# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/389931e7-aea0-4b20-a552-e9e1e05ab1f8/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 SmBi2ClO4 / P4/mmm (123) / materials id 546152](https://mdr.nims.go.jp/datasets/2fa26684-3882-42af-8ddd-ee305e166f98) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:44:49]-------------------------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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.886041590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.886041590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.887792950000000Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84011048397126 15.999 2 O 0.00000000000000 0.50000000000000 0.84011048397126 15.999 3 O 0.00000000000000 0.50000000000000 0.15988951602874 15.999 4 O 0.50000000000000 0.00000000000000 0.15988951602874 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.28453660778099 208.980 6 Bi 0.50000000000000 0.50000000000000 0.71546339221901 208.980 *7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.886041590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.886041590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.887792950000000Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84011048397126 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.84011048397126 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.15988951602874 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.15988951602874 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.28453660778099 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.71546339221901 208.980 > 6 *7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.658124770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.658124770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.775585899999999Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.42005524198563 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42005524198563 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42005524198563 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42005524198563 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42005524198563 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42005524198563 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42005524198563 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42005524198563 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42005524198563 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92005524198563 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92005524198563 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92005524198563 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92005524198563 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92005524198563 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92005524198563 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92005524198563 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92005524198563 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92005524198563 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42005524198563 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.42005524198563 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.42005524198563 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.42005524198563 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.42005524198563 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.42005524198563 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.42005524198563 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.42005524198563 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.42005524198563 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.92005524198563 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.92005524198563 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.92005524198563 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.92005524198563 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.92005524198563 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.92005524198563 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.92005524198563 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.92005524198563 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.92005524198563 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07994475801437 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07994475801437 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07994475801437 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07994475801437 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07994475801437 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07994475801437 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07994475801437 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07994475801437 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07994475801437 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57994475801437 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57994475801437 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57994475801437 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57994475801437 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57994475801437 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57994475801437 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57994475801437 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57994475801437 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57994475801437 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07994475801437 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07994475801437 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07994475801437 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07994475801437 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07994475801437 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07994475801437 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07994475801437 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07994475801437 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07994475801437 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57994475801437 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57994475801437 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57994475801437 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57994475801437 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57994475801437 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57994475801437 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57994475801437 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57994475801437 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57994475801437 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.14226830389049 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.14226830389049 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.14226830389049 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.14226830389049 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.14226830389049 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.14226830389049 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.14226830389049 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.14226830389049 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.14226830389049 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.64226830389049 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.64226830389049 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.64226830389049 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.64226830389049 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.64226830389049 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.64226830389049 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.64226830389049 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.64226830389049 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.64226830389049 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.35773169610951 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.35773169610951 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.35773169610951 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.35773169610951 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.35773169610951 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.35773169610951 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.35773169610951 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.35773169610951 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.35773169610951 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.85773169610951 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.85773169610951 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.85773169610951 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.85773169610951 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.85773169610951 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.85773169610951 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.85773169610951 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.85773169610951 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.85773169610951 208.980 > 6 *109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 7 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 7 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 7 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 7 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 7 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 7 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 7 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 7 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 7 118 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 7 119 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 7 120 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 7 121 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 7 122 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 7 123 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 7 124 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 7 125 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 7 126 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1766345 0.0000000 0.0000000 0.0000000 6.1766345 0.0000000 0.0000000 0.0000000 5.5673872-------------------------- Born effective charges -------------------------- 1 O -2.1521792 0.0000000 0.0000000 0.0000000 -3.8339054 0.0000000 0.0000000 0.0000000 -2.1867959 2 O -3.8339054 0.0000000 0.0000000 0.0000000 -2.1521792 0.0000000 0.0000000 0.0000000 -2.1867959 3 O -3.8339054 0.0000000 0.0000000 0.0000000 -2.1521792 0.0000000 0.0000000 0.0000000 -2.1867959 4 O -2.1521792 0.0000000 0.0000000 0.0000000 -3.8339054 0.0000000 0.0000000 0.0000000 -2.1867959 5 Bi 5.1034315 0.0000000 0.0000000 0.0000000 5.1034315 0.0000000 0.0000000 0.0000000 2.5292778 6 Bi 5.1034315 0.0000000 0.0000000 0.0000000 5.1034315 0.0000000 0.0000000 0.0000000 2.5292778 7 Sm 3.7633205 0.0000000 0.0000000 0.0000000 3.7633205 0.0000000 0.0000000 0.0000000 5.4111867 8 Cl -1.9980143 0.0000000 0.0000000 0.0000000 -1.9980143 0.0000000 0.0000000 0.0000000 -1.7225587----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.366Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.374--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 10:44:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:44:54]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.886041590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.886041590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.887792950000000Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84011048397126 15.999 2 O 0.00000000000000 0.50000000000000 0.84011048397126 15.999 3 O 0.00000000000000 0.50000000000000 0.15988951602874 15.999 4 O 0.50000000000000 0.00000000000000 0.15988951602874 15.999 5 Bi 0.50000000000000 0.50000000000000 0.28453660778099 208.980 6 Bi 0.50000000000000 0.50000000000000 0.71546339221901 208.980 7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 11.658124770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.658124770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.775585899999999Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42005524198563 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42005524198563 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42005524198563 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42005524198563 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42005524198563 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42005524198563 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42005524198563 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42005524198563 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42005524198563 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92005524198563 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92005524198563 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92005524198563 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92005524198563 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92005524198563 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92005524198563 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92005524198563 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92005524198563 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92005524198563 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42005524198563 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42005524198563 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42005524198563 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42005524198563 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42005524198563 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42005524198563 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42005524198563 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42005524198563 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42005524198563 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92005524198563 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92005524198563 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92005524198563 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92005524198563 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92005524198563 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92005524198563 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92005524198563 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92005524198563 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92005524198563 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07994475801437 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07994475801437 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07994475801437 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07994475801437 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07994475801437 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07994475801437 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07994475801437 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07994475801437 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07994475801437 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57994475801437 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57994475801437 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57994475801437 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57994475801437 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57994475801437 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57994475801437 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57994475801437 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57994475801437 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57994475801437 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07994475801437 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07994475801437 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07994475801437 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07994475801437 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07994475801437 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07994475801437 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07994475801437 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07994475801437 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07994475801437 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57994475801437 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57994475801437 