3.729 ( 0.000 -0.058 -0.503) 0.506 3.729 ( 0.000 -0.058 0.503) 0.506 3.797 ( 0.000 0.150 -1.620) 1.627 3.797 ( 0.000 0.150 1.620) 1.627 3.904 ( 0.000 -0.032 -0.424) 0.426 3.904 ( 0.000 -0.032 0.424) 0.426 4.726 ( 0.000 -0.284 -0.430) 0.515 4.726 ( 0.000 -0.284 0.430) 0.515 4.934 ( 0.000 0.095 -0.471) 0.480 4.934 ( 0.000 0.095 0.471) 0.480 4.958 ( 0.000 0.204 -0.484) 0.525 4.958 ( 0.000 0.204 0.484) 0.525 5.066 ( 0.000 0.405 -0.149) 0.431 5.066 ( 0.000 0.405 0.149) 0.431 5.320 ( 0.000 0.360 -1.389) 1.435 5.320 ( 0.000 0.360 1.389) 1.435 5.365 ( 0.000 -0.167 -2.736) 2.742 5.365 ( 0.000 -0.167 2.736) 2.742======================= Grid point 131 (48/48) =======================q-point: ( 0.33 0.45 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( -0.387 1.685 -1.579) 2.342 0.746 ( -0.387 1.685 1.579) 2.342 0.775 ( 0.206 0.786 -1.815) 1.989 0.775 ( 0.206 0.786 1.815) 1.989 0.815 ( 0.624 -0.015 -0.948) 1.135 0.815 ( 0.624 -0.015 0.948) 1.135 0.851 ( -0.884 -1.034 -1.103) 1.751 0.851 ( -0.884 -1.034 1.103) 1.751 0.972 ( 0.775 -0.898 -3.401) 3.601 0.972 ( 0.775 -0.898 3.401) 3.601 1.014 ( -0.630 -0.158 -1.818) 1.931 1.014 ( -0.630 -0.158 1.818) 1.931 1.093 ( 0.502 -0.481 -1.217) 1.402 1.093 ( 0.502 -0.481 1.217) 1.402 1.158 ( 1.878 -0.244 -2.398) 3.056 1.158 ( 1.878 -0.244 2.398) 3.056 1.225 ( -0.499 -0.752 -0.543) 1.054 1.225 ( -0.499 -0.752 0.544) 1.054 1.340 ( -1.425 -0.545 -1.636) 2.237 1.340 ( -1.425 -0.545 1.636) 2.237 1.408 ( 0.373 -0.022 -0.255) 0.453 1.408 ( 0.373 -0.022 0.255) 0.453 1.558 ( -0.567 -0.699 -0.731) 1.160 1.558 ( -0.567 -0.699 0.731) 1.160 1.619 ( 1.472 -0.990 -1.682) 2.445 1.619 ( 1.472 -0.990 1.682) 2.445 1.697 ( -0.281 0.297 -0.990) 1.072 1.697 ( -0.281 0.297 0.991) 1.072 1.719 ( 0.221 -0.232 -1.032) 1.081 1.719 ( 0.221 -0.232 1.032) 1.081 1.970 ( -1.407 0.032 -1.891) 2.357 1.970 ( -1.407 0.032 1.891) 2.357 2.414 ( -0.151 0.111 -2.633) 2.640 2.414 ( -0.151 0.111 2.633) 2.640 2.448 ( 0.249 0.343 -2.061) 2.104 2.448 ( 0.249 0.343 2.061) 2.104 3.235 ( -0.401 -0.346 -0.371) 0.647 3.235 ( -0.401 -0.346 0.371) 0.647 3.263 ( 0.339 -0.071 -0.264) 0.436 3.263 ( 0.339 -0.071 0.264) 0.436 3.576 ( 3.630 0.121 -0.734) 3.705 3.576 ( 3.630 0.121 0.734) 3.705 3.664 ( -4.419 0.042 -0.558) 4.454 3.664 ( -4.419 0.042 0.558) 4.454 3.840 ( 2.311 0.047 -0.449) 2.355 3.840 ( 2.311 0.047 0.449) 2.355 3.889 ( -1.230 0.001 -0.261) 1.257 3.889 ( -1.230 0.001 0.261) 1.257 4.726 ( -0.020 -0.301 -0.217) 0.371 4.726 ( -0.020 -0.301 0.217) 0.371 4.923 ( -0.414 0.111 -0.202) 0.474 4.923 ( -0.414 0.111 0.202) 0.474 4.991 ( 2.277 0.311 -0.256) 2.312 4.991 ( 2.277 0.311 0.256) 2.312 5.042 ( -2.073 0.291 -0.170) 2.100 5.042 ( -2.073 0.291 0.170) 2.100 5.331 ( 0.811 0.504 -1.752) 1.995 5.331 ( 0.811 0.504 1.752) 1.995 5.358 ( -0.586 -0.304 -2.272) 2.366 5.358 ( -0.586 -0.304 2.272) 2.366=================== 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 3/11880 10.0 8.518 8.022 12.151 0.000 0.000 -0.000 3/11880 20.0 2.565 2.283 3.870 0.000 0.000 -0.000 3/11880 30.0 1.529 1.324 2.348 0.000 0.000 -0.000 3/11880 40.0 1.108 0.936 1.699 0.000 0.000 -0.000 3/11880 50.0 0.878 0.726 1.335 0.000 0.000 -0.000 3/11880 60.0 0.731 0.594 1.103 0.000 0.000 -0.000 3/11880 70.0 0.628 0.504 0.940 0.000 0.000 -0.000 3/11880 80.0 0.551 0.438 0.820 0.000 0.000 -0.000 3/11880 90.0 0.492 0.387 0.728 0.000 0.000 -0.000 3/11880 100.0 0.444 0.348 0.655 0.000 0.000 -0.000 3/11880 110.0 0.405 0.315 0.595 0.000 0.000 -0.000 3/11880 120.0 0.372 0.289 0.546 0.000 0.000 -0.000 3/11880 130.0 0.345 0.266 0.504 0.000 0.000 -0.000 3/11880 140.0 0.321 0.247 0.468 0.000 0.000 -0.000 3/11880 150.0 0.300 0.231 0.437 0.000 0.000 -0.000 3/11880 160.0 0.282 0.216 0.410 0.000 0.000 -0.000 3/11880 170.0 0.266 0.203 0.386 0.000 0.000 -0.000 3/11880 180.0 0.251 0.192 0.365 0.000 0.000 -0.000 3/11880 190.0 0.239 0.182 0.346 0.000 0.000 -0.000 3/11880 200.0 0.227 0.173 0.329 0.000 0.000 -0.000 3/11880 210.0 0.216 0.165 0.313 0.000 0.000 -0.000 3/11880 220.0 0.207 0.157 0.299 0.000 0.000 -0.000 3/11880 230.0 0.198 0.151 0.286 0.000 0.000 -0.000 3/11880 240.0 0.190 0.144 0.274 0.000 0.000 -0.000 3/11880 250.0 0.183 0.139 0.263 0.000 0.000 -0.000 3/11880 260.0 0.176 0.133 0.253 0.000 0.000 -0.000 3/11880 270.0 0.169 0.128 0.244 0.000 0.000 -0.000 3/11880 280.0 0.163 0.124 0.236 0.000 0.000 -0.000 3/11880 290.0 0.158 0.120 0.228 0.000 0.000 -0.000 3/11880 300.0 0.153 0.116 0.220 0.000 0.000 -0.000 3/11880 310.0 0.148 0.112 0.213 0.000 0.000 -0.000 3/11880 320.0 0.143 0.108 0.206 0.000 0.000 -0.000 3/11880 330.0 0.139 0.105 0.200 0.000 0.000 -0.000 3/11880 340.0 0.135 0.102 0.194 0.000 0.000 -0.000 3/11880 350.0 0.131 0.099 0.189 0.000 0.000 -0.000 3/11880 360.0 0.128 0.096 0.184 0.000 0.000 -0.000 3/11880 370.0 0.124 0.094 0.179 0.000 0.000 -0.000 3/11880 380.0 0.121 0.091 0.174 0.000 0.000 -0.000 3/11880 390.0 0.118 0.089 0.170 0.000 0.000 -0.000 3/11880 400.0 0.115 0.087 0.166 0.000 0.000 -0.000 3/11880 410.0 0.112 0.085 0.162 0.000 0.000 -0.000 3/11880 420.0 0.110 0.083 0.158 0.000 0.000 -0.000 3/11880 430.0 0.107 0.081 0.154 0.000 0.000 -0.000 3/11880 440.0 0.105 0.079 0.151 0.000 0.000 -0.000 3/11880 450.0 0.103 0.077 0.147 0.000 0.000 -0.000 3/11880 460.0 0.100 0.076 0.144 0.000 0.000 -0.000 3/11880 470.0 0.098 0.074 0.141 0.000 0.000 -0.000 3/11880 480.0 0.096 0.073 0.138 0.000 0.000 -0.000 3/11880 490.0 0.094 0.071 0.135 0.000 0.000 -0.000 3/11880 500.0 0.092 0.070 0.133 0.000 0.000 -0.000 3/11880 510.0 