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57994475801437 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57994475801437 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57994475801437 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57994475801437 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57994475801437 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57994475801437 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57994475801437 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.14226830389049 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.14226830389049 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.14226830389049 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.14226830389049 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.14226830389049 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.14226830389049 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.14226830389049 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.14226830389049 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.14226830389049 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.64226830389049 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.64226830389049 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.64226830389049 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.64226830389049 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.64226830389049 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.64226830389049 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.64226830389049 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.64226830389049 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.64226830389049 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35773169610951 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35773169610951 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35773169610951 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35773169610951 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35773169610951 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35773169610951 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35773169610951 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35773169610951 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35773169610951 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85773169610951 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85773169610951 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85773169610951 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85773169610951 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85773169610951 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85773169610951 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85773169610951 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85773169610951 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85773169610951 208.980 > 91 109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 109 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 109 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 109 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 109 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 109 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 109 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 109 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 109 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 109 118 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 109 119 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 109 120 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 109 121 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 109 122 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 109 123 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 109 124 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 109 125 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 109 126 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1766345 0.0000000 0.0000000 0.0000000 6.1766345 0.0000000 0.0000000 0.0000000 5.5673872-------------------------- Born effective charges -------------------------- 1 O -2.1521792 0.0000000 0.0000000 0.0000000 -3.8339054 0.0000000 0.0000000 0.0000000 -2.1867959 2 O -3.8339054 0.0000000 0.0000000 0.0000000 -2.1521792 0.0000000 0.0000000 0.0000000 -2.1867959 3 O -3.8339054 0.0000000 0.0000000 0.0000000 -2.1521792 0.0000000 0.0000000 0.0000000 -2.1867959 4 O -2.1521792 0.0000000 0.0000000 0.0000000 -3.8339054 0.0000000 0.0000000 0.0000000 -2.1867959 5 Bi 5.1034315 0.0000000 0.0000000 0.0000000 5.1034315 0.0000000 0.0000000 0.0000000 2.5292778 6 Bi 5.1034315 0.0000000 0.0000000 0.0000000 5.1034315 0.0000000 0.0000000 0.0000000 2.5292778 7 Sm 3.7633205 0.0000000 0.0000000 0.0000000 3.7633205 0.0000000 0.0000000 0.0000000 5.4111867 8 Cl -1.9980143 0.0000000 0.0000000 0.0000000 -1.9980143 0.0000000 0.0000000 0.0000000 -1.7225587----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 109, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 127, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 10:45:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:45:04]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.886041590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.886041590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.887792950000000Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84011048397126 15.999 2 O 0.00000000000000 0.50000000000000 0.84011048397126 15.999 3 O 0.00000000000000 0.50000000000000 0.15988951602874 15.999 4 O 0.50000000000000 0.00000000000000 0.15988951602874 15.999 5 Bi 0.50000000000000 0.50000000000000 0.28453660778099 208.980 6 Bi 0.50000000000000 0.50000000000000 0.71546339221901 208.980 7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 11.658124770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.658124770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.775585899999999Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42005524198563 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42005524198563 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42005524198563 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42005524198563 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42005524198563 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42005524198563 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42005524198563 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42005524198563 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42005524198563 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92005524198563 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92005524198563 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92005524198563 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92005524198563 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92005524198563 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92005524198563 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92005524198563 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92005524198563 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92005524198563 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42005524198563 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42005524198563 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42005524198563 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42005524198563 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42005524198563 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42005524198563 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42005524198563 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42005524198563 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42005524198563 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92005524198563 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92005524198563 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92005524198563 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92005524198563 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92005524198563 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92005524198563 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92005524198563 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92005524198563 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92005524198563 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07994475801437 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07994475801437 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07994475801437 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07994475801437 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07994475801437 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07994475801437 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07994475801437 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07994475801437 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07994475801437 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57994475801437 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57994475801437 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57994475801437 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57994475801437 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57994475801437 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57994475801437 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57994475801437 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57994475801437 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57994475801437 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07994475801437 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07994475801437 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07994475801437 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07994475801437 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07994475801437 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07994475801437 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07994475801437 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07994475801437 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07994475801437 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57994475801437 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57994475801437 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57994475801437 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57994475801437 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57994475801437 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57994475801437 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57994475801437 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57994475801437 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57994475801437 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.14226830389049 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.14226830389049 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.14226830389049 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.14226830389049 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.14226830389049 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.14226830389049 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.14226830389049 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.14226830389049 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.14226830389049 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.64226830389049 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.64226830389049 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.64226830389049 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.64226830389049 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.64226830389049 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.64226830389049 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.64226830389049 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.64226830389049 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.64226830389049 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35773169610951 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35773169610951 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35773169610951 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35773169610951 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35773169610951 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35773169610951 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35773169610951 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35773169610951 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35773169610951 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85773169610951 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85773169610951 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85773169610951 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85773169610951 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85773169610951 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85773169610951 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85773169610951 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85773169610951 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85773169610951 208.980 > 91 109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 109 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 109 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 109 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 109 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 109 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 109 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 109 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 109 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 109 118 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 109 119 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 109 120 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 109 121 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 109 122 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 109 123 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 109 124 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 109 125 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 109 126 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1766345 0.0000000 0.0000000 0.0000000 6.1766345 0.0000000 0.0000000 0.0000000 5.5673872-------------------------- Born effective charges -------------------------- 1 O -2.1521792 0.0000000 0.0000000 0.0000000 -3.8339054 0.0000000 0.0000000 0.0000000 -2.1867959 2 O -3.8339054 0.0000000 0.0000000 0.0000000 -2.1521792 0.0000000 0.0000000 0.0000000 -2.1867959 3 O -3.8339054 0.0000000 0.0000000 0.0000000 -2.1521792 0.0000000 0.0000000 0.0000000 -2.1867959 4 O -2.1521792 0.0000000 0.0000000 0.0000000 -3.8339054 0.0000000 0.0000000 0.0000000 -2.1867959 5 Bi 5.1034315 0.0000000 0.0000000 0.0000000 5.1034315 0.0000000 0.0000000 0.0000000 2.5292778 6 Bi 5.1034315 0.0000000 0.0000000 0.0000000 5.1034315 0.0000000 0.0000000 0.0000000 2.5292778 7 Sm 3.7633205 0.0000000 0.0000000 0.0000000 3.7633205 0.0000000 0.0000000 0.0000000 5.4111867 8 Cl -1.9980143 0.0000000 0.0000000 0.0000000 -1.9980143 0.0000000 0.0000000 0.0000000 -1.7225587----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 13 13 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: 0.81, Number of G-points: 299, Lambda: 0.21Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/112) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 112Calculating 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 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.616 ( 0.000 0.000 0.000) 0.000 12.597 ( 0.000 0.000 0.000) 0.000 12.603 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 13.789 ( 0.000 0.000 0.000) 0.000 13.789 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/112) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.259 ( 16.106 0.000 0.000) 16.106 0.602 ( 29.067 0.000 0.000) 29.067 0.900 ( 44.377 0.000 0.000) 44.377 1.735 ( 2.902 0.000 0.000) 2.902 1.864 ( 14.847 0.000 0.000) 14.847 2.593 ( 2.619 0.000 0.000) 2.619 3.263 ( -0.560 0.000 0.000) 0.560 3.281 ( -0.659 0.000 0.000) 0.659 3.292 ( 0.335 0.000 0.000) 0.335 3.459 ( 1.629 0.000 0.000) 1.629 3.754 ( 11.070 0.000 0.000) 11.070 5.873 ( -10.469 0.000 0.000) 10.469 8.771 ( 12.088 0.000 0.000) 12.088 9.228 ( 11.738 0.000 0.000) 11.738 9.229 ( 8.692 0.000 0.000) 8.692 9.615 ( 1.865 0.000 0.000) 1.865 12.222 ( 1.346 0.000 0.000) 1.346 