0.091 0.068 0.130 0.000 0.000 -0.000 3/11880 520.0 0.089 0.067 0.128 0.000 0.000 -0.000 3/11880 530.0 0.087 0.066 0.125 0.000 0.000 -0.000 3/11880 540.0 0.086 0.065 0.123 0.000 0.000 -0.000 3/11880 550.0 0.084 0.063 0.121 0.000 0.000 -0.000 3/11880 560.0 0.083 0.062 0.119 0.000 0.000 -0.000 3/11880 570.0 0.081 0.061 0.117 0.000 0.000 -0.000 3/11880 580.0 0.080 0.060 0.115 0.000 0.000 -0.000 3/11880 590.0 0.079 0.059 0.113 0.000 0.000 -0.000 3/11880 600.0 0.077 0.058 0.111 0.000 0.000 -0.000 3/11880 610.0 0.076 0.057 0.109 0.000 0.000 -0.000 3/11880 620.0 0.075 0.056 0.107 0.000 0.000 -0.000 3/11880 630.0 0.074 0.055 0.106 0.000 0.000 -0.000 3/11880 640.0 0.072 0.054 0.104 0.000 0.000 -0.000 3/11880 650.0 0.071 0.054 0.102 0.000 0.000 -0.000 3/11880 660.0 0.070 0.053 0.101 0.000 0.000 -0.000 3/11880 670.0 0.069 0.052 0.099 0.000 0.000 -0.000 3/11880 680.0 0.068 0.051 0.098 0.000 0.000 -0.000 3/11880 690.0 0.067 0.051 0.097 0.000 0.000 -0.000 3/11880 700.0 0.066 0.050 0.095 0.000 0.000 -0.000 3/11880 710.0 0.065 0.049 0.094 0.000 0.000 -0.000 3/11880 720.0 0.064 0.048 0.093 0.000 0.000 -0.000 3/11880 730.0 0.064 0.048 0.091 0.000 0.000 -0.000 3/11880 740.0 0.063 0.047 0.090 0.000 0.000 -0.000 3/11880 750.0 0.062 0.047 0.089 0.000 0.000 -0.000 3/11880 760.0 0.061 0.046 0.088 0.000 0.000 -0.000 3/11880 770.0 0.060 0.045 0.087 0.000 0.000 -0.000 3/11880 780.0 0.060 0.045 0.085 0.000 0.000 -0.000 3/11880 790.0 0.059 0.044 0.084 0.000 0.000 -0.000 3/11880 800.0 0.058 0.044 0.083 0.000 0.000 -0.000 3/11880 810.0 0.057 0.043 0.082 0.000 0.000 -0.000 3/11880 820.0 0.057 0.043 0.081 0.000 0.000 -0.000 3/11880 830.0 0.056 0.042 0.080 0.000 0.000 -0.000 3/11880 840.0 0.055 0.042 0.079 0.000 0.000 -0.000 3/11880 850.0 0.055 0.041 0.079 0.000 0.000 -0.000 3/11880 860.0 0.054 0.041 0.078 0.000 0.000 -0.000 3/11880 870.0 0.053 0.040 0.077 0.000 0.000 -0.000 3/11880 880.0 0.053 0.040 0.076 0.000 0.000 -0.000 3/11880 890.0 0.052 0.039 0.075 0.000 0.000 -0.000 3/11880 900.0 0.052 0.039 0.074 0.000 0.000 -0.000 3/11880 910.0 0.051 0.038 0.073 0.000 0.000 -0.000 3/11880 920.0 0.051 0.038 0.073 0.000 0.000 -0.000 3/11880 930.0 0.050 0.038 0.072 0.000 0.000 -0.000 3/11880 940.0 0.050 0.037 0.071 0.000 0.000 -0.000 3/11880 950.0 0.049 0.037 0.070 0.000 0.000 -0.000 3/11880 960.0 0.049 0.036 0.070 0.000 0.000 -0.000 3/11880 970.0 0.048 0.036 0.069 0.000 0.000 -0.000 3/11880 980.0 0.048 0.036 0.068 0.000 0.000 -0.000 3/11880 990.0 0.047 0.035 0.067 0.000 0.000 -0.000 3/11880 1000.0 0.047 0.035 0.067 0.000 0.000 -0.000 3/11880Thermal conductivity related properties were written into "kappa-m3116.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:57:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|