12.554 ( -4.083 0.000 0.000) 4.083 12.594 ( -0.558 0.000 0.000) 0.558 13.583 ( -2.464 0.000 0.000) 2.464 13.750 ( -3.905 0.000 0.000) 3.905 13.851 ( 5.983 0.000 0.000) 5.983 15.846 ( -8.890 0.000 0.000) 8.890 16.084 ( -2.002 0.000 0.000) 2.002======================= Grid point 2 (3/112) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.628 ( 20.469 0.000 0.000) 20.469 1.130 ( 23.949 0.000 0.000) 23.949 1.731 ( 38.715 0.000 0.000) 38.715 1.809 ( 4.253 0.000 0.000) 4.253 2.231 ( 20.847 0.000 0.000) 20.847 2.666 ( 4.547 0.000 0.000) 4.547 3.251 ( -0.527 0.000 0.000) 0.527 3.262 ( -1.195 0.000 0.000) 1.195 3.292 ( 0.084 0.000 0.000) 0.084 3.504 ( 2.847 0.000 0.000) 2.847 4.064 ( 19.307 0.000 0.000) 19.307 5.619 ( -13.956 0.000 0.000) 13.956 9.112 ( 21.791 0.000 0.000) 21.791 9.242 ( -8.284 0.000 0.000) 8.284 9.561 ( 21.458 0.000 0.000) 21.458 9.825 ( 18.462 0.000 0.000) 18.462 12.231 ( -1.034 0.000 0.000) 1.034 12.447 ( -6.485 0.000 0.000) 6.485 12.605 ( 2.312 0.000 0.000) 2.312 13.510 ( -4.892 0.000 0.000) 4.892 13.634 ( -7.861 0.000 0.000) 7.861 14.011 ( 9.771 0.000 0.000) 9.771 15.625 ( -12.896 0.000 0.000) 12.896 16.000 ( -6.363 0.000 0.000) 6.363======================= Grid point 3 (4/112) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 21.452 0.000 0.000) 21.452 1.542 ( 17.675 0.000 0.000) 17.675 1.893 ( 3.996 0.000 0.000) 3.996 2.379 ( 24.953 0.000 0.000) 24.953 2.637 ( 18.784 0.000 0.000) 18.784 2.765 ( 5.267 0.000 0.000) 5.267 3.235 ( -1.449 0.000 0.000) 1.449 3.246 ( 0.140 0.000 0.000) 0.140 3.324 ( 3.760 0.000 0.000) 3.760 3.581 ( 5.871 0.000 0.000) 5.871 4.477 ( 21.468 0.000 0.000) 21.468 5.362 ( -11.125 0.000 0.000) 11.125 8.980 ( -16.932 0.000 0.000) 16.932 9.605 ( 27.218 0.000 0.000) 27.218 10.055 ( 27.861 0.000 0.000) 27.861 10.223 ( 20.010 0.000 0.000) 20.010 12.177 ( -3.971 0.000 0.000) 3.971 12.305 ( -7.672 0.000 0.000) 7.672 12.686 ( 5.364 0.000 0.000) 5.364 13.391 ( -7.172 0.000 0.000) 7.172 13.439 ( -11.919 0.000 0.000) 11.919 14.217 ( 10.566 0.000 0.000) 10.566 15.353 ( -14.212 0.000 0.000) 14.212 15.843 ( -9.161 0.000 0.000) 9.161======================= Grid point 4 (5/112) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.466 ( 20.631 0.000 0.000) 20.631 1.833 ( 11.791 0.000 0.000) 11.791 1.962 ( 2.929 0.000 0.000) 2.929 2.678 ( 6.519 0.000 0.000) 6.519 2.865 ( 4.539 0.000 0.000) 4.539 2.922 ( 8.886 0.000 0.000) 8.886 3.208 ( -1.219 0.000 0.000) 1.219 3.267 ( 2.312 0.000 0.000) 2.312 3.407 ( 2.908 0.000 0.000) 2.908 3.800 ( 16.506 0.000 0.000) 16.506 4.882 ( 18.731 0.000 0.000) 18.731 5.206 ( -4.207 0.000 0.000) 4.207 8.610 ( -19.526 0.000 0.000) 19.526 10.155 ( 27.363 0.000 0.000) 27.363 10.585 ( 16.219 0.000 0.000) 16.219 10.640 ( 30.676 0.000 0.000) 30.676 12.095 ( -3.963 0.000 0.000) 3.963 12.150 ( -7.789 0.000 0.000) 7.789 12.794 ( 5.126 0.000 0.000) 5.126 13.161 ( -16.104 0.000 0.000) 16.104 13.230 ( -8.891 0.000 0.000) 8.891 14.411 ( 8.609 0.000 0.000) 8.609 15.080 ( -12.851 0.000 0.000) 12.851 15.654 ( -9.467 0.000 0.000) 9.467======================= Grid point 5 (6/112) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 16.638 0.000 0.000) 16.638 2.008 ( 1.699 0.000 0.000) 1.699 2.015 ( 6.738 0.000 0.000) 6.738 2.726 ( 0.066 0.000 0.000) 0.066 2.937 ( 2.644 0.000 0.000) 2.644 2.998 ( 0.368 0.000 0.000) 0.368 3.190 ( -0.499 0.000 0.000) 0.499 3.321 ( 2.150 0.000 0.000) 2.150 3.433 ( 0.224 0.000 0.000) 0.224 4.145 ( 15.848 0.000 0.000) 15.848 5.187 ( 1.531 0.000 0.000) 1.531 5.196 ( 12.600 0.000 0.000) 12.600 8.248 ( -15.951 0.000 0.000) 15.951 10.650 ( 21.585 0.000 0.000) 21.585 10.855 ( 10.829 0.000 0.000) 10.829 11.249 ( 30.445 0.000 0.000) 30.445 12.008 ( -6.254 0.000 0.000) 6.254 12.030 ( -2.433 0.000 0.000) 2.433 12.801 ( -20.360 0.000 0.000) 20.360 12.877 ( 3.089 0.000 0.000) 3.089 13.051 ( -8.743 0.000 0.000) 8.743 14.549 ( 5.232 0.000 0.000) 5.232 14.862 ( -8.790 0.000 0.000) 8.790 15.485 ( -7.225 0.000 0.000) 7.225======================= Grid point 6 (7/112) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( 0.548 0.000 0.000) 0.548 2.085 ( 6.772 0.000 0.000) 6.772 2.103 ( 2.202 0.000 0.000) 2.202 2.719 ( -0.403 0.000 0.000) 0.403 2.970 ( 0.730 0.000 0.000) 0.730 2.990 ( -0.460 0.000 0.000) 0.460 3.186 ( -0.008 0.000 0.000) 0.008 3.339 ( 0.015 0.000 0.000) 0.015 3.432 ( -0.128 0.000 0.000) 0.128 4.369 ( 6.027 0.000 0.000) 6.027 5.227 ( 1.505 0.000 0.000) 1.505 5.367 ( 4.427 0.000 0.000) 4.427 8.019 ( -6.247 0.000 0.000) 6.247 10.962 ( 8.707 0.000 0.000) 8.707 11.004 ( 3.959 0.000 0.000) 3.959 11.831 ( 27.936 0.000 0.000) 27.936 11.917 ( -2.538 0.000 0.000) 2.538 11.999 ( -0.754 0.000 0.000) 0.754 12.357 ( -24.346 0.000 0.000) 24.346 12.914 ( -4.126 0.000 0.000) 4.126 12.916 ( 0.924 0.000 0.000) 0.924 14.617 ( 1.700 0.000 0.000) 1.700 14.743 ( -3.057 0.000 0.000) 3.057 15.383 ( -2.741 0.000 0.000) 2.741======================= Grid point 14 (8/112) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.385 ( 12.440 12.440 0.000) 17.593 0.573 ( 13.703 13.703 0.000) 19.379 1.380 ( 32.011 32.011 0.000) 45.270 1.863 ( 7.583 7.583 0.000) 10.724 1.915 ( 9.233 9.233 0.000) 13.058 2.625 ( 3.037 3.037 0.000) 4.295 3.180 ( -4.182 -4.182 0.000) 5.914 3.259 ( -0.320 -0.320 0.000) 0.453 3.454 ( 8.159 8.159 0.000) 11.538 3.499 ( 3.064 3.064 0.000) 4.333 3.802 ( 6.422 6.422 0.000) 9.082 5.786 ( -8.341 -8.341 0.000) 11.795 8.655 ( 0.206 0.206 0.000) 0.292 8.997 ( -5.640 -5.640 0.000) 7.977 9.577 ( -2.288 -2.288 0.000) 3.235 9.652 ( 22.563 22.563 0.000) 31.909 12.336 ( 6.198 6.198 0.000) 8.766 12.529 ( -2.455 -2.455 0.000) 3.472 12.535 ( -3.751 -3.751 0.000) 5.305 13.462 ( -7.285 -7.285 0.000) 10.303 13.635 ( -7.769 -7.769 0.000) 10.987 13.984 ( 9.453 9.453 0.000) 13.369 15.773 ( -7.357 -7.357 0.000) 10.405 16.209 ( 4.699 4.699 0.000) 6.645======================= Grid point 15 (9/112) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( 19.055 8.443 0.000) 20.842 1.009 ( 24.976 -4.424 0.000) 25.365 1.950 ( 4.080 13.204 0.000) 13.820 2.007 ( 30.040 21.140 0.000) 36.733 2.249 ( 20.023 1.731 0.000) 20.097 2.708 ( 5.144 3.801 0.000) 6.397 3.116 ( -2.250 -6.388 0.000) 6.773 3.253 ( -0.211 0.228 0.000) 0.311 3.497 ( -0.710 11.044 0.000) 11.067 3.612 ( 5.656 10.895 0.000) 12.275 4.057 ( 18.456 -0.250 0.000) 18.457 5.571 ( -12.471 -4.837 0.000) 13.377 8.856 ( 18.061 -18.080 0.000) 25.556 8.978 ( 1.536 -18.716 0.000) 18.779 9.497 ( -3.366 -3.378 0.000) 4.769 10.122 ( 23.235 18.975 0.000) 29.999 12.333 ( -5.774 5.750 0.000) 8.149 12.464 ( -3.908 1.842 0.000) 4.321 12.557 ( 5.683 -2.800 0.000) 6.335 13.326 ( -7.045 -14.216 0.000) 15.866 13.462 ( -9.822 -13.234 0.000) 16.481 14.194 ( 11.565 14.276 0.000) 18.373 15.577 ( -11.790 -5.084 0.000) 12.839 16.209 ( -3.683 15.202 0.000) 15.642======================= Grid point 16 (10/112) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.107 ( 20.766 6.454 0.000) 21.746 1.470 ( 20.742 -4.469 0.000) 21.217 2.032 ( 4.098 13.065 0.000) 13.693 2.511 ( 19.054 10.874 0.000) 21.939 2.641 ( 18.295 0.450 0.000) 18.300 2.825 ( 6.686 5.240 0.000) 8.495 3.096 ( 0.495 -7.200 0.000) 7.217 3.254 ( 0.447 0.853 0.000) 0.963 3.470 ( -1.606 8.722 0.000) 8.868 3.738 ( 8.090 14.623 0.000) 16.711 4.467 ( 21.638 -0.820 0.000) 21.653 5.332 ( -10.749 -3.050 0.000) 11.173 8.910 ( -10.615 -8.838 0.000) 13.813 9.304 ( 25.923 -25.895 0.000) 36.641 9.566 ( 11.953 -25.799 0.000) 28.433 10.550 ( 19.722 11.786 0.000) 22.975 12.196 ( -7.195 -1.655 0.000) 7.383 12.377 ( -4.874 7.198 0.000) 8.693 12.678 ( 5.584 0.503 0.000) 5.606 13.170 ( -8.765 -17.832 0.000) 19.870 13.241 ( -12.600 -16.507 0.000) 20.767 14.429 ( 11.758 17.666 0.000) 21.221 15.329 ( -12.768 -2.408 0.000) 12.993 16.093 ( -7.460 20.335 0.000) 21.660======================= Grid point 17 (11/112) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( 20.265 5.501 0.000) 20.998 1.816 ( 14.162 -0.654 0.000) 14.177 2.108 ( 3.515 13.580 0.000) 14.027 2.738 ( 5.529 5.268 0.000) 7.637 2.921 ( 8.959 0.084 0.000) 8.960 2.949 ( 4.826 6.911 0.000) 8.429 3.129 ( 1.745 -5.391 0.000) 5.666 3.279 ( 2.260 1.186 0.000) 2.552 3.449 ( -0.398 4.018 0.000) 4.038 3.961 ( 14.374 14.341 0.000) 20.305 4.876 ( 18.958 -0.442 0.000) 18.963 5.177 ( -4.386 -2.934 0.000) 5.277 8.611 ( -17.593 -0.388 0.000) 17.597 9.842 ( 27.587 -28.592 0.000) 39.731 9.905 ( 20.245 -40.864 0.000) 45.604 10.899 ( 15.525 0.605 0.000) 15.536 12.067 ( -5.461 -5.925 0.000) 8.058 12.274 ( -5.323 11.189 0.000) 12.391 12.733 ( -2.234 -7.382 0.000) 7.712 12.966 ( -14.957 -16.179 0.000) 22.033 13.004 ( -6.010 -15.430 0.000) 16.559 14.643 ( 9.521 19.971 0.000) 22.125 15.091 ( -10.834 1.183 0.000) 10.899 15.934 ( -8.097 23.325 0.000) 24.690======================= Grid point 18 (12/112) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.889 ( 16.548 5.360 0.000) 17.394 2.033 ( 7.896 2.256 0.000) 8.212 2.169 ( 2.492 14.625 0.000) 14.835 2.798 ( 1.421 6.360 0.000) 6.517 3.000 ( 0.398 0.421 0.000) 0.579 3.015 ( 2.164 6.873 0.000) 7.205 3.141 ( -0.150 -3.792 0.000) 3.795 3.329 ( 1.913 0.753 0.000) 2.056 3.447 ( -0.037 1.579 0.000) 1.579 4.256 ( 13.714 10.486 0.000) 17.263 5.154 ( 1.352 -3.365 0.000) 3.627 5.194 ( 12.772 -0.084 0.000) 12.772 8.275 ( -15.074 2.447 0.000) 15.271 10.306 ( 18.919 -42.281 0.000) 46.321 10.360 ( 23.693 -27.171 0.000) 36.050 11.160 ( 10.619 -16.813 0.000) 19.886 11.991 ( -2.021 -8.377 0.000) 8.617 12.175 ( -4.425 9.952 0.000) 10.892 12.551 ( -13.828 -26.790 0.000) 30.149 12.666 ( -14.651 -7.788 0.000) 16.592 12.973 ( 0.949 -5.410 0.000) 5.493 14.797 ( 5.849 21.482 0.000) 22.264 14.914 ( -6.822 5.202 0.000) 8.579 15.790 ( -6.137 25.358 0.000) 26.090======================= Grid point 19 (13/112) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.135 ( 2.499 3.460 0.000) 4.268 2.136 ( 7.630 7.263 0.000) 10.534 2.199 ( 0.135 13.996 0.000) 13.997 2.812 ( 0.237 8.600 0.000) 8.603 2.989 ( -0.663 0.091 0.000) 0.669 3.039 ( 0.452 6.624 0.000) 6.640 3.139 ( 0.027 -4.304 0.000) 4.304 3.344 ( -0.020 0.505 0.000) 0.506 3.445 ( -0.087 1.373 0.000) 1.376 4.453 ( 5.375 8.139 0.000) 9.753 5.191 ( 1.462 -3.586 0.000) 3.873 5.368 ( 4.493 0.128 0.000) 4.495 8.058 ( -5.953 3.607 0.000) 6.960 10.594 ( 8.506 -34.401 0.000) 35.437 10.721 ( 10.710 -22.409 0.000) 24.837 11.308 ( 4.006 -39.996 0.000) 40.196 11.996 ( 2.298 -4.952 0.000) 5.460 12.112 ( -1.632 -1.688 0.000) 2.348 12.282 ( -10.672 -42.341 0.000) 43.666 12.433 ( -7.253 13.676 0.000) 15.480 12.991 ( 0.541 -4.326 0.000) 4.360 14.825 ( -2.226 7.936 0.000) 8.242 14.874 ( 1.924 22.259 0.000) 22.342 15.704 ( -2.291 26.532 0.000) 26.631======================= Grid point 28 (14/112) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( 15.737 15.737 0.000) 22.256 1.104 ( 13.688 13.688 0.000) 19.358 2.260 ( 11.908 11.908 0.000) 16.840 2.316 ( 9.851 9.851 0.000) 13.931 2.426 ( 19.649 19.649 0.000) 27.787 2.801 ( 5.449 5.449 0.000) 7.706 3.020 ( -3.269 -3.269 0.000) 4.623 3.261 ( 0.630 0.630 0.000) 0.891 3.652 ( 4.083 4.083 0.000) 5.774 3.893 ( 13.390 13.390 0.000) 18.936 4.116 ( 9.750 9.750 0.000) 13.788 5.432 ( -8.905 -8.905 0.000) 12.594 8.643 ( -1.367 -1.367 0.000) 1.933 8.675 ( -10.339 -10.339 0.000) 14.621 9.399 ( -7.142 -7.142 0.000) 10.100 10.438 ( 12.514 12.514 0.000) 17.698 12.261 ( -10.785 -10.785 0.000) 15.253 12.519 ( 3.414 3.414 0.000) 4.829 12.625 ( 6.975 6.975 0.000) 9.865 13.057 ( -12.481 -12.481 0.000) 17.651 13.174 ( -15.553 -15.553 0.000) 21.995 14.503 ( 16.203 16.203 0.000) 22.914 15.438 ( -8.366 -8.366 0.000) 11.831 16.431 ( 6.163 6.163 0.000) 8.716======================= Grid point 29 (15/112) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 18.925 13.000 0.000) 22.960 1.466 ( 20.536 5.360 0.000) 21.224 2.355 ( 3.866 18.045 0.000) 18.455 2.659 ( 17.457 1.617 0.000) 17.532 2.733 ( 10.121 10.415 0.000) 14.523 2.929 ( 7.372 4.337 0.000) 8.553 2.993 ( 1.219 -2.705 0.000) 2.967 3.279 ( 1.246 1.662 0.000) 2.077 3.658 ( -2.715 9.438 0.000) 9.821 4.091 ( 9.426 19.751 0.000) 21.885 4.465 ( 21.426 1.542 0.000) 21.482 5.242 ( -9.463 -5.959 0.000) 11.183 8.577 ( -0.665 -21.907 0.000) 21.918 8.788 ( 14.666 -22.310 0.000) 26.699 9.217 ( -10.080 -11.125 0.000) 15.012 10.629 ( 7.109 -2.245 0.000) 7.455 12.014 ( -13.108 -15.903 0.000) 20.608 12.565 ( -0.885 10.186 0.000) 10.225 12.719 ( -0.558 1.310 0.000) 1.424 12.834 ( -8.068 -13.965 0.000) 16.128 12.868 ( -13.694 -20.141 0.000) 24.356 14.816 ( 15.044 20.150 0.000) 25.146 15.270 ( -8.074 -3.060 0.000) 8.635 16.467 ( -1.735 15.105 0.000) 15.205======================= Grid point 30 (16/112) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.687 ( 19.477 11.433 0.000) 22.585 1.850 ( 17.178 4.858 0.000) 17.852 2.437 ( 4.393 17.924 0.000) 18.455 2.855 ( 4.153 5.608 0.000) 6.979 2.937 ( 9.609 2.074 0.000) 9.830 3.004 ( 2.176 -1.233 0.000) 2.501 3.113 ( 6.811 3.338 0.000) 7.585 3.312 ( 2.066 2.088 0.000) 2.937 3.582 ( -4.187 9.281 0.000) 10.181 4.301 ( 11.538 18.877 0.000) 22.124 4.877 ( 19.262 1.086 0.000) 19.292 5.092 ( -4.889 -5.513 0.000) 7.369 8.539 ( -6.800 -10.019 0.000) 12.109 9.118 ( 4.038 -34.261 0.000) 34.498 9.174 ( 23.281 -35.402 0.000) 42.371 10.720 ( 1.654 -15.454 0.000) 15.543 11.758 ( -12.789 -24.387 0.000) 27.537 12.369 ( -16.650 -12.138 0.000) 20.605 12.509 ( -15.233 -12.032 0.000) 19.411 12.749 ( -0.042 3.363 0.000) 3.363 12.814 ( 0.722 -6.710 0.000) 6.749 15.083 ( 11.555 22.594 0.000) 25.377 15.135 ( -5.261 3.541 0.000) 6.342 16.395 ( -4.825 20.587 0.000) 21.145======================= Grid point 31 (17/112) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.055 ( 16.958 10.977 0.000) 20.200 2.121 ( 9.970 6.877 0.000) 12.112 2.522 ( 3.844 19.252 0.000) 19.632 2.934 ( 3.972 5.776 0.000) 7.010 3.029 ( 0.510 3.271 0.000) 3.310 3.041 ( 1.300 -1.794 0.000) 2.216 3.196 ( 1.670 6.507 0.000) 6.718 3.350 ( 1.291 1.387 0.000) 1.895 3.515 ( -2.232 6.100 0.000) 6.495 4.523 ( 10.159 15.754 0.000) 18.745 5.056 ( 0.740 -6.450 0.000) 6.493 5.202 ( 13.017 1.114 0.000) 13.065 8.322 ( -12.213 1.358 0.000) 12.288 9.379 ( 19.672 -49.173 0.000) 52.962 9.676 ( 26.523 -39.430 0.000) 47.520 10.662 ( -8.389 -29.739 0.000) 30.900 11.493 ( -14.655 -37.443 0.000) 40.209 12.048 ( -13.732 -20.210 0.000) 24.434 12.196 ( -14.941 -10.317 0.000) 18.157 12.764 ( 0.876 13.690 0.000) 13.718 12.817 ( -0.240 -11.035 0.000) 11.038 15.063 ( -2.249 9.546 0.000) 9.808 15.266 ( 6.954 23.848 0.000) 24.842 16.300 ( -4.321 23.539 0.000) 23.932======================= Grid point 32 (18/112) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.248 ( 3.090 8.102 0.000) 8.671 2.319 ( 8.316 11.336 0.000) 14.059 2.571 ( 0.905 21.399 0.000) 21.418 3.004 ( 2.797 7.198 0.000) 7.722 3.006 ( -1.524 2.318 0.000) 2.774 3.048 ( -0.687 -1.843 0.000) 1.967 3.204 ( -0.158 8.873 0.000) 8.874 3.358 ( -0.123 0.971 0.000) 0.979 3.491 ( -0.418 3.692 0.000) 3.716 4.671 ( 4.083 13.365 0.000) 13.975 5.086 ( 1.311 -6.996 0.000) 7.117 5.378 ( 4.585 1.161 0.000) 4.730 8.137 ( -5.231 3.282 0.000) 6.175 9.805 ( 20.292 -43.708 0.000) 48.189 10.154 ( 18.037 -33.329 0.000) 37.897 10.393 ( -16.297 -48.367 0.000) 51.039 11.185 ( -13.561 -54.523 0.000) 56.184 11.867 ( -4.381 -19.824 0.000) 20.302 11.981 ( -5.679 -7.075 0.000) 9.073 12.776 ( 0.316 16.944 0.000) 16.947 12.811 ( -0.209 -13.432 0.000) 13.434 15.038 ( -0.510 12.926 0.000) 12.936 15.358 ( 2.279 24.361 0.000) 24.467 16.238 ( -1.676 24.830 0.000) 24.887======================= Grid point 42 (19/112) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( 16.837 16.837 0.000) 23.812 1.681 ( 15.352 15.352 0.000) 21.712 2.646 ( 6.860 6.860 0.000) 9.702 2.771 ( 13.552 13.552 0.000) 19.165 2.871 ( 2.838 2.838 0.000) 4.013 3.002 ( 3.656 3.656 0.000) 5.170 3.014 ( 4.890 4.890 0.000) 6.916 3.317 ( 2.088 2.088 0.000) 2.953 3.784 ( 2.362 2.362 0.000) 3.340 4.462 ( 14.710 14.710 0.000) 20.803 4.586 ( 13.345 13.345 0.000) 18.873 5.103 ( -7.637 -7.637 0.000) 10.800 8.210 ( -12.633 -12.633 0.000) 17.866 8.503 ( -5.866 -5.866 0.000) 8.296 8.992 ( -13.404 -13.404 0.000) 18.956 10.535 ( -5.942 -5.942 0.000) 8.403 11.637 ( -20.894 -20.894 0.000) 29.549 12.400 ( -23.549 -23.549 0.000) 33.304 12.548 ( -12.476 -12.476 0.000) 17.644 12.736 ( -3.297 -3.297 0.000) 4.663 12.791 ( 8.672 8.672 0.000) 12.264 15.195 ( 17.545 17.545 0.000) 24.812 15.226 ( -0.996 -0.996 0.000) 1.409 16.667 ( 5.411 5.411 0.000) 7.653======================= Grid point 43 (20/112) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.954 ( 18.235 15.135 0.000) 23.698 2.017 ( 17.068 11.794 0.000) 20.746 2.742 ( 4.799 11.045 0.000) 12.042 2.915 ( 2.453 1.234 0.000) 2.746 3.047 ( 2.206 4.934 0.000) 5.405 3.049 ( 11.610 10.553 0.000) 15.690 3.149 ( 6.626 0.531 0.000) 6.648 3.357 ( 1.769 2.299 0.000) 2.901 3.764 ( -3.446 7.475 0.000) 8.231 4.680 ( 9.713 18.883 0.000) 21.235 4.937 ( 18.180 5.222 0.000) 18.915 4.964 ( -5.605 -7.211 0.000) 9.133 8.122 ( 3.906 -26.364 0.000) 26.652 8.554 ( 10.706 -24.974 0.000) 27.172 8.680 ( -17.177 -14.774 0.000) 22.657 10.397 ( -9.058 -15.249 0.000) 17.736 11.211 ( -22.176 -28.915 0.000) 36.439 11.920 ( -23.538 -28.025 0.000) 36.598 12.287 ( -14.328 -10.697 0.000) 17.881 12.629 ( -6.454 -12.940 0.000) 14.460 12.936 ( 5.744 10.161 0.000) 11.672 15.234 ( 1.556 6.229 0.000) 6.420 15.496 ( 12.704 18.633 0.000) 22.551 16.708 ( -0.448 10.998 0.000) 11.007======================= Grid point 44 (21/112) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.305 ( 11.227 11.534 0.000) 16.096 2.306 ( 16.719 14.086 0.000) 21.862 2.842 ( 4.898 11.251 0.000) 12.271 2.954 ( 1.030 -0.618 0.000) 1.201 3.109 ( 4.013 5.550 0.000) 6.849 3.189 ( 2.391 14.071 0.000) 14.272 3.265 ( 5.271 1.148 0.000) 5.395 3.381 ( 0.557 1.689 0.000) 1.779 3.680 ( -4.407 9.062 0.000) 10.077 4.854 ( 7.544 17.117 0.000) 18.706 4.904 ( -0.536 -8.773 0.000) 8.790 5.248 ( 12.621 3.704 0.000) 13.153 8.271 ( -2.786 -9.275 0.000) 9.684 8.444 ( 7.985 -41.963 0.000) 42.716 8.904 ( 23.886 -35.845 0.000) 43.074 10.109 ( -21.358 -23.426 0.000) 31.701 10.741 ( -25.897 -36.379 0.000) 44.655 11.533 ( -14.179 -30.817 0.000) 33.922 11.991 ( -14.335 -11.179 0.000) 18.178 12.519 ( -4.248 -19.254 0.000) 19.717 13.021 ( 2.993 11.116 0.000) 11.512 15.275 ( 2.238 11.399 0.000) 11.616 15.695 ( 7.360 18.870 0.000) 20.255 16.677 ( -2.098 14.370 0.000) 14.522======================= Grid point 45 (22/112) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.452 ( 3.648 12.235 0.000) 12.767 2.574 ( 8.646 14.121 0.000) 16.557 2.914 ( 1.889 9.556 0.000) 9.741 2.960 ( -0.071 -2.583 0.000) 2.584 3.173 ( 1.768 4.999 0.000) 5.303 3.176 ( -2.009 17.794 0.000) 17.907 3.355 ( 3.142 6.214 0.000) 6.963 3.382 ( -0.231 1.370 0.000) 1.389 3.607 ( -2.430 7.739 0.000) 8.111 4.917 ( 0.971 -9.902 0.000) 9.950 4.962 ( 2.964 15.541 0.000) 15.821 5.420 ( 4.466 3.117 0.000) 5.447 8.107 ( -5.562 -9.445 0.000) 10.961 8.906 ( 29.568 -45.636 0.000) 54.377 9.452 ( 28.838 -36.103 0.000) 46.206 9.568 ( -31.124 -30.654 0.000) 43.685 10.183 ( -28.742 -44.423 0.000) 52.911 11.365 ( -3.572 -30.493 0.000) 30.702 11.780 ( -5.866 -13.078 0.000) 14.334 12.464 ( -1.343 -21.583 0.000) 21.625 13.059 ( 0.920 11.524 0.000) 11.560 15.309 ( 0.985 13.902 0.000) 13.937 15.790 ( 2.368 18.841 0.000) 18.989 16.643 ( -1.006 15.875 0.000) 15.907======================= Grid point 56 (23/112) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.272 ( 16.685 16.685 0.000) 23.596 2.292 ( 14.911 14.911 0.000) 21.088 2.896 ( 6.334 6.334 0.000) 8.957 2.952 ( 2.288 2.288 0.000) 3.235 3.130 ( 2.757 2.757 0.000) 3.899 3.176 ( 3.480 3.480 0.000) 4.922 3.311 ( 13.510 13.510 0.000) 19.106 3.396 ( 1.517 1.517 0.000) 2.145 3.847 ( 1.018 1.018 0.000) 1.440 4.820 ( -6.843 -6.843 0.000) 9.677 5.013 ( 12.609 12.609 0.000) 17.831 5.091 ( 11.407 11.407 0.000) 16.133 7.727 ( -11.132 -11.132 0.000) 15.743 8.246 ( -5.351 -5.351 0.000) 7.567 8.359 ( -17.982 -17.982 0.000) 25.431 10.134 ( -12.680 -12.680 0.000) 17.932 10.646 ( -28.151 -28.151 0.000) 39.811 11.333 ( -29.566 -29.566 0.000) 41.813 12.069 ( -12.317 -12.317 0.000) 17.419 12.316 ( -16.865 -16.865 0.000) 23.851 13.101 ( 6.428 6.428 0.000) 9.091 15.369 ( 6.997 6.997 0.000) 9.895 15.808 ( 12.823 12.823 0.000) 18.134 16.847 ( 3.638 3.638 0.000) 5.144======================= Grid point 57 (24/112) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.558 ( 10.995 13.101 0.000) 17.104 2.598 ( 15.725 15.078 0.000) 21.786 2.969 ( -0.859 1.927 0.000) 2.110 3.011 ( 4.772 7.666 0.000) 9.029 3.195 ( 3.139 3.485 0.000) 4.691 3.288 ( 8.297 1.869 0.000) 8.505 3.413 ( 0.238 1.450 0.000) 1.470 3.521 ( 6.865 17.143 0.000) 18.466 3.823 ( -2.837 4.815 0.000) 5.589 4.719 ( -2.898 -9.561 0.000) 9.991 5.179 ( 6.070 15.187 0.000) 16.355 5.344 ( 11.256 5.569 0.000) 12.559 7.698 ( 6.357 -28.129 0.000) 28.839 8.024 ( -12.958 -18.347 0.000) 22.461 8.351 ( 15.488 -18.275 0.000) 23.955 9.790 ( -24.371 -9.459 0.000) 26.143 10.081 ( -29.599 -30.355 0.000) 42.397 10.854 ( -16.297 -36.783 0.000) 40.231 11.757 ( -17.724 -12.054 0.000) 21.435 12.065 ( -7.958 -25.910 0.000) 27.105 13.195 ( 3.282 6.609 0.000) 7.379 15.494 ( 5.280 10.275 0.000) 11.552 16.005 ( 7.161 12.510 0.000) 14.414 16.878 ( 0.198 6.495 0.000) 6.498======================= Grid point 58 (25/112) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.712 ( 4.318 12.926 0.000) 13.628 2.862 ( 9.541 14.434 0.000) 17.302 2.938 ( -1.522 0.335 0.000) 1.558 3.056 ( -0.642 7.304 0.000) 7.332 3.232 ( 0.832 2.530 0.000) 2.664 3.413 ( -0.014 1.947 0.000) 1.947 3.459 ( 6.627 4.345 0.000) 7.925 3.585 ( 0.544 20.501 0.000) 20.508 3.756 ( -3.132 6.262 0.000) 7.001 4.700 ( 0.233 -11.814 0.000) 11.816 5.264 ( 2.252 14.313 0.000) 14.489 5.498 ( 4.060 4.560 0.000) 6.106 7.707 ( -4.481 -27.982 0.000) 28.338 8.092 ( 14.699 -34.619 0.000) 37.611 8.816 ( 29.852 -25.659 0.000) 39.364 9.247 ( -23.582 -4.276 0.000) 23.966 9.457 ( -33.135 -29.243 0.000) 44.194 10.681 ( -3.177 -37.850 0.000) 37.983 11.483 ( -7.895 -16.279 0.000) 18.093 11.967 ( -2.334 -28.033 0.000) 28.130 13.237 ( 0.991 6.629 0.000) 6.703 15.567 ( 1.936 11.743 0.000) 11.902 16.097 ( 2.259 12.242 0.000) 12.449 16.874 ( -0.287 7.896 0.000) 7.901======================= Grid point 70 (26/112) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.777 ( 8.267 8.267 0.000) 11.691 2.888 ( 13.625 13.625 0.000) 19.269 2.994 ( -0.300 -0.300 0.000) 0.424 3.158 ( 6.378 6.378 0.000) 9.020 3.307 ( 6.194 6.194 0.000) 8.760 3.342 ( 5.627 5.627 0.000) 7.958 3.438 ( 1.259 1.259 0.000) 1.780 3.813 ( 11.293 11.293 0.000) 15.971 3.868 ( -0.100 -0.100 0.000) 0.141 4.545 ( -7.190 -7.190 0.000) 10.168 5.427 ( 8.050 8.050 0.000) 11.385 5.459 ( 7.044 7.044 0.000) 9.961 7.325 ( -10.749 -10.749 0.000) 15.201 7.671 ( -13.789 -13.789 0.000) 19.500 8.218 ( 4.773 4.773 0.000) 6.750 9.525 ( -26.507 -26.507 0.000) 37.486 9.629 ( -11.741 -11.741 0.000) 16.604 10.169 ( -27.259 -27.259 0.000) 38.550 11.528 ( -15.065 -15.065 0.000) 21.305 11.551 ( -19.535 -19.535 0.000) 27.627 13.291 ( 3.259 3.259 0.000) 4.609 15.667 ( 6.964 6.964 0.000) 9.848 16.194 ( 6.795 6.795 0.000) 9.609 16.957 ( 1.994 1.994 0.000) 2.820======================= Grid point 71 (27/112) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.895 ( 4.193 4.793 0.000) 6.368 2.963 ( -2.430 1.359 0.000) 2.784 3.115 ( 8.747 10.251 0.000) 13.475 3.217 ( -1.182 7.887 0.000) 7.975 3.349 ( 0.704 10.011 0.000) 10.035 3.472 ( 1.796 4.777 0.000) 5.103 3.526 ( 7.519 2.424 0.000) 7.900 3.835 ( -2.304 1.663 0.000) 2.841 3.941 ( 2.086 14.943 0.000) 15.088 4.461 ( -1.401 -11.923 0.000) 12.005 5.508 ( 1.855 9.923 0.000) 10.095 5.587 ( 3.639 3.992 0.000) 5.402 7.177 ( -4.755 -22.724 0.000) 23.216 7.575 ( 1.985 -16.725 0.000) 16.842 8.498 ( 21.596 -6.162 0.000) 22.458 9.003 ( -26.394 -17.406 0.000) 31.616 9.256 ( -17.018 2.695 0.000) 17.230 9.919 ( -2.825 -37.039 0.000) 37.146 11.169 ( -10.667 -14.406 0.000) 17.925 11.397 ( -3.856 -27.850 0.000) 28.116 13.331 ( 0.958 3.184 0.000) 3.325 15.762 ( 2.447 7.688 0.000) 8.068 16.281 ( 2.111 6.551 0.000) 6.883 16.976 ( 0.312 2.947 0.000) 2.963======================= Grid point 84 (28/112) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.948 ( 1.538 1.538 0.000) 2.175 2.968 ( -0.534 -0.534 0.000) 0.755 3.260 ( 4.410 4.410 0.000) 6.236 3.306 ( 0.998 0.998 0.000) 1.411 3.548 ( 4.782 4.782 0.000) 6.762 3.563 ( 3.766 3.766 0.000) 5.326 3.604 ( 6.170 6.170 0.000) 8.726 3.828 ( -1.672 -1.672 0.000) 2.365 4.147 ( 4.779 4.779 0.000) 6.759 4.264 ( -6.012 -6.012 0.000) 8.503 5.642 ( 2.747 2.747 0.000) 3.885 5.646 ( 2.361 2.361 0.000) 3.338 6.859 ( -8.585 -8.585 0.000) 12.141 7.417 ( -1.550 -1.550 0.000) 2.192 8.532 ( 7.624 7.624 0.000) 10.781 8.728 ( -11.441 -11.441 0.000) 16.180 9.284 ( -4.865 -4.865 0.000) 6.880 9.353 ( -11.740 -11.740 0.000) 16.603 10.950 ( -8.785 -8.785 0.000) 12.424 10.970 ( -10.251 -10.251 0.000) 14.497 13.371 ( 0.916 0.916 0.000) 1.295 15.865 ( 2.662 2.662 0.000) 3.764 16.364 ( 2.019 2.019 0.000) 2.855 17.008 ( 0.643 0.643 0.000) 0.909======================= Grid point 169 (29/112) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.272 ( -0.000 0.000 13.399) 13.399 0.272 ( 0.000 0.000 13.399) 13.399 0.606 ( 0.000 0.000 30.549) 30.549 1.694 ( 0.000 0.000 -1.096) 1.096 1.694 ( 0.000 0.000 -1.096) 1.096 2.567 ( -0.000 0.000 -0.014) 0.014 2.567 ( 0.000 0.000 -0.014) 0.014 3.278 ( -0.000 0.000 -0.858) 0.858 3.278 ( 0.000 0.000 -0.858) 0.858 3.519 ( -0.000 0.000 -11.945) 11.945 4.678 ( 0.000 0.000 6.077) 6.077 6.007 ( -0.000 -0.000 0.130) 0.130 8.650 ( 0.000 0.000 0.053) 0.053 8.650 ( 0.000 0.000 0.053) 0.053 9.110 ( 0.000 0.000 -0.023) 0.023 9.110 ( 0.000 0.000 -0.023) 0.023 9.619 ( -0.000 -0.000 0.314) 0.314 12.601 ( -0.000 -0.000 -0.179) 0.179 13.610 ( 0.000 0.000 0.169) 0.169 13.610 ( 0.000 0.000 0.169) 0.169 13.788 ( -0.000 0.000 -0.091) 0.091 13.788 ( 0.000 0.000 -0.091) 0.091 15.499 ( -0.000 0.000 4.800) 4.800 15.941 ( 0.000 0.000 -0.515) 0.515======================= Grid point 170 (30/112) =======================q-point: ( 0.08 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.544 ( 5.765 0.000 19.741) 20.566 0.653 ( 26.091 0.000 4.875) 26.542 0.949 ( 37.565 0.000 4.915) 37.885 1.727 ( 3.117 0.000 -0.861) 3.234 1.878 ( 16.795 0.000 1.636) 16.874 2.594 ( 2.682 0.000 0.046) 2.682 2.885 ( 15.556 0.000 -14.009) 20.934 3.253 ( -0.760 0.000 -4.470) 4.534 3.272 ( -0.674 0.000 -0.874) 1.104 3.648 ( 10.662 0.000 -6.363) 12.417 4.003 ( -22.490 0.000 24.829) 33.501 5.886 ( -10.320 0.000 1.168) 10.385 8.772 ( 12.103 0.000 0.070) 12.104 9.228 ( 11.736 0.000 -0.026) 11.736 9.244 ( 10.234 0.000 1.467) 10.339 9.617 ( 1.674 0.000 0.237) 1.691 10.719 ( 84.086 0.000 -71.634) 110.462 12.569 ( -2.937 0.000 -0.523) 2.983 13.385 ( -18.864 0.000 26.360) 32.415 13.585 ( -2.508 0.000 0.127) 2.511 13.750 ( -3.874 0.000 -0.060) 3.875 13.847 ( 8.043 0.000 -0.509) 8.059 15.620 ( 4.827 0.000 -21.825) 22.352 15.867 ( -6.089 0.000 -1.678) 6.316======================= Grid point 171 (31/112) =======================q-point: ( 0.15 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.748 ( 15.256 0.000 10.775) 18.678 1.148 ( 22.960 0.000 1.755) 23.027 1.695 ( 35.253 0.000 -3.274) 35.405 1.806 ( 4.533 0.000 -0.340) 4.546 2.289 ( 23.379 0.000 5.497) 24.017 2.668 ( 4.678 0.000 0.237) 4.684 3.071 ( 5.079 0.000 -9.717) 10.965 3.253 ( -1.227 0.000 -0.922) 1.534 3.281 ( 2.851 0.000 -4.758) 5.547 3.664 ( -6.109 0.000 11.037) 12.615 4.038 ( 18.565 0.000 -2.186) 18.693 5.638 ( -13.692 0.000 1.792) 13.809 9.113 ( 21.809 0.000 0.104) 21.809 9.280 ( -7.779 0.000 3.662) 8.598 9.561 ( 21.466 0.000 -0.022) 21.466 9.832 ( 19.088 0.000 0.713) 19.101 11.681 ( 26.399 0.000 -32.874) 42.162 12.497 ( -4.098 0.000 -0.909) 4.198 13.014 ( -17.257 0.000 25.265) 30.596 13.511 ( -4.972 0.000 0.007) 4.972 13.634 ( -7.808 0.000 0.022) 7.808 14.052 ( 11.640 0.000 4.439) 12.458 15.574 ( -8.808 0.000 -9.642) 13.060 15.765 ( -3.905 0.000 -15.801) 16.276======================= Grid point 172 (32/112) =======================q-point: ( 0.23 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 19.945 0.000 5.739) 20.754 1.546 ( 17.160 0.000 0.385) 17.164 1.894 ( 4.233 0.000 0.173) 4.236 2.280 ( 22.464 0.000 -7.441) 23.664 2.749 ( 21.148 0.000 8.683) 22.861 2.771 ( 5.449 0.000 0.551) 5.477 3.156 ( 4.278 0.000 -6.260) 7.582 3.225 ( -1.500 0.000 -1.009) 1.808 3.329 ( 2.079 0.000 -2.124) 2.972 3.615 ( 2.137 0.000 3.447) 4.056 4.452 ( 21.807 0.000 -2.451) 21.944 5.383 ( -11.211 0.000 1.987) 11.386 9.019 ( -17.416 0.000 3.801) 17.826 9.607 ( 27.226 0.000 0.129) 27.226 10.055 ( 27.888 0.000 0.012) 27.888 10.236 ( 19.944 0.000 1.255) 19.983 12.001 ( 7.932 0.000 -11.198) 13.723 12.401 ( -6.669 0.000 3.041) 7.330 12.756 ( -6.796 0.000 7.073) 9.809 13.389 ( -7.299 0.000 -0.175) 7.301 13.440 ( -11.833 0.000 0.140) 11.834 14.284 ( 11.371 0.000 7.029) 13.368 15.344 ( -13.263 0.000 -1.161) 13.313 15.675 ( -5.452 0.000 -16.124) 17.021======================= Grid point 173 (33/112) =======================q-point: ( 0.31 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( 20.567 0.000 4.532) 21.061 1.828 ( 11.432 0.000 -0.389) 11.439 1.968 ( 3.157 0.000 0.575) 3.209 2.568 ( 7.559 0.000 -8.088) 11.070 2.874 ( 4.732 0.000 0.937) 4.824 3.027 ( 5.839 0.000 7.339) 9.378 3.196 ( -1.291 0.000 -1.148) 1.728 3.239 ( 3.772 0.000 -2.620) 4.593 3.388 ( 3.683 0.000 -1.774) 4.088 3.785 ( 14.704 0.000 -1.372) 14.768 4.864 ( 19.062 0.000 -1.771) 19.144 5.225 ( -4.270 0.000 1.742) 4.612 8.626 ( -21.335 0.000 1.561) 21.392 10.156 ( 27.367 0.000 0.138) 27.367 10.593 ( 15.874 0.000 0.740) 15.891 10.641 ( 30.722 0.000 0.084) 30.722 12.059 ( -0.286 0.000 -1.909) 1.931 12.219 ( -10.392 0.000 5.403) 11.713 12.753 ( 4.062 0.000 -4.283) 5.903 13.163 ( -16.031 0.000 0.195) 16.032 13.227 ( -9.022 0.000 -0.324) 9.028 14.485 ( 8.633 0.000 7.690) 11.561 15.079 ( -12.861 0.000 -0.084) 12.862 15.555 ( -6.352 0.000 -10.039) 11.880======================= Grid point 174 (34/112) =======================q-point: ( 0.38 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.896 ( 17.355 0.000 5.241) 18.129 1.997 ( 4.726 0.000 -0.656) 4.772 2.026 ( 3.646 0.000 0.661) 3.705 2.639 ( 1.053 0.000 -6.978) 7.057 2.950 ( 2.778 0.000 1.303) 3.068 3.045 ( -1.990 0.000 2.778) 3.417 3.178 ( -0.547 0.000 -1.311) 1.421 3.290 ( 1.335 0.000 -3.285) 3.546 3.444 ( 1.457 0.000 1.549) 2.126 4.102 ( 14.809 0.000 -4.051) 15.353 5.182 ( 12.099 0.000 -1.085) 12.148 5.211 ( 2.678 0.000 1.921) 3.295 8.222 ( -18.102 0.000 -2.457) 18.268 10.651 ( 21.600 0.000 0.154) 21.600 10.857 ( 10.648 0.000 0.204) 10.650 11.251 ( 30.499 0.000 0.181) 30.499 12.028 ( -6.223 0.000 2.032) 6.546 12.043 ( -2.811 0.000 1.266) 3.083 12.803 ( -20.342 0.000 0.268) 20.344 12.840 ( 3.794 0.000 -3.697) 5.298 13.045 ( -8.836 0.000 -0.525) 8.852 14.616 ( 4.480 0.000 6.699) 8.059 14.858 ( -9.005 0.000 -0.373) 9.013 15.440 ( -4.836 0.000 -4.549) 6.640======================= Grid point 175 (35/112) =======================q-point: ( 0.46 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( 0.658 0.000 0.469) 0.808 2.097 ( 2.070 0.000 -0.547) 2.141 2.155 ( 7.467 0.000 6.963) 10.210 2.645 ( -0.032 0.000 -6.176) 6.176 2.984 ( 0.758 0.000 1.475) 1.659 3.000 ( -1.663 0.000 -0.167) 1.671 3.173 ( -0.003 0.000 -1.368) 1.368 3.301 ( 0.113 0.000 -3.799) 3.801 3.451 ( -0.216 0.000 2.079) 2.091 4.312 ( 5.632 0.000 -5.364) 7.778 5.256 ( 1.815 0.000 2.666) 3.225 5.359 ( 4.493 0.000 -0.835) 4.570 7.961 ( -7.214 0.000 -5.625) 9.148 10.964 ( 8.722 0.000 0.189) 8.724 11.005 ( 3.946 0.000 0.074) 3.947 11.834 ( 28.024 0.000 0.296) 28.025 11.920 ( -3.023 0.000 0.296) 3.038 12.025 ( -0.372 0.000 2.405) 2.434 12.359 ( -24.407 0.000 0.248) 24.408 12.890 ( 1.225 0.000 -2.544) 2.823 12.907 ( -4.171 0.000 -0.664) 4.224 14.669 ( 1.232 0.000 4.988) 5.138 14.735 ( -3.269 0.000 -0.709) 3.345 15.375 ( -1.684 0.000 -0.870) 1.895======================= Grid point 183 (36/112) =======================q-point: ( 0.08 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( 5.464 5.464 17.008) 18.681 0.623 ( 12.203 12.203 4.777) 17.906 1.381 ( 29.501 29.501 0.003) 41.721 1.848 ( 7.426 7.426 -1.476) 10.605 1.956 ( 11.202 11.202 4.214) 16.394 2.625 ( 2.989 2.989 -0.055) 4.227 2.959 ( 3.641 3.641 -12.001) 13.059 3.200 ( 1.682 1.682 -4.725) 5.290 3.448 ( 8.263 8.263 -0.599) 11.701 3.646 ( 1.054 1.054 -2.111) 2.584 3.901 ( -4.358 -4.358 15.046) 16.259 5.802 ( -8.135 -8.135 1.415) 11.592 8.657 ( 0.241 0.241 0.254) 0.425 9.007 ( -5.190 -5.190 0.939) 7.400 9.581 ( -2.231 -2.231 0.444) 3.186 9.667 ( 23.158 23.158 1.464) 32.783 11.345 ( 38.491 38.491 -51.653) 75.041 12.527 ( -4.057 -4.057 -0.861) 5.801 13.265 ( -12.285 -12.285 31.029) 35.561 13.462 ( -7.301 -7.301 0.091) 10.326 13.637 ( -7.635 -7.635 0.185) 10.800 14.004 ( 11.265 11.265 2.228) 16.087 15.711 ( -0.874 -0.874 -14.650) 14.702 15.861 ( 3.863 3.863 -16.094) 16.996======================= Grid point 184 (37/112) =======================q-point: ( 0.15 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( 15.204 6.497 8.874) 18.765 1.031 ( 23.826 -4.185 2.203) 24.291 1.924 ( 13.664 15.379 -2.291) 20.699 1.984 ( 18.116 17.320 -1.949) 25.140 2.318 ( 22.078 3.360 6.172) 23.170 2.707 ( 5.162 3.542 -0.098) 6.262 2.990 ( 0.738 -4.841 -8.309) 9.645 3.270 ( 3.253 3.036 -1.814) 4.806 3.482 ( -2.186 13.312 -1.446) 13.568 3.682 ( 0.919 3.150 6.080) 6.909 4.037 ( 17.427 0.328 -1.617) 17.505 5.591 ( -12.276 -4.745 1.893) 13.296 8.854 ( 17.528 -18.042 -0.061) 25.154 9.005 ( 3.030 -18.990 2.495) 19.391 9.502 ( -3.647 -3.247 0.522) 4.910 10.144 ( 23.288 19.841 2.051) 30.663 11.909 ( 19.119 18.094 -25.067) 36.349 12.428 ( -5.174 -6.814 -1.626) 8.709 12.985 ( -13.887 -2.749 23.422) 27.367 13.327 ( -7.191 -14.061 0.104) 15.794 13.471 ( -9.426 -13.122 0.873) 16.180 14.247 ( 12.883 15.176 5.831) 20.744 15.561 ( -10.858 -4.012 -2.375) 11.816 15.946 ( 1.735 15.764 -23.704) 28.520======================= Grid point 185 (38/112) =======================q-point: ( 0.23 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( 19.546 5.680 4.924) 20.941 1.476 ( 20.164 -4.227 0.601) 20.611 2.036 ( 4.479 13.245 0.328) 13.986 2.418 ( 17.829 11.136 -6.243) 21.928 2.732 ( 15.391 0.290 5.422) 16.321 2.842 ( 10.689 4.683 2.253) 11.885 3.015 ( 2.100 -6.939 -6.204) 9.541 3.299 ( 0.112 1.912 2.290) 2.985 3.438 ( -1.913 8.804 -2.846) 9.448 3.740 ( 6.072 12.804 0.425) 14.177 4.446 ( 21.909 -0.446 -2.068) 22.011 5.353 ( -10.844 -3.025 2.015) 11.437 8.947 ( -10.713 -9.128 3.665) 14.544 9.303 ( 25.657 -25.831 -0.065) 36.408 9.566 ( 12.143 -25.979 0.018) 28.677 10.566 ( 19.257 12.431 1.601) 22.977 12.111 ( 1.112 6.352 -6.796) 9.369 12.365 ( -0.950 -1.983 -1.639) 2.742 12.766 ( -7.113 1.386 7.409) 10.363 13.167 ( -8.862 -17.521 -0.168) 19.635 13.256 ( -12.350 -15.800 1.387) 20.102 14.501 ( 12.424 18.028 7.635) 23.187 15.326 ( -12.398 -2.175 -0.391) 12.593 15.924 ( -3.415 20.702 -16.786) 26.870======================= Grid point 186 (39/112) =======================q-point: ( 0.31 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( 20.152 4.895 3.869) 21.096 1.813 ( 13.775 -0.569 -0.301) 13.790 2.117 ( 3.706 13.841 0.865) 14.354 2.653 ( 6.477 7.362 -6.591) 11.815 2.894 ( 5.143 1.743 -0.287) 5.438 3.030 ( 3.237 -2.535 0.398) 4.131 3.116 ( 6.786 -0.605 2.766) 7.353 3.302 ( 0.714 2.533 1.714) 3.140 3.418 ( 0.378 3.506 -2.879) 4.553 3.938 ( 13.421 14.008 -2.220) 19.526 4.860 ( 19.239 -0.182 -1.505) 19.298 5.196 ( -4.473 -2.921 1.753) 5.623 8.627 ( -19.314 -0.301 1.626) 19.385 9.840 ( 27.555 -28.882 -0.264) 39.919 9.911 ( 20.458 -40.912 0.581) 45.746 10.906 ( 15.133 1.020 0.674) 15.182 12.055 ( -4.127 -5.354 -1.124) 6.853 12.306 ( -5.485 8.879 3.097) 10.886 12.695 ( -3.341 -6.461 -3.708) 8.165 12.982 ( -14.229 -14.486 1.305) 20.347 13.002 ( -7.111 -16.050 -0.170) 17.556 14.723 ( 9.661 20.194 8.270) 23.865 15.090 ( -10.914 1.159 -0.102) 10.976 15.833 ( -5.289 23.276 -10.422) 26.046======================= Grid point 187 (40/112) =======================q-point: ( 0.38 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( 16.877 4.571 4.185) 17.979 2.023 ( 7.600 2.215 -0.937) 7.972 2.181 ( 2.715 14.683 1.190) 14.979 2.721 ( 1.414 7.376 -6.214) 9.748 2.967 ( 2.329 1.438 -0.827) 2.859 3.069 ( 1.307 -1.252 -0.560) 1.895 3.145 ( -2.275 2.116 2.018) 3.704 3.327 ( 1.111 2.432 -0.297) 2.690 3.443 ( 1.182 0.239 0.205) 1.223 4.215 ( 12.954 10.767 -3.870) 17.284 5.172 ( 3.801 -2.632 1.260) 4.792 5.187 ( 10.873 -0.716 -0.324) 10.901 8.252 ( -17.098 2.732 -2.183) 17.452 10.312 ( 18.775 -42.099 0.555) 46.099 10.359 ( 23.800 -27.402 -0.085) 36.295 11.165 ( 10.820 -16.580 0.459) 19.803 11.995 ( -1.411 -9.390 0.348) 9.502 12.190 ( -5.365 9.295 1.527) 10.840 12.523 ( -13.075 -25.140 -2.541) 28.451 12.680 ( -14.987 -7.369 1.181) 16.742 12.959 ( 0.794 -5.712 -1.378) 5.929 14.870 ( 4.151 20.139 6.670) 21.617 14.914 ( -5.656 6.960 0.777) 9.001 15.734 ( -4.255 24.691 -5.812) 25.721======================= Grid point 188 (41/112) =======================q-point: ( 0.46 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.119 ( 2.366 3.672 -1.340) 4.569 2.177 ( 6.036 9.288 3.050) 11.490 2.226 ( 2.241 10.273 3.563) 11.102 2.733 ( 0.127 7.982 -6.096) 10.044 3.003 ( 1.703 1.893 -0.064) 2.547 3.066 ( -2.328 6.126 1.914) 6.827 3.106 ( -0.134 -5.008 -3.175) 5.931 3.338 ( 0.128 2.494 -0.606) 2.570 3.451 ( -0.089 0.165 0.957) 0.975 4.401 ( 5.052 8.676 -4.873) 11.160 5.219 ( 1.730 -3.734 2.529) 4.830 5.360 ( 4.560 0.238 -0.727) 4.624 8.004 ( -6.860 4.088 -5.162) 9.509 10.594 ( 8.222 -34.326 0.027) 35.297 10.723 ( 10.889 -22.450 0.252) 24.952 11.321 ( 4.414 -39.623 1.229) 39.887 12.012 ( 3.020 -6.868 1.446) 7.641 12.115 ( -1.916 -1.681 0.233) 2.559 12.261 ( -10.850 -40.555 -1.905) 42.025 12.437 ( -7.744 13.649 0.408) 15.698 12.977 ( 0.599 -4.367 -1.336) 4.606 14.816 ( -2.231 8.020 -0.833) 8.366 14.945 ( 1.561 23.054 7.105) 24.175 15.675 ( -1.531 25.300 -3.037) 25.528======================= Grid point 197 (42/112) =======================q-point: ( 0.15 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( 14.018 14.018 5.596) 20.599 1.125 ( 13.323 13.323 2.048) 18.953 2.241 ( 11.920 11.920 -1.858) 16.960 2.290 ( 14.315 14.315 -1.512) 20.301 2.490 ( 15.185 15.185 5.264) 22.111 2.796 ( 5.266 5.266 -0.532) 7.466 2.923 ( -1.881 -1.881 -7.426) 7.888 3.319 ( 1.290 1.290 2.833) 3.370 3.623 ( 1.687 1.687 -2.078) 3.164 3.891 ( 13.459 13.459 -0.239) 19.036 4.102 ( 9.579 9.579 -1.231) 13.602 5.454 ( -8.841 -8.841 2.076) 12.675 8.636 ( -2.594 -2.594 -0.015) 3.668 8.708 ( -9.007 -9.007 2.579) 12.997 9.405 ( -7.146 -7.146 0.568) 10.122 10.472 ( 12.778 12.778 3.243) 18.359 12.240 ( -10.980 -10.980 -1.992) 15.655 12.254 ( 14.653 14.653 -14.333) 25.196 12.915 ( -4.170 -4.170 16.661) 17.674 13.060 ( -12.337 -12.337 0.362) 17.451 13.181 ( -15.448 -15.448 0.693) 21.857 14.570 ( 16.826 16.826 7.412) 24.923 15.434 ( -8.026 -8.026 -0.538) 11.363 16.217 ( 9.626 9.626 -21.050) 25.069======================= Grid point 198 (43/112) =======================q-point: ( 0.23 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 18.173 12.217 3.415) 22.162 1.477 ( 19.958 5.470 1.053) 20.721 2.363 ( 4.558 18.464 0.742) 19.033 2.618 ( 14.699 7.289 -2.638) 16.618 2.777 ( 10.605 4.493 2.954) 11.891 2.918 ( 2.523 -0.997 -4.070) 4.891 2.931 ( 8.703 2.760 -1.923) 9.331 3.330 ( 0.317 1.388 3.779) 4.038 3.613 ( -2.465 8.324 -4.249) 9.665 4.080 ( 8.699 19.997 -0.936) 21.827 4.453 ( 21.618 1.918 -1.198) 21.736 5.264 ( -9.567 -5.951 2.055) 11.453 8.604 ( -0.073 -22.254 2.757) 22.424 8.788 ( 14.120 -22.487 -0.013) 26.553 9.220 ( -10.482 -10.921 0.232) 15.140 10.658 ( 6.455 -1.847 2.821) 7.282 11.993 ( -12.876 -15.840 -2.036) 20.515 12.479 ( 6.240 10.229 -6.078) 13.436 12.779 ( -13.153 -5.854 3.318) 14.774 12.838 ( -9.214 -14.390 0.427) 17.093 12.915 ( -7.951 -12.886 4.891) 15.912 14.893 ( 15.343 20.298 8.138) 26.715 15.269 ( -8.029 -3.014 -0.066) 8.577 16.319 ( 1.360 16.746 -14.907) 22.461======================= Grid point 199 (44/112) =======================q-point: ( 0.31 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.713 ( 19.280 10.761 2.611) 22.234 1.850 ( 16.614 4.991 -0.075) 17.348 2.452 ( 4.533 18.405 1.571) 19.020 2.807 ( 5.162 6.902 -3.833) 9.432 2.923 ( 5.128 0.347 -2.874) 5.889 2.978 ( 3.728 1.013 -1.525) 4.153 3.143 ( 9.403 0.746 2.994) 9.896 3.345 ( 1.295 2.131 2.627) 3.622 3.544 ( -3.882 8.829 -3.623) 10.303 4.279 ( 11.074 19.296 -2.065) 22.344 4.868 ( 19.419 1.425 -0.867) 19.491 5.111 ( -5.016 -5.487 1.778) 7.644 8.561 ( -8.313 -9.521 2.194) 12.829 9.116 ( 4.863 -35.110 -0.188) 35.445 9.169 ( 22.797 -35.246 -0.508) 41.979 10.734 ( 0.950 -15.247 1.374) 15.338 11.742 ( -12.524 -24.442 -1.526) 27.506 12.377 ( -15.917 -11.479 0.792) 19.641 12.490 ( -14.348 -11.353 -1.626) 18.369 12.748 ( 0.669 -4.640 -0.410) 4.706 12.840 ( -1.967 0.243 2.614) 3.281 15.131 ( -4.680 4.477 0.178) 6.479 15.165 ( 10.848 21.408 7.930) 25.276 16.299 ( -2.693 21.210 -9.857) 23.543======================= Grid point 200 (45/112) =======================q-point: ( 0.38 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.079 ( 16.737 9.880 2.345) 19.577 2.110 ( 9.736 7.010 -0.953) 12.035 2.537 ( 3.738 19.574 1.592) 19.991 2.884 ( 2.964 7.304 -4.135) 8.901 2.975 ( 0.836 -0.578 -4.689) 4.798 3.047 ( 2.841 2.868 0.034) 4.037 3.245 ( 0.653 3.992 3.922) 5.634 3.372 ( 1.144 2.175 1.824) 3.060 3.485 ( -1.690 5.265 -2.738) 6.170 4.493 ( 9.755 16.430 -2.860) 19.320 5.076 ( 0.941 -6.526 1.785) 6.831 5.195 ( 13.135 1.347 -0.601) 13.217 8.307 ( -13.960 1.889 -1.398) 14.157 9.386 ( 19.820 -49.206 0.729) 53.053 9.671 ( 26.674 -39.547 -0.483) 47.704 10.668 ( -8.462 -29.832 0.579) 31.014 11.481 ( -14.640 -37.287 -1.228) 40.077 12.056 ( -13.920 -20.231 0.836) 24.571 12.195 ( -14.148 -9.906 -0.036) 17.271 12.772 ( 0.957 5.830 0.280) 5.915 12.812 ( -1.011 -3.247 -0.049) 3.401 15.056 ( -2.392 9.495 -0.635) 9.812 15.346 ( 6.795 23.580 8.178) 25.867 16.238 ( -3.010 23.544 -6.496) 24.608======================= Grid point 201 (46/112) =======================q-point: ( 0.46 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.229 ( 2.907 7.874 -1.847) 8.595 2.346 ( 8.408 9.968 2.729) 13.323 2.584 ( 0.750 21.518 1.270) 21.568 2.910 ( -0.163 8.749 -4.621) 9.896 2.991 ( 0.986 -3.958 -4.312) 5.935 3.091 ( 1.529 5.091 2.136) 5.729 3.211 ( -2.368 7.408 0.922) 7.831 3.386 ( 0.249 2.412 2.268) 3.320 3.469 ( -0.254 2.315 -1.837) 2.966 4.634 ( 3.882 14.236 -3.403) 15.143 5.110 ( 1.508 -7.192 2.167) 7.661 5.374 ( 4.629 1.331 -0.443) 4.837 8.097 ( -5.949 4.175 -3.847) 8.223 9.809 ( 19.750 -43.448 0.357) 47.727 10.154 ( 18.362 -33.512 0.019) 38.212 10.405 ( -15.695 -48.866 1.089) 51.336 11.170 ( -13.787 -53.878 -1.464) 55.633 11.872 ( -4.520 -19.636 0.451) 20.154 11.992 ( -5.358 -7.411 1.077) 9.208 12.783 ( 0.276 14.352 0.538) 14.365 12.797 ( -0.427 -10.698 -1.202) 10.774 15.029 ( -0.541 12.894 -0.813) 12.931 15.434 ( 2.142 24.184 7.772) 25.493 16.194 ( -1.194 24.467 -4.675) 24.938======================= Grid point 211 (47/112) =======================q-point: ( 0.23 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 16.357 16.357 2.232) 23.240 1.690 ( 15.102 15.102 0.896) 21.376 2.680 ( 7.113 7.113 3.439) 10.631 2.757 ( 13.770 13.770 -1.298) 19.517 2.836 ( 1.100 1.100 -3.839) 4.142 2.975 ( 5.451 5.451 -1.732) 7.901 3.002 ( 4.785 4.785 -1.153) 6.865 3.358 ( 1.531 1.531 3.455) 4.078 3.726 ( 2.406 2.406 -5.676) 6.618 4.461 ( 14.747 14.747 -0.056) 20.855 4.573 ( 13.400 13.400 -1.192) 18.988 5.125 ( -7.697 -7.697 1.999) 11.068 8.234 ( -12.730 -12.730 2.431) 18.166 8.498 ( -6.113 -6.113 -0.462) 8.657 8.996 ( -13.501 -13.501 0.305) 19.095 10.563 ( -6.411 -6.411 2.711) 9.463 11.619 ( -20.591 -20.591 -1.747) 29.172 12.408 ( -23.621 -23.621 0.766) 33.413 12.555 ( -12.521 -12.521 0.663) 17.720 12.632 ( 1.964 1.964 -6.108) 6.710 12.900 ( 3.111 3.111 6.541) 7.883 15.224 ( -1.071 -1.071 -0.090) 1.517 15.272 ( 17.423 17.423 8.028) 25.914 16.555 ( 7.209 7.209 -11.426) 15.313======================= Grid point 212 (48/112) =======================q-point: ( 0.31 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.969 ( 17.917 14.700 1.527) 23.226 2.019 ( 16.621 11.898 0.175) 20.441 2.770 ( 4.520 11.611 2.889) 12.791 2.867 ( 2.346 0.789 -4.653) 5.270 3.016 ( 6.691 8.884 -1.839) 11.273 3.066 ( 6.927 7.535 0.424) 10.244 3.139 ( 7.683 -0.479 -0.734) 7.733 3.389 ( 1.509 2.226 2.802) 3.884 3.715 ( -2.835 7.052 -4.850) 9.016 4.669 ( 9.250 19.484 -0.986) 21.591 4.930 ( 17.625 4.584 -0.469) 18.218 4.986 ( -4.898 -6.546 1.798) 8.371 8.143 ( 3.637 -26.848 2.093) 27.174 8.545 ( 10.167 -24.757 -0.836) 26.776 8.680 ( -17.084 -14.680 -0.083) 22.525 10.413 ( -9.731 -15.257 1.507) 18.158 11.200 ( -21.810 -28.543 -1.069) 35.938 11.927 ( -23.559 -28.237 0.676) 36.780 12.288 ( -14.560 -10.339 0.007) 17.858 12.593 ( -4.691 -12.195 -3.117) 13.432 12.977 ( 4.004 8.985 3.680) 10.503 15.228 ( 1.358 6.063 -0.516) 6.234 15.572 ( 12.551 18.295 7.781) 23.512 16.628 ( 0.931 11.886 -8.263) 14.506======================= Grid point 213 (49/112) =======================q-point: ( 0.38 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( 11.273 11.841 -0.979) 16.379 2.322 ( 15.781 13.494 1.072) 20.791 2.865 ( 4.698 11.465 2.411) 12.623 2.912 ( 1.754 -0.167 -3.977) 4.350 3.097 ( 3.324 7.695 -1.183) 8.465 3.175 ( 3.429 11.029 -1.282) 11.621 3.275 ( 4.770 1.451 1.178) 5.123 3.413 ( 0.903 1.949 2.571) 3.350 3.641 ( -4.089 8.724 -3.811) 10.361 4.833 ( 6.712 16.061 -1.529) 17.474 4.926 ( 0.118 -7.162 1.641) 7.348 5.246 ( 12.680 3.855 -0.205) 13.255 8.270 ( -5.766 -7.942 -0.104) 9.815 8.445 ( 10.027 -43.033 0.221) 44.187 8.900 ( 24.030 -35.709 -0.447) 43.044 10.114 ( -21.787 -23.404 0.401) 31.978 10.737 ( -25.635 -35.971 -0.457) 44.173 11.540 ( -14.113 -30.889 0.748) 33.969 11.992 ( -14.151 -11.314 0.043) 18.118 12.501 ( -3.945 -19.138 -1.723) 19.617 13.041 ( 2.362 11.030 1.923) 11.443 15.266 ( 2.121 11.261 -0.842) 11.490 15.766 ( 7.172 18.388 7.389) 21.075 16.619 ( -1.233 14.722 -6.052) 15.965======================= Grid point 214 (50/112) =======================q-point: ( 0.46 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.431 ( 3.396 12.281 -2.016) 12.900 2.579 ( 8.198 13.281 0.428) 15.613 2.930 ( 0.600 -0.527 -2.326) 2.459 2.937 ( 1.738 9.357 1.883) 9.701 3.125 ( -0.462 12.712 -2.259) 12.919 3.222 ( 1.377 9.995 1.794) 10.247 3.325 ( 0.769 4.343 -0.902) 4.502 3.435 ( 1.384 2.646 3.173) 4.357 3.570 ( -2.624 7.513 -3.623) 8.744 4.911 ( 1.634 0.571 -0.490) 1.799 4.968 ( 2.301 5.562 0.468) 6.037 5.419 ( 4.486 3.257 -0.130) 5.545 8.088 ( -5.849 -8.265 -1.832) 10.289 8.910 ( 29.324 -46.101 0.379) 54.639 9.450 ( 28.963 -36.028 -0.113) 46.227 9.567 ( -31.180 -30.971 -0.046) 43.947 10.182 ( -28.647 -43.837 -0.093) 52.367 11.374 ( -3.554 -30.302 0.834) 30.521 11.784 ( -5.754 -13.434 0.382) 14.620 12.448 ( -1.343 -21.570 -1.571) 21.668 13.072 ( 0.740 11.696 1.212) 11.782 15.299 ( 0.955 13.765 -0.983) 13.833 15.859 ( 2.270 18.340 7.054) 19.780 16.597 ( -0.698 15.953 -4.878) 16.697======================= Grid point 225 (51/112) =======================q-point: ( 0.31 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.282 ( 16.499 16.499 0.989) 23.354 2.294 ( 14.834 14.834 0.173) 20.978 2.900 ( 2.414 2.414 -4.741) 5.843 2.925 ( 5.907 5.907 2.803) 8.811 3.130 ( 3.183 3.183 0.033) 4.502 3.158 ( 3.539 3.539 -1.673) 5.277 3.309 ( 13.557 13.557 -0.190) 19.173 3.428 ( 1.514 1.514 2.856) 3.570 3.797 ( 1.271 1.271 -4.999) 5.312 4.835 ( -6.856 -6.856 1.442) 9.803 5.014 ( 12.638 12.638 0.070) 17.873 5.086 ( 11.448 11.448 -0.566) 16.199 7.739 ( -11.639 -11.639 1.152) 16.500 8.239 ( -5.210 -5.210 -0.573) 7.391 8.362 ( -17.909 -17.909 0.163) 25.328 10.149 ( -12.756 -12.756 1.456) 18.099 10.641 ( -27.840 -27.840 -0.399) 39.374 11.336 ( -29.705 -29.705 0.281) 42.010 12.070 ( -12.512 -12.512 0.117) 17.695 12.292 ( -16.314 -16.314 -2.276) 23.183 13.127 ( 5.920 5.920 2.498) 8.737 15.360 ( 6.827 6.827 -0.861) 9.693 15.877 ( 12.473 12.473 7.032) 18.989 16.783 ( 4.424 4.424 -6.545) 9.054======================= Grid point 226 (52/112) =======================q-point: ( 0.38 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 10.557 13.828 -0.420) 17.403 2.608 ( 15.557 14.969 0.765) 21.603 2.934 ( 0.567 2.306 -3.139) 3.936 3.033 ( 4.637 7.156 2.001) 8.759 3.196 ( 2.781 3.553 0.174) 4.515 3.265 ( 7.635 2.170 -1.935) 8.170 3.447 ( 0.575 1.433 2.907) 3.292 3.523 ( 7.162 16.803 0.163) 18.266 3.780 ( -2.473 4.798 -4.308) 6.906 4.731 ( -3.089 -9.660 1.162) 10.208 5.176 ( 5.979 15.505 -0.301) 16.621 5.343 ( 11.388 5.580 -0.060) 12.681 7.699 ( 5.831 -28.582 0.067) 29.171 8.024 ( -13.131 -18.207 0.028) 22.448 8.350 ( 15.775 -17.994 -0.035) 23.929 9.799 ( -24.852 -8.964 0.909) 26.435 10.082 ( -29.366 -30.157 0.114) 42.093 10.859 ( -15.926 -36.955 0.506) 40.244 11.754 ( -17.764 -12.268 -0.326) 21.591 12.050 ( -7.778 -25.700 -1.429) 26.889 13.214 ( 3.012 6.543 1.815) 7.429 15.482 ( 5.165 10.108 -1.148) 11.409 16.067 ( 6.895 12.036 6.383) 15.270 16.828 ( 0.721 6.901 -5.224) 8.685======================= Grid point 227 (53/112) =======================q-point: ( 0.46 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.696 ( 3.868 13.596 -1.407) 14.206 2.854 ( 7.004 13.264 -0.894) 15.027 2.938 ( 1.229 2.886 0.085) 3.138 3.083 ( 0.185 6.993 2.641) 7.477 3.227 ( 0.552 2.727 -0.324) 2.801 3.392 ( 2.407 3.116 -1.377) 4.172 3.486 ( 4.349 2.998 1.855) 5.598 3.589 ( 0.143 19.207 0.249) 19.209 3.719 ( -2.859 6.731 -3.571) 8.138 4.710 ( 0.161 -12.071 0.887) 12.104 5.260 ( 2.248 14.653 -0.359) 14.829 5.499 ( 4.079 4.614 0.056) 6.159 7.707 ( -4.428 -27.414 0.024) 27.769 8.079 ( 14.036 -35.624 -1.252) 38.310 8.820 ( 29.973 -25.236 0.408) 39.184 9.250 ( -23.580 -3.698 0.306) 23.870 9.462 ( -32.984 -29.154 0.500) 44.025 10.693 ( -2.986 -37.701 1.153) 37.836 11.481 ( -7.836 -16.538 -0.217) 18.302 11.953 ( -2.363 -27.869 -1.401) 28.004 13.252 ( 0.902 6.732 1.481) 6.952 15.554 ( 1.897 11.564 -1.302) 11.790 16.156 ( 2.156 11.727 5.995) 13.346 16.831 ( -0.101 8.109 -4.509) 9.279======================= Grid point 239 (54/112) =======================q-point: ( 0.38 0.38 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.786 ( 8.811 8.811 0.979) 12.499 2.899 ( 13.937 13.937 1.003) 19.736 2.975 ( 1.157 1.157 -1.500) 2.220 3.173 ( 6.409 6.409 0.979) 9.116 3.300 ( 5.290 5.290 0.065) 7.481 3.319 ( 5.268 5.268 -2.263) 7.786 3.468 ( 1.056 1.056 2.718) 3.102 3.811 ( 11.245 11.245 -0.141) 15.903 3.827 ( 0.081 0.081 -4.136) 4.138 4.554 ( -7.425 -7.425 0.822) 10.532 5.428 ( 8.052 8.052 0.124) 11.388 5.458 ( 7.151 7.151 -0.083) 10.114 7.321 ( -10.605 -10.605 -0.472) 15.005 7.665 ( -14.759 -14.759 -0.540) 20.880 8.224 ( 5.101 5.101 0.558) 7.236 9.529 ( -26.385 -26.385 0.396) 37.316 9.649 ( -11.535 -11.535 1.871) 16.421 10.172 ( -27.012 -27.012 0.319) 38.202 11.523 ( -15.166 -15.166 -0.512) 21.454 11.539 ( -19.359 -19.359 -1.173) 27.403 13.308 ( 3.200 3.200 1.702) 4.835 15.652 ( 6.833 6.833 -1.447) 9.771 16.248 ( 6.462 6.462 5.549) 10.692 16.914 ( 2.289 2.289 -4.484) 5.530======================= Grid point 240 (55/112) =======================q-point: ( 0.46 0.38 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.907 ( 3.828 6.513 1.202) 7.649 2.968 ( -1.319 2.598 0.836) 3.031 3.138 ( 9.155 11.252 2.010) 14.644 3.241 ( -0.502 8.309 1.931) 8.545 3.331 ( 0.335 8.653 -1.350) 8.764 3.450 ( 2.540 3.348 -1.763) 4.557 3.536 ( 5.985 2.302 0.672) 6.448 3.794 ( -2.611 2.163 -4.200) 5.397 3.944 ( 2.375 14.313 0.181) 14.510 4.465 ( -1.605 -12.208 0.332) 12.317 5.508 ( 1.864 10.028 0.058) 10.200 5.588 ( 3.661 4.008 0.109) 5.429 7.184 ( -4.293 -22.443 0.643) 22.859 7.540 ( 0.787 -18.077 -3.302) 18.393 8.510 ( 21.879 -5.920 1.011) 22.688 9.009 ( -26.430 -17.325 0.610) 31.608 9.273 ( -17.012 3.335 1.591) 17.409 9.935 ( -2.419 -36.779 1.506) 36.889 11.163 ( -10.579 -14.517 -0.578) 17.972 11.387 ( -3.906 -27.616 -0.990) 27.908 13.348 ( 0.933 3.226 1.621) 3.729 15.745 ( 2.398 7.543 -1.628) 8.081 16.331 ( 1.991 6.187 5.086) 8.253 16.937 ( 0.418 3.126 -4.066) 5.145======================= Grid point 253 (56/112) =======================q-point: ( 0.46 0.46 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.981 ( 1.934 1.934 3.341) 4.318 2.997 ( 0.254 0.254 2.961) 2.982 3.293 ( 4.498 4.498 3.478) 7.249 3.343 ( 1.343 1.343 3.665) 4.128 3.506 ( 5.093 5.093 -3.833) 8.159 3.528 ( 3.614 3.614 -3.613) 6.259 3.607 ( 5.164 5.164 -0.170) 7.305 3.792 ( -1.588 -1.588 -3.723) 4.348 4.144 ( 4.756 4.756 -0.315) 6.734 4.263 ( -6.217 -6.217 -0.123) 8.792 5.643 ( 2.758 2.758 0.148) 3.903 5.647 ( 2.379 2.379 0.144) 3.368 6.870 ( -8.458 -8.458 1.105) 12.012 7.355 ( -2.581 -2.581 -5.848) 6.894 8.543 ( 7.250 7.250 0.762) 10.281 8.740 ( -10.880 -10.880 1.279) 15.440 9.310 ( -4.762 -4.762 2.535) 7.196 9.375 ( -11.256 -11.256 2.124) 16.060 10.943 ( -8.712 -8.712 -0.693) 12.339 10.963 ( -10.237 -10.237 -0.638) 14.491 13.388 ( 0.925 0.925 1.667) 2.119 15.846 ( 2.607 2.607 -1.828) 4.115 16.409 ( 1.889 1.889 4.578) 5.300 16.972 ( 0.710 0.710 -3.795) 3.926======================= Grid point 338 (57/112) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.000 8.262) 8.262 0.481 ( 0.000 0.000 8.262) 8.262 1.102 ( 0.000 0.000 20.765) 20.765 1.669 ( 0.000 -0.000 -1.298) 1.298 1.669 ( -0.000 0.000 -1.298) 1.298 2.567 ( 0.000 0.000 -0.016) 0.016 2.567 ( 0.000 0.000 -0.016) 0.016 3.261 ( -0.000 -0.000 -0.866) 0.866 3.261 ( 0.000 0.000 -0.866) 0.866 3.271 ( 0.000 0.000 -12.385) 12.385 4.788 ( 0.000 0.000 4.746) 4.746 6.010 ( 0.000 0.000 0.108) 0.108 8.651 ( 0.000 0.000 0.054) 0.054 8.651 ( -0.000 0.000 0.054) 0.054 9.109 ( 0.000 0.000 -0.024) 0.024 9.109 ( 0.000 0.000 -0.024) 0.024 9.626 ( 0.000 0.000 0.315) 0.315 12.597 ( -0.000 0.000 -0.179) 0.179 13.613 ( 0.000 0.000 0.173) 0.173 13.613 ( 0.000 0.000 0.173) 0.173 13.786 ( 0.000 0.000 -0.094) 0.094 13.786 ( -0.000 0.000 -0.094) 0.094 15.608 ( 0.000 0.000 5.901) 5.901 15.921 ( 0.000 0.000 -1.631) 1.631======================= Grid point 339 (58/112) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( 21.395 0.000 4.586) 21.881 0.846 ( 14.000 0.000 11.472) 18.100 1.051 ( 13.062 0.000 4.658) 13.868 1.707 ( 3.615 0.000 -1.010) 3.754 1.930 ( 21.091 0.000 3.618) 21.400 2.595 ( 2.815 0.000 0.047) 2.815 2.756 ( 13.949 0.000 -1.487) 14.028 3.123 ( -3.558 0.000 -8.773) 9.467 3.253 ( -0.711 0.000 -0.886) 1.136 3.524 ( 15.864 0.000 -5.116) 16.668 4.335 ( -27.525 0.000 10.938) 29.618 5.906 ( -9.528 0.000 0.804) 9.562 8.773 ( 12.135 0.000 0.071) 12.135 9.227 ( 11.732 0.000 -0.027) 11.733 9.275 ( 13.399 0.000 1.541) 13.488 9.623 ( 1.278 0.000 0.253) 1.303 9.870 ( 83.913 0.000 -24.139) 87.316 12.558 ( -3.615 0.000 -0.557) 3.658 13.587 ( -2.597 0.000 0.129) 2.600 13.665 ( -6.059 0.000 7.424) 9.583 13.749 ( -3.811 0.000 -0.062) 3.811 13.829 ( 13.035 0.000 -1.382) 13.108 15.417 ( -14.908 0.000 -2.656) 15.142 15.845 ( -7.022 0.000 -1.110) 7.110======================= Grid point 340 (59/112) =======================q-point: ( 0.15 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( 8.786 0.000 9.163) 12.695 1.185 ( 20.973 0.000 1.789) 21.049 1.628 ( 31.231 0.000 -3.458) 31.422 1.798 ( 5.156 0.000 -0.390) 5.171 2.404 ( 25.682 0.000 5.780) 26.324 2.674 ( 4.963 0.000 0.256) 4.969 2.953 ( 5.641 0.000 -2.583) 6.205 3.158 ( 5.891 0.000 -7.405) 9.462 3.233 ( -1.307 0.000 -0.950) 1.615 3.798 ( 0.627 0.000 2.446) 2.525 4.024 ( 6.217 0.000 1.450) 6.384 5.673 ( -13.128 0.000 1.547) 13.219 9.115 ( 21.844 0.000 0.106) 21.844 9.355 ( -6.929 0.000 3.595) 7.806 9.560 ( 21.483 0.000 -0.023) 21.483 9.848 ( 20.459 0.000 0.837) 20.476 11.185 ( 47.152 0.000 -18.596) 50.687 12.472 ( -4.494 0.000 -1.317) 4.683 13.365 ( -21.935 0.000 11.772) 24.894 13.511 ( -5.130 0.000 0.007) 5.130 13.635 ( -7.701 0.000 0.022) 7.701 14.175 ( 17.719 0.000 7.930) 19.412 15.214 ( -3.470 0.000 -19.435) 19.742 15.657 ( -11.689 0.000 -1.384) 11.771======================= Grid point 341 (60/112) =======================q-point: ( 0.23 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( 17.604 0.000 5.655) 18.490 1.554 ( 16.122 0.000 0.384) 16.127 1.898 ( 4.713 0.000 0.175) 4.716 2.158 ( 20.962 0.000 -4.960) 21.541 2.783 ( 5.860 0.000 0.617) 5.892 2.897 ( 22.263 0.000 6.208) 23.113 3.058 ( 5.612 0.000 -3.725) 6.736 3.203 ( -1.647 0.000 -1.076) 1.967 3.258 ( 3.613 0.000 -4.151) 5.504 3.682 ( -3.261 0.000 2.977) 4.415 4.400 ( 22.442 0.000 -2.558) 22.588 5.422 ( -11.321 0.000 1.784) 11.461 9.097 ( -18.323 0.000 3.724) 18.698 9.609 ( 27.242 0.000 0.130) 27.242 10.056 ( 27.944 0.000 0.011) 27.945 10.262 ( 19.704 0.000 1.311) 19.747 11.830 ( 20.110 0.000 -6.450) 21.119 12.410 ( -1.073 0.000 -0.896) 1.398 12.895 ( -22.728 0.000 6.144) 23.544 13.385 ( -7.490 0.000 -0.156) 7.492 13.443 ( -11.723 0.000 0.122) 11.724 14.477 ( 12.820 0.000 13.207) 18.406 15.223 ( 1.036 0.000 -16.819) 16.851 15.404 ( -12.502 0.000 -5.472) 13.647======================= Grid point 342 (61/112) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 20.556 0.000 4.831) 21.116 1.821 ( 10.879 0.000 -0.330) 10.884 1.979 ( 3.445 0.000 0.514) 3.484 2.437 ( 7.927 0.000 -5.261) 9.514 2.895 ( 5.236 0.000 1.122) 5.354 3.115 ( 0.925 0.000 1.354) 1.640 3.171 ( -1.551 0.000 -1.330) 2.043 3.189 ( 3.495 0.000 -2.180) 4.119 3.369 ( 9.054 0.000 0.447) 9.065 3.760 ( 10.847 0.000 -1.081) 10.901 4.826 ( 19.784 0.000 -1.839) 19.869 5.259 ( -4.402 0.000 1.601) 4.685 8.658 ( -24.954 0.000 1.516) 25.000 10.159 ( 27.375 0.000 0.139) 27.375 10.608 ( 15.149 0.000 0.690) 15.165 10.643 ( 30.814 0.000 0.083) 30.814 12.037 ( 3.330 0.000 -0.582) 3.381 12.337 ( -11.697 0.000 7.168) 13.719 12.642 ( 1.853 0.000 -7.208) 7.442 13.168 ( -15.926 0.000 0.261) 15.928 13.220 ( -9.243 0.000 -0.390) 9.251 14.683 ( 7.730 0.000 12.744) 14.905 15.078 ( -12.820 0.000 -0.088) 12.820 15.309 ( 0.506 0.000 -15.055) 15.063======================= Grid point 343 (62/112) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( 5.800 0.000 -0.377) 5.812 2.008 ( 18.963 0.000 5.684) 19.797 2.036 ( 2.442 0.000 0.380) 2.471 2.521 ( 1.772 0.000 -4.891) 5.202 2.981 ( 3.253 0.000 1.803) 3.719 3.070 ( -4.574 0.000 0.540) 4.606 3.146 ( -0.849 0.000 -1.811) 2.000 3.207 ( 0.135 0.000 -4.987) 4.989 3.491 ( 2.465 0.000 2.904) 3.809 4.020 ( 12.864 0.000 -3.891) 13.439 5.159 ( 13.295 0.000 -1.157) 13.345 5.249 ( 2.515 0.000 1.692) 3.031 8.171 ( -22.312 0.000 -2.456) 22.447 10.655 ( 21.629 0.000 0.155) 21.630 10.861 ( 10.341 0.000 0.168) 10.343 11.255 ( 30.606 0.000 0.180) 30.606 12.063 ( 0.418 0.000 1.206) 1.277 12.084 ( -11.025 0.000 2.822) 11.381 12.758 ( 5.961 0.000 -4.289) 7.343 12.809 ( -20.314 0.000 0.303) 20.316 13.034 ( -9.016 0.000 -0.561) 9.033 14.769 ( 0.668 0.000 8.077) 8.104 14.854 ( -8.497 0.000 0.414) 8.507 15.328 ( 1.284 0.000 -6.806) 6.927======================= Grid point 344 (63/112) =======================q-point: ( 0.46 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( 0.971 0.000 0.841) 1.285 2.083 ( 1.715 0.000 -0.919) 1.946 2.310 ( 9.567 0.000 8.165) 12.577 2.538 ( 0.245 0.000 -4.483) 4.490 2.972 ( -3.997 0.000 -2.069) 4.501 3.021 ( 0.886 0.000 2.355) 2.516 3.138 ( -0.068 0.000 -2.247) 2.248 3.209 ( 0.027 0.000 -5.419) 5.420 3.500 ( -0.458 0.000 2.581) 2.622 4.206 ( 5.067 0.000 -4.913) 7.058 5.305 ( 2.174 0.000 2.031) 2.975 5.341 ( 4.624 0.000 -0.857) 4.702 7.846 ( -9.056 0.000 -5.477) 10.584 10.968 ( 8.754 0.000 0.190) 8.756 11.007 ( 3.994 0.000 0.133) 3.996 11.840 ( 28.178 0.000 0.288) 28.179 11.927 ( -4.218 0.000 0.414) 4.238 12.073 ( 0.356 0.000 2.246) 2.274 12.365 ( -24.511 0.000 0.283) 24.513 12.837 ( 1.949 0.000 -2.561) 3.218 12.893 ( -4.258 0.000 -0.693) 4.314 14.714 ( -2.822 0.000 -0.736) 2.916 14.782 ( -1.005 0.000 5.368) 5.461 15.352 ( 0.859 0.000 -1.329) 1.583======================= Grid point 352 (64/112) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.720 ( 9.905 9.905 4.652) 14.760 0.889 ( -0.344 -0.344 12.263) 12.273 1.371 ( 25.969 25.969 -1.178) 36.744 1.815 ( 7.089 7.089 -1.726) 10.173 2.056 ( 13.911 13.911 5.574) 20.447 2.623 ( 2.883 2.883 -0.075) 4.078 2.839 ( 4.541 4.541 -0.907) 6.486 3.072 ( 1.581 1.581 -8.617) 8.903 3.436 ( 8.488 8.488 -0.577) 12.017 3.543 ( 6.255 6.255 -5.534) 10.434 4.156 ( -13.387 -13.387 9.715) 21.279 5.828 ( -7.605 -7.605 1.121) 10.814 8.664 ( 0.418 0.418 0.385) 0.706 9.025 ( -4.386 -4.386 0.803) 6.255 9.591 ( -2.122 -2.122 0.462) 3.036 9.698 ( 24.295 24.295 1.522) 34.392 10.636 ( 53.681 53.681 -23.755) 79.546 12.508 ( -4.698 -4.698 -0.911) 6.706 13.465 ( -7.289 -7.289 0.153) 10.310 13.637 ( -7.903 -7.903 10.280) 15.185 13.641 ( -7.389 -7.389 0.161) 10.451 14.065 ( 18.103 18.103 3.681) 25.865 15.352 ( -4.026 -4.026 -13.095) 14.279 15.784 ( -5.854 -5.854 -1.138) 8.357======================= Grid point 353 (65/112) =======================q-point: ( 0.15 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.974 ( 10.468 3.669 7.634) 13.465 1.078 ( 21.291 -3.458 2.211) 21.683 1.884 ( 21.939 18.727 -1.646) 28.891 1.946 ( 8.879 13.413 -1.810) 16.187 2.438 ( 22.407 3.806 5.626) 23.414 2.705 ( 5.283 2.984 -0.047) 6.068 2.875 ( 0.967 -5.094 -3.667) 6.350 3.193 ( 7.170 5.345 -5.019) 10.255 3.453 ( -1.747 15.605 -1.476) 15.772 3.768 ( 3.378 -2.068 2.195) 4.529 4.024 ( 8.968 0.337 0.596) 8.994 5.628 ( -11.853 -4.549 1.653) 12.803 8.857 ( 17.288 -17.619 0.293) 24.685 9.053 ( 5.205 -19.688 2.102) 20.472 9.513 ( -4.249 -3.073 0.532) 5.271 10.186 ( 23.384 21.394 2.069) 31.761 11.533 ( 34.712 27.261 -14.083) 46.329 12.395 ( -6.028 -7.512 -1.636) 9.769 13.301 ( -15.706 -7.731 7.297) 18.965 13.339 ( -12.480 -10.909 3.233) 16.889 13.498 ( -9.090 -12.465 2.183) 15.581 14.423 ( 16.608 18.698 12.753) 28.073 15.342 ( 2.470 10.376 -22.719) 25.098 15.633 ( -8.534 -1.169 -4.471) 9.705======================= Grid point 354 (66/112) =======================q-point: ( 0.23 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( 17.597 4.349 4.958) 18.793 1.488 ( 18.957 -3.654 0.596) 19.315 2.043 ( 5.279 13.515 0.413) 14.515 2.320 ( 16.697 13.308 -3.807) 21.689 2.788 ( 7.354 0.933 1.204) 7.511 2.905 ( 10.422 -4.254 -1.236) 11.324 2.920 ( 11.848 -2.269 1.103) 12.114 3.291 ( 2.582 3.778 -2.711) 5.319 3.404 ( -3.053 10.451 -0.392) 10.895 3.754 ( 1.942 8.954 0.891) 9.205 4.402 ( 22.410 0.374 -2.116) 22.513 5.392 ( -10.980 -2.972 1.815) 11.519 9.026 ( -11.194 -9.228 3.974) 15.042 9.300 ( 25.285 -25.964 -0.307) 36.243 9.565 ( 12.663 -26.507 -0.082) 29.377 10.599 ( 18.328 13.670 1.607) 22.921 11.999 ( 11.102 12.043 -4.394) 16.958 12.325 ( 1.567 -6.946 -2.076) 7.417 12.893 ( -19.854 -0.247 5.120) 20.505 13.166 ( -8.822 -16.893 0.000) 19.058 13.284 ( -12.461 -14.084 1.369) 18.855 14.715 ( 13.124 19.170 15.089) 27.702 15.306 ( -8.863 0.559 -2.864) 9.331 15.542 ( 0.964 18.306 -20.877) 27.783======================= Grid point 355 (67/112) =======================q-point: ( 0.31 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 20.017 3.785 4.196) 20.799 1.806 ( 12.991 -0.416 -0.340) 13.002 2.137 ( 4.123 14.485 1.047) 15.096 2.544 ( 6.443 9.416 -4.420) 12.236 2.898 ( 4.328 -0.144 0.464) 4.355 2.970 ( 2.775 -6.736 -3.911) 8.269 3.201 ( 4.844 3.090 3.009) 6.486 3.327 ( 0.738 3.759 1.041) 3.970 3.369 ( 3.325 2.456 -1.597) 4.431 3.894 ( 11.269 13.219 -2.020) 17.487 4.829 ( 19.833 0.378 -1.538) 19.896 5.230 ( -4.654 -2.908 1.605) 5.718 8.661 ( -22.834 -0.061 1.624) 22.892 9.834 ( 27.613 -29.464 -0.290) 40.382 9.923 ( 20.818 -41.040 0.560) 46.021 10.920 ( 14.376 1.867 0.696) 14.514 12.034 ( -2.336 -5.460 -0.864) 6.001 12.382 ( -3.355 4.010 4.788) 7.089 12.607 ( -6.717 -2.573 -5.302) 8.936 12.994 ( -7.719 -15.169 -0.088) 17.020 13.010 ( -14.719 -13.887 0.918) 20.256 14.940 ( 9.223 21.052 14.420) 27.133 15.088 ( -11.151 1.089 -0.098) 11.205 15.571 ( 0.907 22.800 -16.527) 28.175======================= Grid point 356 (68/112) =======================q-point: ( 0.38 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.002 ( 7.450 1.978 -0.686) 7.739 2.022 ( 16.945 3.294 4.198) 17.765 2.208 ( 3.462 14.881 1.576) 15.360 2.616 ( 1.741 8.681 -4.335) 9.858 2.952 ( 1.309 -3.146 -0.988) 3.548 3.022 ( 2.386 -3.038 -2.770) 4.754 3.169 ( -4.522 6.280 -0.155) 7.740 3.322 ( 0.002 5.937 -0.061) 5.937 3.468 ( 2.717 -2.218 2.028) 4.052 4.137 ( 11.597 11.346 -3.753) 16.652 5.162 ( 13.279 0.427 -0.960) 13.320 5.213 ( 2.251 -3.565 1.609) 4.513 8.207 ( -21.073 3.293 -2.186) 21.441 10.323 ( 18.437 -41.680 0.565) 45.579 10.357 ( 24.076 -27.895 -0.112) 36.848 11.175 ( 11.240 -16.089 0.518) 19.634 12.001 ( -0.375 -11.680 0.248) 11.689 12.227 ( -7.992 7.767 2.181) 11.356 12.471 ( -10.828 -22.003 -2.683) 24.669 12.700 ( -15.428 -5.799 0.797) 16.501 12.930 ( 0.380 -6.506 -1.366) 6.659 14.896 ( -7.429 5.408 -0.410) 9.199 15.073 ( 3.790 23.519 11.910) 26.634 15.582 ( 0.534 22.404 -9.939) 24.515======================= Grid point 357 (69/112) =======================q-point: ( 0.46 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.093 ( 2.168 2.766 -1.222) 3.721 2.213 ( 2.078 14.083 1.108) 14.278 2.336 ( 7.601 3.378 6.623) 10.633 2.634 ( 0.282 8.889 -3.899) 9.710 2.974 ( 1.636 -1.721 -2.617) 3.534 3.029 ( -2.813 -1.716 -4.129) 5.282 3.096 ( -1.067 5.318 1.175) 5.550 3.324 ( 0.082 6.225 -0.739) 6.269 3.482 ( -0.261 -1.687 1.898) 2.553 4.305 ( 4.607 9.723 -4.495) 11.661 5.265 ( 2.018 -3.978 1.939) 4.864 5.345 ( 4.710 0.469 -0.741) 4.791 7.899 ( -8.594 5.018 -5.038) 11.154 10.595 ( 7.742 -34.264 0.073) 35.128 10.728 ( 11.174 -22.487 0.210) 25.111 11.347 ( 5.226 -38.832 1.299) 39.204 12.037 ( 4.353 -13.067 0.929) 13.804 12.120 ( -2.528 -1.665 0.301) 3.042 12.227 ( -11.441 -35.197 -1.415) 37.037 12.445 ( -8.401 14.196 0.326) 16.499 12.950 ( 0.720 -4.498 -1.360) 4.754 14.798 ( -2.389 8.078 -0.840) 8.465 15.108 ( 0.441 26.165 9.155) 27.724 15.595 ( 0.519 21.472 -5.187) 22.095======================= Grid point 366 (70/112) =======================q-point: ( 0.15 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( 11.399 11.399 5.294) 16.967 1.170 ( 12.562 12.562 2.298) 17.914 2.200 ( 11.974 11.974 -2.104) 17.064 2.275 ( 17.786 17.786 -0.096) 25.154 2.586 ( 11.760 11.760 4.259) 17.168 2.784 ( 4.907 4.907 -0.556) 6.962 2.803 ( -1.820 -1.820 -4.622) 5.291 3.311 ( 5.231 5.231 -2.812) 7.914 3.607 ( -2.429 -2.429 0.188) 3.440 3.886 ( 13.599 13.599 -0.195) 19.233 4.080 ( 8.457 8.457 -0.870) 11.992 5.494 ( -8.694 -8.694 1.851) 12.434 8.645 ( -2.213 -2.213 0.725) 3.212 8.754 ( -9.125 -9.125 1.937) 13.049 9.416 ( -7.216 -7.216 0.494) 10.216 10.538 ( 13.332 13.332 3.136) 19.113 12.043 ( 21.810 21.810 -7.865) 31.831 12.198 ( -11.333 -11.333 -2.055) 16.159 13.069 ( -12.070 -12.070 0.470) 17.076 13.170 ( -10.806 -10.806 9.748) 18.127 13.195 ( -15.251 -15.251 0.619) 21.577 14.789 ( 17.601 17.601 16.001) 29.591 15.407 ( -4.839 -4.839 -3.417) 7.649 15.751 ( 12.263 12.263 -24.863) 30.314======================= Grid point 367 (71/112) =======================q-point: ( 0.23 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( 16.884 10.831 3.705) 20.398 1.500 ( 18.691 5.717 1.163) 19.581 2.373 ( 6.590 18.534 0.202) 19.672 2.585 ( 12.283 11.781 -0.711) 17.035 2.789 ( 2.267 -2.705 -2.862) 4.544 2.848 ( 8.126 3.147 -0.374) 8.722 2.930 ( 12.576 0.954 0.451) 12.620 3.372 ( 1.041 3.558 0.070) 3.708 3.537 ( -3.408 4.319 -2.565) 6.070 4.063 ( 7.415 20.296 -0.732) 21.620 4.428 ( 21.988 2.730 -1.167) 22.187 5.304 ( -9.749 -5.940 1.859) 11.566 8.667 ( 1.119 -23.083 3.388) 23.358 8.785 ( 13.174 -22.716 -0.433) 26.263 9.223 ( -11.457 -10.496 0.020) 15.538 10.716 ( 5.215 -1.021 2.812) 6.012 11.951 ( -12.415 -15.809 -2.021) 20.202 12.383 ( 11.091 10.758 -3.789) 15.909 12.821 ( -18.750 -12.750 1.379) 22.716 12.847 ( -10.433 -14.697 0.375) 18.027 13.013 ( -7.600 -6.661 4.444) 11.040 15.114 ( 15.070 19.862 14.819) 29.003 15.269 ( -7.691 -2.615 0.260) 8.128 15.961 ( 7.632 20.109 -21.554) 30.450======================= Grid point 368 (72/112) =======================q-point: ( 0.31 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.772 ( 18.967 9.493 3.084) 21.433 1.848 ( 15.418 5.280 -0.095) 16.297 2.487 ( 5.116 19.433 1.818) 20.178 2.739 ( 4.348 7.380 -3.058) 9.096 2.848 ( 3.245 -0.223 -3.625) 4.871 2.963 ( 4.659 3.448 -0.505) 5.818 3.200 ( 11.367 -3.251 2.523) 12.089 3.378 ( 0.131 3.509 0.242) 3.520 3.476 ( -2.782 6.548 -2.547) 7.556 4.238 ( 10.097 20.205 -1.825) 22.661 4.851 ( 19.725 2.139 -0.850) 19.859 5.146 ( -5.292 -5.492 1.600) 7.793 8.609 ( -11.891 -8.221 2.407) 14.655 9.113 ( 6.190 -36.579 -0.108) 37.099 9.155 ( 22.689 -35.457 -0.825) 42.103 10.763 ( -0.445 -14.835 1.405) 14.908 11.711 ( -12.022 -24.526 -1.524) 27.356 12.396 ( -13.010 -8.994 1.155) 15.858 12.459 ( -14.803 -12.646 -1.587) 19.534 12.735 ( 0.129 -9.760 -0.690) 9.785 12.893 ( -4.528 4.708 2.468) 6.983 15.128 ( -5.885 3.221 -0.204) 6.712 15.380 ( 11.283 21.776 14.145) 28.312 16.051 ( 1.992 22.811 -15.660) 27.740======================= Grid point 369 (73/112) =======================q-point: ( 0.38 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.085 ( 8.588 6.702 -1.092) 10.948 2.139 ( 17.074 8.304 3.051) 19.230 2.574 ( 3.468 20.469 2.055) 20.862 2.809 ( 3.002 7.336 -3.579) 8.697 2.886 ( 0.735 0.890 -3.800) 3.971 3.041 ( 3.267 3.557 -0.653) 4.874 3.297 ( -1.794 4.460 0.902) 4.892 3.400 ( 2.061 0.683 1.099) 2.433 3.445 ( -0.084 3.300 -0.788) 3.394 4.437 ( 9.104 17.953 -2.595) 20.296 5.109 ( 1.126 -6.749 1.492) 7.003 5.183 ( 13.364 1.828 -0.595) 13.502 8.278 ( -17.394 2.919 -1.422) 17.694 9.402 ( 20.004 -49.212 0.819) 53.129 9.660 ( 27.064 -39.814 -0.562) 48.145 10.680 ( -8.614 -30.052 0.619) 31.269 11.455 ( -14.616 -36.877 -1.259) 39.688 12.075 ( -14.422 -20.426 0.981) 25.023 12.195 ( -12.566 -9.171 -0.017) 15.557 12.759 ( 0.855 -9.509 -1.174) 9.619 12.828 ( -2.153 12.110 1.272) 12.366 15.043 ( -2.741 9.329 -0.622) 9.743 15.553 ( 6.091 23.043 13.197) 27.244 16.065 ( 0.034 23.633 -11.562) 26.310======================= Grid point 370 (74/112) =======================q-point: ( 0.46 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.191 ( 2.511 7.467 -1.852) 8.093 2.410 ( 8.831 7.004 3.584) 11.827 2.612 ( 0.191 21.804 1.460) 21.854 2.846 ( 0.571 11.260 -2.126) 11.473 2.896 ( 0.570 -2.731 -4.827) 5.575 3.097 ( 2.363 5.743 -1.112) 6.309 3.224 ( -3.753 6.586 0.262) 7.585 3.424 ( 0.549 3.511 1.608) 3.900 3.447 ( -0.094 -0.660 -0.299) 0.731 4.569 ( 3.643 16.168 -2.953) 16.835 5.149 ( 1.712 -7.646 1.633) 8.004 5.365 ( 4.717 1.679 -0.439) 5.027 8.018 ( -7.330 5.916 -3.775) 10.147 9.816 ( 18.649 -42.957 0.328) 46.832 10.155 ( 19.052 -33.836 0.034) 38.831 10.427 ( -14.517 -49.966 1.109) 52.044 11.140 ( -14.246 -52.495 -1.478) 54.414 11.882 ( -4.807 -19.260 0.516) 19.858 12.014 ( -4.769 -8.083 1.053) 9.443 12.764 ( -0.038 -13.333 -1.482) 13.415 12.802 ( -0.600 17.273 0.770) 17.300 15.012 ( -0.622 12.822 -0.826) 12.864 15.626 ( 1.608 24.175 11.966) 27.023 16.065 ( 0.040 23.432 -8.910) 25.068======================= Grid point 380 (75/112) =======================q-point: ( 0.23 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 15.456 15.456 2.672) 22.020 1.709 ( 14.545 14.545 0.988) 20.594 2.729 ( 14.219 14.219 -1.445) 20.160 2.734 ( 2.603 2.603 -2.617) 4.517 2.779 ( 5.153 5.153 3.337) 8.016 2.949 ( 5.962 5.962 -1.463) 8.557 2.979 ( 4.622 4.622 -1.118) 6.631 3.419 ( 1.480 1.480 2.632) 3.363 3.602 ( 1.871 1.871 -6.525) 7.041 4.460 ( 14.810 14.810 -0.026) 20.945 4.550 ( 13.610 13.610 -1.054) 19.276 5.164 ( -7.864 -7.864 1.786) 11.264 8.287 ( -13.042 -13.042 2.727) 18.645 8.487 ( -6.492 -6.492 -0.579) 9.200 9.000 ( -13.698 -13.698 0.119) 19.372 10.619 ( -7.337 -7.337 2.742) 10.733 11.583 ( -19.978 -19.978 -1.725) 28.306 12.423 ( -23.747 -23.747 0.725) 33.591 12.537 ( 2.684 2.684 -3.766) 5.347 12.569 ( -12.623 -12.623 0.676) 17.864 13.003 ( 1.835 1.835 4.122) 4.871 15.222 ( -1.384 -1.384 -0.148) 1.963 15.484 ( 16.738 16.738 13.750) 27.374 16.274 ( 11.289 11.289 -17.011) 23.330======================= Grid point 381 (76/112) =======================q-point: ( 0.31 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 17.134 13.739 1.981) 22.052 2.023 ( 15.828 12.177 0.229) 19.971 2.769 ( 2.490 0.395 -4.739) 5.368 2.838 ( 4.214 13.506 3.794) 14.648 2.986 ( 6.365 9.776 -1.198) 11.727 3.062 ( 5.417 6.978 -0.573) 8.852 3.130 ( 10.433 -2.341 -0.268) 10.696 3.442 ( 0.929 2.825 2.624) 3.966 3.605 ( -1.385 5.673 -6.091) 8.438 4.651 ( 8.608 20.643 -0.770) 22.379 4.923 ( 18.589 5.128 -0.302) 19.286 5.019 ( -5.815 -7.087 1.445) 9.280 8.188 ( 3.053 -28.044 2.251) 28.299 8.530 ( 10.189 -24.689 -0.607) 26.715 8.674 ( -17.952 -13.892 -0.486) 22.704 10.444 ( -11.092 -15.279 1.527) 18.943 11.178 ( -21.097 -27.806 -1.058) 34.920 11.941 ( -23.552 -28.714 0.700) 37.144 12.287 ( -14.865 -9.499 -0.117) 17.641 12.538 ( -2.916 -12.194 -2.366) 12.759 13.046 ( 2.133 8.070 3.005) 8.871 15.218 ( 0.932 5.704 -0.498) 5.801 15.769 ( 11.916 17.180 12.495) 24.357 16.420 ( 4.014 14.107 -13.002) 19.600======================= Grid point 382 (77/112) =======================q-point: ( 0.38 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.272 ( 9.453 12.106 -0.836) 15.382 2.346 ( 15.715 12.458 1.352) 20.100 2.829 ( 3.075 0.747 -4.000) 5.100 2.927 ( 4.411 12.288 3.768) 13.589 3.069 ( 2.787 10.450 -1.674) 10.944 3.151 ( 3.947 7.862 -1.216) 8.881 3.300 ( 5.163 0.784 1.125) 5.342 3.454 ( 0.297 3.357 1.437) 3.664 3.560 ( -2.731 6.871 -3.987) 8.401 4.809 ( 6.866 18.494 -0.918) 19.748 4.952 ( -0.410 -8.504 1.059) 8.580 5.242 ( 12.806 4.151 -0.202) 13.463 8.266 ( -11.062 -5.942 -0.316) 12.561 8.453 ( 13.328 -44.548 0.489) 46.501 8.890 ( 24.442 -35.386 -0.517) 43.010 10.122 ( -22.656 -23.381 0.401) 32.560 10.727 ( -25.096 -35.155 -0.450) 43.196 11.556 ( -13.972 -31.052 0.810) 34.060 11.993 ( -13.770 -11.595 0.044) 18.002 12.466 ( -3.556 -18.994 -1.676) 19.396 13.080 ( 1.297 10.987 1.838) 11.215 15.249 ( 1.864 10.971 -0.846) 11.160 15.953 ( 6.618 17.063 11.730) 21.738 16.460 ( 0.689 15.798 -10.417) 18.936======================= Grid point 383 (78/112) =======================q-point: ( 0.46 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.390 ( 2.798 12.517 -1.886) 12.964 2.589 ( 7.371 11.083 0.568) 13.322 2.873 ( 1.149 1.139 -2.794) 3.229 2.996 ( 2.068 12.288 3.562) 12.960 3.094 ( -0.035 13.022 -0.927) 13.055 3.229 ( 3.563 8.971 -1.031) 9.708 3.326 ( -1.543 4.338 0.523) 4.634 3.467 ( 1.235 3.871 -1.088) 4.206 3.509 ( -2.184 4.697 -0.824) 5.245 4.904 ( 2.453 13.405 -0.240) 13.630 4.975 ( 1.476 -6.266 0.234) 6.442 5.416 ( 4.524 3.535 -0.125) 5.742 8.050 ( -6.421 -5.946 -1.816) 8.938 8.917 ( 28.814 -47.030 0.351) 55.156 9.448 ( 29.220 -35.831 -0.113) 46.235 9.566 ( -31.290 -31.619 -0.052) 44.483 10.181 ( -28.433 -42.685 -0.061) 51.288 11.392 ( -3.516 -29.918 0.901) 30.137 11.792 ( -5.537 -14.132 0.378) 15.183 12.415 ( -1.370 -21.548 -1.628) 21.653 13.097 ( 0.405 12.054 1.223) 12.123 15.279 ( 0.885 13.484 -1.003) 13.550 16.036 ( 1.981 17.092 11.176) 20.518 16.465 ( 0.015 16.366 -9.017) 18.685======================= Grid point 394 (79/112) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( 14.673 14.673 0.175) 20.752 2.306 ( 16.027 16.027 1.427) 22.710 2.804 ( 2.983 2.983 -4.610) 6.249 2.994 ( 4.493 4.493 4.031) 7.525 3.124 ( 3.623 3.623 -1.668) 5.388 3.128 ( 4.233 4.233 -0.430) 6.003 3.305 ( 13.693 13.693 -0.205) 19.365 3.488 ( 1.677 1.677 3.428) 4.169 3.679 ( 1.738 1.738 -6.848) 7.276 4.866 ( -7.070 -7.070 1.544) 10.117 5.015 ( 12.690 12.690 0.074) 17.947 5.073 ( 11.715 11.715 -0.706) 16.583 7.763 ( -12.696 -12.696 1.161) 17.992 8.229 ( -4.828 -4.828 -0.455) 6.844 8.363 ( -17.815 -17.815 0.028) 25.195 10.179 ( -12.909 -12.909 1.475) 18.316 10.633 ( -27.225 -27.225 -0.397) 38.505 11.342 ( -29.975 -29.975 0.278) 42.392 12.073 ( -12.902 -12.902 0.117) 18.247 12.246 ( -15.419 -15.419 -2.142) 21.911 13.177 ( 5.125 5.125 2.362) 7.624 15.342 ( 6.467 6.467 -0.859) 9.186 16.053 ( 11.480 11.480 10.963) 19.590 16.617 ( 6.297 6.297 -10.504) 13.771======================= Grid point 395 (80/112) =======================q-point: ( 0.38 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.547 ( 9.648 14.867 -0.150) 17.724 2.621 ( 14.740 14.916 0.535) 20.977 2.873 ( 3.577 3.452 -2.758) 5.685 3.077 ( 3.962 5.011 2.359) 6.810 3.200 ( 2.877 3.680 0.150) 4.674 3.231 ( 7.186 3.422 -1.297) 8.065 3.504 ( 0.522 3.275 2.854) 4.375 3.528 ( 7.318 14.873 0.502) 16.583 3.678 ( -1.531 4.508 -5.974) 7.639 4.755 ( -3.471 -9.963 1.178) 10.616 5.170 ( 5.827 16.207 -0.340) 17.226 5.342 ( 11.645 5.611 -0.053) 12.927 7.700 ( 4.790 -29.462 0.060) 29.849 8.025 ( -13.490 -17.944 0.027) 22.449 8.350 ( 16.349 -17.440 -0.031) 23.905 9.818 ( -25.843 -7.965 0.898) 27.057 10.084 ( -28.892 -29.762 0.118) 41.480 10.870 ( -15.141 -37.315 0.549) 40.273 11.747 ( -17.814 -12.717 -0.340) 21.890 12.020 ( -7.515 -25.284 -1.414) 26.415 13.252 ( 2.524 6.453 1.809) 7.162 15.458 ( 4.916 9.762 -1.166) 10.991 16.227 ( 6.219 10.781 9.934) 15.924 16.692 ( 1.925 8.029 -8.793) 12.062======================= Grid point 396 (81/112) =======================q-point: ( 0.46 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.670 ( 2.949 14.920 -1.209) 15.257 2.837 ( 5.545 13.053 -0.682) 14.198 2.936 ( 2.757 5.521 -0.319) 6.180 3.132 ( 1.382 4.289 1.722) 4.824 3.241 ( 1.130 5.255 2.554) 5.951 3.370 ( 4.908 3.796 -1.159) 6.312 3.510 ( 1.592 4.000 0.354) 4.319 3.577 ( -2.870 10.780 -1.891) 11.314 3.653 ( 0.126 11.800 -2.124) 11.990 4.728 ( 0.022 -12.667 0.907) 12.699 5.252 ( 2.248 15.395 -0.376) 15.563 5.500 ( 4.117 4.723 0.060) 6.266 7.707 ( -4.310 -26.291 0.021) 26.642 8.053 ( 12.769 -37.475 -1.204) 39.609 8.828 ( 30.112 -24.584 0.353) 38.875 9.257 ( -23.600 -2.529 0.282) 23.737 9.473 ( -32.616 -28.947 0.524) 43.611 10.717 ( -2.599 -37.403 1.221) 37.513 11.476 ( -7.716 -17.061 -0.213) 18.726 11.923 ( -2.443 -27.534 -1.457) 27.680 13.283 ( 0.733 6.952 1.509) 7.151 15.527 ( 1.812 11.193 -1.334) 11.417 16.306 ( 1.901 10.389 9.402) 14.140 16.711 ( 0.324 8.847 -7.924) 11.881======================= Grid point 408 (82/112) =======================q-point: ( 0.38 0.38 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.809 ( 10.163 10.163 1.233) 14.425 2.915 ( 13.801 13.801 0.590) 19.527 2.951 ( 4.412 4.412 -0.907) 6.305 3.183 ( 5.562 5.562 0.327) 7.872 3.270 ( 4.278 4.278 -2.529) 6.557 3.321 ( 5.082 5.082 1.689) 7.383 3.528 ( 0.401 0.401 3.561) 3.606 3.726 ( 0.412 0.412 -6.100) 6.128 3.808 ( 11.151 11.151 -0.140) 15.770 4.571 ( -7.895 -7.895 0.791) 11.194 5.431 ( 8.061 8.061 0.129) 11.400 5.457 ( 7.371 7.371 -0.082) 10.424 7.310 ( -10.558 -10.558 -0.582) 14.942 7.656 ( -16.334 -16.334 -0.331) 23.101 8.234 ( 5.609 5.609 0.440) 7.944 9.537 ( -26.123 -26.123 0.409) 36.946 9.688 ( -11.117 -11.117 1.903) 15.837 10.179 ( -26.505 -26.505 0.330) 37.485 11.512 ( -15.377 -15.377 -0.521) 21.753 11.514 ( -19.029 -19.029 -1.196) 26.938 13.344 ( 3.101 3.101 1.732) 4.715 15.622 ( 6.557 6.557 -1.482) 9.391 16.387 ( 5.622 5.622 8.593) 11.707 16.797 ( 3.064 3.064 -7.539) 8.696======================= Grid point 409 (83/112) =======================q-point: ( 0.46 0.38 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.933 ( 2.844 10.407 1.379) 10.876 3.003 ( 1.474 4.872 2.833) 5.826 3.155 ( 7.832 14.014 -1.014) 16.085 3.250 ( 1.304 8.254 -1.215) 8.444 3.343 ( 1.694 4.973 3.123) 6.112 3.430 ( 3.666 2.244 -0.144) 4.300 3.547 ( 2.938 1.215 0.700) 3.255 3.691 ( -3.489 2.539 -6.219) 7.570 3.946 ( 2.822 13.613 0.075) 13.903 4.471 ( -1.996 -12.782 0.316) 12.940 5.510 ( 1.880 10.238 0.059) 10.409 5.590 ( 3.707 4.039 0.117) 5.483 7.196 ( -3.058 -21.892 0.527) 22.111 7.476 ( -1.790 -20.565 -2.934) 20.850 8.526 ( 21.992 -5.791 0.636) 22.751 9.023 ( -26.176 -17.029 0.720) 31.236 9.306 ( -16.988 4.637 1.592) 17.681 9.967 ( -1.615 -36.262 1.574) 36.332 11.151 ( -10.392 -14.769 -0.598) 18.068 11.366 ( -4.032 -27.143 -1.037) 27.460 13.382 ( 0.888 3.322 1.666) 3.821 15.711 ( 2.295 7.243 -1.674) 7.780 16.458 ( 1.698 5.252 7.907) 9.643 16.831 ( 0.689 3.693 -6.890) 7.848======================= Grid point 422 (84/112) =======================q-point: ( 0.46 0.46 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.063 ( 2.957 2.957 4.911) 6.450 3.072 ( 1.972 1.972 4.587) 5.368 3.378 ( 6.670 6.670 3.207) 9.963 3.393 ( 4.023 4.023 -0.165) 5.692 3.440 ( 3.089 3.089 -5.197) 6.789 3.457 ( 1.186 1.186 2.430) 2.953 3.588 ( 3.642 3.642 -1.791) 5.453 3.698 ( -1.542 -1.542 -5.904) 6.294 4.138 ( 4.716 4.716 -0.303) 6.676 4.260 ( -6.601 -6.601 -0.135) 9.336 5.646 ( 2.773 2.773 0.151) 3.924 5.650 ( 2.415 2.415 0.141) 3.418 6.893 ( -8.125 -8.125 1.107) 11.543 7.239 ( -4.514 -4.514 -5.353) 8.331 8.548 ( 5.276 5.276 -0.236) 7.465 8.772 ( -8.742 -8.742 1.758) 12.488 9.363 ( -4.554 -4.554 2.583) 6.938 9.420 ( -10.283 -10.283 2.164) 14.703 10.928 ( -8.570 -8.570 -0.750) 12.144 10.950 ( -10.225 -10.225 -0.685) 14.477 13.423 ( 0.947 0.947 1.724) 2.183 15.808 ( 2.493 2.493 -1.884) 3.998 16.524 ( 1.560 1.560 7.103) 7.438 16.874 ( 0.914 0.914 -6.322) 6.453======================= Grid point 507 (85/112) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.561 ( -0.000 0.000 0.000) 0.000 0.561 ( 0.000 0.000 0.000) 0.000 1.313 ( -0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 2.566 ( -0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 6.011 ( -0.000 0.000 0.000) 0.000 8.652 ( 0.000 0.000 0.000) 0.000 8.652 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.629 ( -0.000 -0.000 0.000) 0.000 12.595 ( -0.000 -0.000 -0.000) 0.000 13.615 ( -0.000 0.000 0.000) 0.000 13.615 ( -0.000 0.000 0.000) 0.000 13.785 ( 0.000 0.000 0.000) 0.000 13.785 ( 0.000 0.000 0.000) 0.000 15.675 ( 0.000 0.000 0.000) 0.000 15.898 ( 0.000 0.000 0.000) 0.000======================= Grid point 509 (86/112) =======================q-point: ( 0.08 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.798 ( 19.446 0.000 0.000) 19.446 0.959 ( 30.958 0.000 0.000) 30.958 1.093 ( -10.489 0.000 0.000) 10.489 1.696 ( 3.906 0.000 0.000) 3.906 1.975 ( 22.776 0.000 0.000) 22.776 2.595 ( 2.885 0.000 0.000) 2.885 2.765 ( 16.210 0.000 0.000) 16.210 3.008 ( -6.215 0.000 0.000) 6.215 3.244 ( -0.734 0.000 0.000) 0.734 3.476 ( 16.326 0.000 0.000) 16.326 4.434 ( -27.168 0.000 0.000) 27.168 5.914 ( -9.084 0.000 0.000) 9.084 8.774 ( 12.151 0.000 0.000) 12.151 9.227 ( 11.731 0.000 0.000) 11.731 9.292 ( 14.946 0.000 0.000) 14.946 9.625 ( 1.033 0.000 0.000) 1.033 9.660 ( 77.071 0.000 0.000) 77.071 12.552 ( -3.978 0.000 -0.000) 3.978 13.589 ( -2.642 0.000 0.000) 2.642 13.733 ( -6.288 0.000 0.000) 6.288 13.748 ( -3.778 0.000 0.000) 3.778 13.808 ( 18.653 0.000 0.000) 18.653 15.409 ( -22.735 0.000 0.000) 22.735 15.832 ( -6.562 0.000 0.000) 6.562======================= Grid point 511 (87/112) =======================q-point: ( 0.15 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 5.876 0.000 0.000) 5.876 1.203 ( 19.966 0.000 0.000) 19.966 1.589 ( 30.595 0.000 0.000) 30.595 1.794 ( 5.505 0.000 0.000) 5.505 2.466 ( 26.013 0.000 0.000) 26.013 2.676 ( 5.117 0.000 0.000) 5.117 2.950 ( 0.664 0.000 0.000) 0.664 3.061 ( 11.706 0.000 0.000) 11.706 3.223 ( -1.357 0.000 0.000) 1.357 3.807 ( 9.300 0.000 0.000) 9.300 4.050 ( -4.058 0.000 0.000) 4.058 5.688 ( -12.839 0.000 0.000) 12.839 9.117 ( 21.861 0.000 0.000) 21.861 9.392 ( -6.615 0.000 0.000) 6.615 9.560 ( 21.491 0.000 0.000) 21.491 9.857 ( 21.205 0.000 0.000) 21.205 11.008 ( 53.334 0.000 0.000) 53.334 12.458 ( -4.873 0.000 -0.000) 4.873 13.470 ( -21.267 0.000 0.000) 21.267 13.511 ( -5.209 0.000 0.000) 5.209 13.635 ( -7.649 0.000 0.000) 7.649 14.273 ( 25.282 0.000 0.000) 25.282 15.010 ( -12.679 0.000 0.000) 12.679 15.645 ( -11.962 0.000 0.000) 11.962======================= Grid point 513 (88/112) =======================q-point: ( 0.23 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 16.676 0.000 0.000) 16.676 1.558 ( 15.600 0.000 0.000) 15.600 1.900 ( 4.956 0.000 0.000) 4.956 2.109 ( 20.627 0.000 0.000) 20.627 2.790 ( 6.097 0.000 0.000) 6.097 2.959 ( 22.042 0.000 0.000) 22.042 3.022 ( 5.669 0.000 0.000) 5.669 3.192 ( -1.749 0.000 0.000) 1.749 3.213 ( 4.532 0.000 0.000) 4.532 3.712 ( -5.155 0.000 0.000) 5.155 4.374 ( 22.723 0.000 0.000) 22.723 5.440 ( -11.351 0.000 0.000) 11.351 9.135 ( -18.749 0.000 0.000) 18.749 9.611 ( 27.249 0.000 0.000) 27.249 10.056 ( 27.973 0.000 0.000) 27.973 10.276 ( 19.519 0.000 0.000) 19.519 11.769 ( 24.859 0.000 0.000) 24.859 12.398 ( 0.263 0.000 0.000) 0.263 12.955 ( -27.672 0.000 0.000) 27.672 13.384 ( -7.565 0.000 0.000) 7.565 13.444 ( -11.690 0.000 0.000) 11.690 14.696 ( 15.780 0.000 0.000) 15.780 14.942 ( 3.830 0.000 -0.000) 3.830 15.374 ( -14.902 0.000 0.000) 14.902======================= Grid point 515 (89/112) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( 20.626 0.000 0.000) 20.626 1.818 ( 10.657 0.000 0.000) 10.657 1.984 ( 3.535 0.000 0.000) 3.535 2.386 ( 7.975 0.000 0.000) 7.975 2.908 ( 5.588 0.000 0.000) 5.588 3.117 ( 2.781 0.000 0.000) 2.781 3.156 ( -1.781 0.000 0.000) 1.781 3.166 ( -1.088 0.000 0.000) 1.088 3.383 ( 11.941 0.000 0.000) 11.941 3.749 ( 8.875 0.000 0.000) 8.875 4.807 ( 20.176 0.000 0.000) 20.176 5.276 ( -4.468 0.000 0.000) 4.468 8.673 ( -26.764 0.000 0.000) 26.764 10.161 ( 27.378 0.000 0.000) 27.378 10.615 ( 14.769 0.000 0.000) 14.769 10.644 ( 30.860 0.000 0.000) 30.860 12.032 ( 4.513 0.000 0.000) 4.513 12.460 ( -21.419 0.000 0.000) 21.419 12.518 ( 10.483 0.000 -0.000) 10.483 13.171 ( -15.932 0.000 0.000) 15.932 13.215 ( -9.294 0.000 0.000) 9.294 14.884 ( 3.695 0.000 0.000) 3.695 15.081 ( -12.310 0.000 -1.254) 12.374 15.081 ( 6.910 0.000 1.254) 7.023======================= Grid point 517 (90/112) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.983 ( 6.141 0.000 0.000) 6.141 2.039 ( 2.037 0.000 0.000) 2.037 2.069 ( 19.901 0.000 0.000) 19.901 2.473 ( 1.993 0.000 0.000) 1.993 3.003 ( 3.849 0.000 0.000) 3.849 3.084 ( -6.126 0.000 0.000) 6.126 3.125 ( -1.360 0.000 0.000) 1.360 3.141 ( 0.365 0.000 0.000) 0.365 3.523 ( 2.382 0.000 0.000) 2.382 3.980 ( 11.959 0.000 0.000) 11.959 5.147 ( 13.634 0.000 0.000) 13.634 5.266 ( 2.591 0.000 0.000) 2.591 8.146 ( -24.371 0.000 0.000) 24.371 10.656 ( 21.644 0.000 0.000) 21.644 10.863 ( 10.212 0.000 0.000) 10.212 11.257 ( 30.659 0.000 0.000) 30.659 12.074 ( 1.262 0.000 0.000) 1.262 12.116 ( -13.412 0.000 0.000) 13.412 12.711 ( 7.742 0.000 0.000) 7.742 12.812 ( -20.306 0.000 0.000) 20.306 13.028 ( -9.099 0.000 0.000) 9.099 14.829 ( -8.912 0.000 0.000) 8.912 14.897 ( -3.144 0.000 0.000) 3.144 15.241 ( 6.907 0.000 -0.000) 6.907======================= Grid point 519 (91/112) =======================q-point: ( 0.46 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.063 ( 2.007 0.000 0.000) 2.007 2.066 ( 0.659 0.000 0.000) 0.659 2.400 ( 11.347 0.000 0.000) 11.347 2.494 ( 0.419 0.000 0.000) 0.419 2.951 ( -5.931 0.000 0.000) 5.931 3.055 ( 1.364 0.000 0.000) 1.364 3.105 ( -0.515 0.000 -0.000) 0.515 3.144 ( 0.036 0.000 0.000) 0.036 3.527 ( -0.662 0.000 0.000) 0.662 4.156 ( 4.874 0.000 0.000) 4.874 5.325 ( 2.135 0.000 0.000) 2.135 5.332 ( 4.809 0.000 0.000) 4.809 7.790 ( -9.930 0.000 0.000) 9.930 10.970 ( 8.770 0.000 0.000) 8.770 11.008 ( 4.051 0.000 0.000) 4.051 11.843 ( 28.244 0.000 0.000) 28.244 11.932 ( -4.931 0.000 0.000) 4.931 12.096 ( 0.700 0.000 0.000) 0.700 12.368 ( -24.554 0.000 0.000) 24.554 12.811 ( 2.384 0.000 0.000) 2.384 12.886 ( -4.300 0.000 0.000) 4.300 14.705 ( -3.144 0.000 0.000) 3.144 14.840 ( -1.966 0.000 0.000) 1.966 15.337 ( 2.518 0.000 -0.000) 2.518======================= Grid point 535 (92/112) =======================q-point: ( 0.08 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( 9.000 9.000 0.000) 12.728 1.014 ( -3.682 -3.682 0.000) 5.207 1.352 ( 26.177 26.177 0.000) 37.020 1.797 ( 6.908 6.908 0.000) 9.770 2.118 ( 14.435 14.435 0.000) 20.415 2.622 ( 2.826 2.826 0.000) 3.997 2.907 ( 11.935 11.935 -0.000) 16.879 2.910 ( -5.567 -5.567 0.000) 7.873 3.430 ( 8.607 8.607 0.000) 12.173 3.487 ( 6.915 6.915 0.000) 9.780 4.247 ( -14.825 -14.825 0.000) 20.965 5.839 ( -7.322 -7.322 0.000) 10.355 8.668 ( 0.554 0.554 0.000) 0.784 9.033 ( -4.026 -4.026 0.000) 5.693 9.596 ( -2.068 -2.068 0.000) 2.925 9.714 ( 24.811 24.811 0.000) 35.087 10.420 ( 55.382 55.382 0.000) 78.322 12.499 ( -5.034 -5.034 -0.000) 7.119 13.467 ( -7.265 -7.265 0.000) 10.274 13.642 ( -7.275 -7.275 0.000) 10.288 13.721 ( -5.618 -5.618 0.000) 7.945 14.105 ( 23.681 23.681 0.000) 33.490 15.239 ( -13.754 -13.754 0.000) 19.452 15.772 ( -5.914 -5.914 0.000) 8.363======================= Grid point 537 (93/112) =======================q-point: ( 0.15 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( 8.207 2.391 0.000) 8.548 1.098 ( 20.587 -2.937 0.000) 20.795 1.868 ( 24.644 20.684 0.000) 32.174 1.927 ( 6.371 11.684 0.000) 13.308 2.496 ( 21.900 3.487 0.000) 22.176 2.705 ( 5.486 2.709 0.000) 6.118 2.845 ( -0.832 -6.208 0.000) 6.263 3.135 ( 9.400 6.632 0.000) 11.504 3.437 ( -1.127 16.101 0.000) 16.140 3.781 ( 8.542 -1.984 0.000) 8.769 4.037 ( 2.030 -0.717 0.000) 2.153 5.644 ( -11.634 -4.448 0.000) 12.455 8.861 ( 17.288 -17.298 0.000) 24.456 9.074 ( 6.173 -20.044 0.000) 20.973 9.519 ( -4.566 -3.044 0.000) 5.488 10.208 ( 23.415 22.070 0.000) 32.177 11.400 ( 39.856 30.507 0.000) 50.192 12.377 ( -6.415 -7.776 -0.000) 10.081 13.325 ( -7.382 -13.270 0.000) 15.184 13.400 ( -19.424 -6.772 0.000) 20.570 13.530 ( -11.113 -10.553 0.000) 15.326 14.621 ( 25.611 27.708 0.000) 37.732 15.035 ( -4.091 3.201 0.000) 5.195 15.605 ( -10.711 -3.922 0.000) 11.406======================= Grid point 539 (94/112) =======================q-point: ( 0.23 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( 16.803 3.764 0.000) 17.219 1.494 ( 18.364 -3.322 0.000) 18.663 2.048 ( 5.708 13.537 0.000) 14.691 2.283 ( 16.312 14.462 0.000) 21.799 2.799 ( 6.573 1.315 0.000) 6.703 2.866 ( 2.512 -8.235 0.000) 8.609 2.959 ( 20.545 -0.558 0.000) 20.553 3.256 ( 3.077 4.236 0.000) 5.235 3.403 ( -2.550 11.627 0.000) 11.904 3.764 ( 0.012 7.204 0.000) 7.204 4.380 ( 22.629 0.823 0.000) 22.644 5.411 ( -11.025 -2.944 0.000) 11.412 9.068 ( -11.927 -8.774 0.000) 14.807 9.296 ( 25.497 -26.409 0.000) 36.708 9.564 ( 13.019 -26.874 0.000) 29.862 10.616 ( 17.862 14.263 0.000) 22.858 11.957 ( 14.851 13.671 0.000) 20.186 12.303 ( 2.064 -8.018 0.000) 8.279 12.942 ( -23.784 -1.427 0.000) 23.827 13.166 ( -8.750 -16.572 0.000) 18.740 13.298 ( -12.813 -13.065 0.000) 18.299 15.031 ( 14.629 25.887 0.000) 29.734 15.078 ( 6.984 12.410 -0.000) 14.240 15.366 ( -12.798 0.284 0.000) 12.801======================= Grid point 541 (95/112) =======================q-point: ( 0.31 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 20.006 3.279 0.000) 20.273 1.803 ( 12.594 -0.348 0.000) 12.599 2.148 ( 4.383 14.878 0.000) 15.510 2.501 ( 6.259 10.174 0.000) 11.945 2.913 ( 5.106 0.969 -0.000) 5.198 2.918 ( 2.045 -9.013 0.000) 9.242 3.218 ( 0.630 4.315 0.000) 4.361 3.349 ( -2.234 7.979 0.000) 8.286 3.352 ( 10.496 -2.712 -0.000) 10.841 3.874 ( 10.070 12.784 0.000) 16.274 4.813 ( 20.146 0.682 0.000) 20.158 5.246 ( -4.745 -2.907 0.000) 5.564 8.678 ( -24.639 0.096 0.000) 24.639 9.831 ( 27.698 -29.776 0.000) 40.667 9.929 ( 20.976 -41.103 0.000) 46.146 10.928 ( 14.011 2.300 0.000) 14.199 12.026 ( -1.682 -5.815 0.000) 6.053 12.457 ( 7.103 -3.784 0.000) 8.048 12.527 ( -17.495 5.119 0.000) 18.229 12.992 ( -7.769 -16.004 0.000) 17.790 13.019 ( -15.251 -12.450 0.000) 19.687 15.086 ( -10.736 1.302 0.000) 10.815 15.236 ( 2.740 28.264 0.000) 28.397 15.254 ( 9.633 15.534 -0.000) 18.279======================= Grid point 543 (96/112) =======================q-point: ( 0.38 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.993 ( 6.827 1.663 0.000) 7.026 2.068 ( 17.029 3.309 0.000) 17.348 2.227 ( 4.504 14.705 0.000) 15.379 2.573 ( 1.930 9.167 0.000) 9.368 2.939 ( 0.327 -8.157 0.000) 8.163 2.992 ( 2.393 0.355 0.000) 2.419 3.163 ( -4.080 6.270 0.000) 7.481 3.322 ( -0.655 7.847 0.000) 7.875 3.492 ( 2.816 -3.081 0.000) 4.174 4.098 ( 10.980 11.653 0.000) 16.011 5.152 ( 13.629 0.621 0.000) 13.643 5.229 ( 2.236 -3.644 0.000) 4.275 8.184 ( -23.023 3.570 0.000) 23.298 10.329 ( 18.184 -41.476 0.000) 45.287 10.356 ( 24.304 -28.122 0.000) 37.168 11.180 ( 11.462 -15.829 0.000) 19.544 12.003 ( 0.049 -12.972 0.000) 12.972 12.253 ( -10.253 7.022 0.000) 12.427 12.440 ( -8.687 -20.240 0.000) 22.025 12.708 ( -15.600 -5.032 0.000) 16.392 12.916 ( 0.113 -6.999 0.000) 7.000 14.891 ( -7.788 5.217 0.000) 9.374 15.249 ( -1.231 29.417 0.000) 29.443 15.427 ( 7.221 16.488 -0.000) 18.000======================= Grid point 545 (97/112) =======================q-point: ( 0.46 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.080 ( 2.100 2.238 0.000) 3.069 2.223 ( 1.572 14.787 0.000) 14.871 2.412 ( 9.297 1.739 0.000) 9.458 2.596 ( 0.567 9.533 0.000) 9.550 2.940 ( -0.075 -7.564 0.000) 7.564 2.983 ( -2.701 3.371 0.000) 4.320 3.110 ( -0.701 4.929 0.000) 4.978 3.316 ( -0.109 8.201 0.000) 8.201 3.503 ( -0.438 -2.330 0.000) 2.371 4.259 ( 4.457 10.224 0.000) 11.154 5.284 ( 2.053 -4.081 0.000) 4.568 5.337 ( 4.810 0.603 0.000) 4.848 7.847 ( -9.419 5.465 0.000) 10.890 10.596 ( 7.540 -34.269 0.000) 35.088 10.730 ( 11.289 -22.490 0.000) 25.164 11.361 ( 5.636 -38.410 0.000) 38.821 12.045 ( 4.678 -17.994 0.000) 18.592 12.123 ( -2.848 -1.639 0.000) 3.286 12.214 ( -11.509 -30.806 0.000) 32.885 12.448 ( -8.643 14.571 0.000) 16.942 12.935 ( 0.783 -4.587 0.000) 4.653 14.790 ( -2.470 8.112 0.000) 8.480 15.218 ( -1.171 30.552 0.000) 30.575 15.526 ( 2.592 16.737 -0.000) 16.937======================= Grid point 563 (98/112) =======================q-point: ( 0.15 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( 10.420 10.420 0.000) 14.736 1.194 ( 12.162 12.162 0.000) 17.199 2.178 ( 12.019 12.019 0.000) 16.998 2.277 ( 19.112 19.112 0.000) 27.029 2.629 ( 10.476 10.476 0.000) 14.815 2.760 ( -2.311 -2.311 0.000) 3.268 2.779 ( 4.733 4.733 0.000) 6.694 3.274 ( 6.291 6.291 0.000) 8.896 3.611 ( -2.697 -2.697 0.000) 3.814 3.884 ( 13.669 13.669 0.000) 19.331 4.073 ( 7.433 7.433 0.000) 10.512 5.513 ( -8.613 -8.613 0.000) 12.180 8.654 ( -1.963 -1.963 0.000) 2.776 8.773 ( -9.213 -9.213 0.000) 13.029 9.421 ( -7.284 -7.284 0.000) 10.301 10.570 ( 13.621 13.621 0.000) 19.263 11.968 ( 24.312 24.312 0.000) 34.382 12.177 ( -11.493 -11.493 0.000) 16.254 13.074 ( -11.947 -11.947 0.000) 16.896 13.201 ( -15.157 -15.157 0.000) 21.435 13.263 ( -12.803 -12.803 0.000) 18.106 15.154 ( 21.490 21.490 0.000) 30.392 15.157 ( 9.032 9.032 -0.000) 12.774 15.514 ( -3.220 -3.220 0.000) 4.553======================= Grid point 565 (99/112) =======================q-point: ( 0.23 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.451 ( 16.354 10.216 0.000) 19.283 1.512 ( 17.999 5.877 0.000) 18.934 2.373 ( 7.959 18.059 0.000) 19.735 2.582 ( 10.852 13.808 0.000) 17.562 2.752 ( 1.600 -2.971 0.000) 3.375 2.850 ( 7.178 3.642 0.000) 8.049 2.937 ( 14.345 -1.020 0.000) 14.382 3.359 ( 2.163 5.430 0.000) 5.845 3.521 ( -4.458 1.558 0.000) 4.723 4.056 ( 6.851 20.371 0.000) 21.492 4.416 ( 22.162 3.161 0.000) 22.386 5.323 ( -9.827 -5.933 0.000) 11.480 8.706 ( 1.093 -23.829 0.000) 23.854 8.776 ( 13.420 -22.518 -0.000) 26.214 9.222 ( -12.053 -10.262 0.000) 15.830 10.745 ( 4.628 -0.591 0.000) 4.666 11.931 ( -12.187 -15.829 0.000) 19.977 12.346 ( 12.605 10.942 0.000) 16.692 12.834 ( -19.872 -13.980 0.000) 24.296 12.850 ( -10.341 -14.745 -0.000) 18.009 13.057 ( -8.817 -5.739 0.000) 10.520 15.258 ( -5.993 -1.352 0.000) 6.143 15.373 ( 12.075 16.139 0.000) 20.156 15.647 ( 11.835 24.069 -0.000) 26.821======================= Grid point 567 (100/112) =======================q-point: ( 0.31 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.805 ( 18.908 8.930 0.000) 20.910 1.847 ( 14.760 5.413 0.000) 15.721 2.507 ( 5.695 19.947 0.000) 20.744 2.706 ( 3.434 6.245 0.000) 7.127 2.813 ( 3.246 1.628 0.000) 3.631 2.957 ( 4.531 3.528 0.000) 5.743 3.225 ( 11.870 -4.751 0.000) 12.785 3.369 ( -0.600 5.435 0.000) 5.468 3.459 ( -1.760 3.977 0.000) 4.349 4.220 ( 9.584 20.690 0.000) 22.802 4.842 ( 19.874 2.511 0.000) 20.032 5.162 ( -5.435 -5.511 0.000) 7.740 8.634 ( -14.087 -7.345 0.000) 15.886 9.112 ( 6.862 -37.281 0.000) 37.907 9.146 ( 23.027 -35.818 0.000) 42.582 10.778 ( -1.135 -14.630 0.000) 14.674 11.695 ( -11.784 -24.554 0.000) 27.235 12.412 ( -7.006 -3.194 -0.000) 7.700 12.438 ( -19.696 -18.205 0.000) 26.821 12.728 ( -0.517 -10.693 0.000) 10.706 12.918 ( -5.280 5.650 0.000) 7.733 15.126 ( -6.067 3.110 0.000) 6.817 15.608 ( 11.129 18.564 0.000) 21.644 15.807 ( 4.237 26.475 -0.000) 26.812======================= Grid point 569 (101/112) =======================q-point: ( 0.38 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.073 ( 7.996 6.720 0.000) 10.445 2.173 ( 17.376 7.372 0.000) 18.876 2.598 ( 3.314 21.108 0.000) 21.367 2.768 ( 3.060 5.606 0.000) 6.386 2.851 ( 0.706 3.336 0.000) 3.410 3.032 ( 2.971 3.543 0.000) 4.624 3.296 ( -2.839 6.172 0.000) 6.793 3.414 ( 3.622 -3.772 0.000) 5.229 3.442 ( -0.209 4.680 0.000) 4.685 4.410 ( 8.820 18.787 0.000) 20.754 5.124 ( 1.147 -6.878 0.000) 6.974 5.177 ( 13.477 2.080 0.000) 13.636 8.263 ( -19.080 3.419 0.000) 19.383 9.411 ( 20.026 -49.187 0.000) 53.107 9.654 ( 27.318 -39.964 0.000) 48.409 10.687 ( -8.696 -30.183 0.000) 31.411 11.442 ( -14.602 -36.625 0.000) 39.429 12.086 ( -14.800 -20.665 0.000) 25.418 12.194 ( -11.701 -8.760 0.000) 14.617 12.746 ( 0.687 -11.258 0.000) 11.279 12.842 ( -2.558 13.933 0.000) 14.166 15.037 ( -2.922 9.242 0.000) 9.693 15.795 ( 7.472 18.903 0.000) 20.327 15.840 ( -0.183 27.560 -0.000) 27.560======================= Grid point 571 (102/112) =======================q-point: ( 0.46 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.172 ( 2.316 7.298 0.000) 7.656 2.451 ( 9.307 5.381 0.000) 10.751 2.628 ( -0.339 21.725 0.000) 21.727 2.822 ( 2.087 7.397 -0.000) 7.686 2.850 ( -0.692 3.529 0.000) 3.596 3.078 ( 1.715 5.820 0.000) 6.068 3.226 ( -3.161 6.250 0.000) 7.004 3.442 ( 0.058 4.718 0.000) 4.719 3.446 ( 0.291 -2.865 -0.000) 2.880 4.539 ( 3.566 17.189 0.000) 17.555 5.165 ( 1.758 -7.857 0.000) 8.051 5.360 ( 4.761 1.857 0.000) 5.111 7.980 ( -7.993 6.764 0.000) 10.471 9.819 ( 18.096 -42.727 0.000) 46.401 10.155 ( 19.403 -33.980 0.000) 39.130 10.439 ( -13.927 -50.573 0.000) 52.456 11.124 ( -14.485 -51.751 0.000) 53.740 11.887 ( -4.956 -19.072 0.000) 19.705 12.025 ( -4.497 -8.416 0.000) 9.542 12.749 ( -0.104 -13.773 0.000) 13.773 12.810 ( -0.764 17.856 0.000) 17.873 15.004 ( -0.666 12.784 0.000) 12.802 15.827 ( -0.591 28.363 0.000) 28.369 15.896 ( 2.590 18.737 -0.000) 18.915======================= Grid point 591 (103/112) =======================q-point: ( 0.23 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( 15.052 15.052 0.000) 21.287 1.720 ( 14.234 14.234 0.000) 20.130 2.693 ( 0.310 0.310 0.000) 0.438 2.714 ( 14.452 14.452 0.000) 20.438 2.844 ( 8.779 8.779 0.000) 12.415 2.921 ( 4.536 4.536 0.000) 6.414 2.968 ( 4.565 4.565 0.000) 6.455 3.447 ( 3.150 3.150 0.000) 4.454 3.529 ( -0.049 -0.049 -0.000) 0.069 4.460 ( 14.837 14.837 0.000) 20.983 4.540 ( 13.750 13.750 0.000) 19.446 5.182 ( -7.958 -7.958 0.000) 11.255 8.317 ( -13.338 -13.338 0.000) 18.862 8.481 ( -6.548 -6.548 0.000) 9.261 9.001 ( -13.796 -13.796 0.000) 19.511 10.648 ( -7.796 -7.796 0.000) 11.025 11.565 ( -19.669 -19.669 0.000) 27.816 12.431 ( -23.802 -23.802 0.000) 33.661 12.500 ( 2.816 2.816 0.000) 3.983 12.576 ( -12.681 -12.681 0.000) 17.933 13.043 ( 1.446 1.446 0.000) 2.045 15.220 ( -1.481 -1.481 0.000) 2.095 15.685 ( 14.939 14.939 0.000) 21.127 16.040 ( 14.666 14.666 0.000) 20.741======================= Grid point 593 (104/112) =======================q-point: ( 0.31 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( 14.926 12.150 0.000) 19.246 2.029 ( 17.243 13.423 0.000) 21.852 2.719 ( 2.572 0.272 0.000) 2.587 2.882 ( 5.039 15.878 0.000) 16.658 2.974 ( 4.602 8.835 0.000) 9.962 3.055 ( 4.957 6.624 0.000) 8.273 3.127 ( 11.977 -3.246 0.000) 12.409 3.481 ( 0.273 5.124 0.000) 5.131 3.527 ( -0.176 2.953 -0.000) 2.958 4.644 ( 8.372 21.185 0.000) 22.779 4.920 ( 18.946 5.423 0.000) 19.706 5.033 ( -6.217 -7.383 0.000) 9.652 8.212 ( 2.721 -28.799 0.000) 28.928 8.525 ( 10.743 -24.821 0.000) 27.046 8.668 ( -18.891 -13.171 0.000) 23.029 10.460 ( -11.782 -15.295 0.000) 19.307 11.167 ( -20.749 -27.439 0.000) 34.401 11.949 ( -23.526 -28.993 0.000) 37.337 12.285 ( -14.885 -8.993 0.000) 17.391 12.514 ( -2.471 -12.484 0.000) 12.726 13.076 ( 1.517 7.865 0.000) 8.010 15.213 ( 0.715 5.523 0.000) 5.569 15.949 ( 11.445 15.372 0.000) 19.165 16.235 ( 5.696 16.458 0.000) 17.416======================= Grid point 595 (105/112) =======================q-point: ( 0.38 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.263 ( 8.748 12.394 0.000) 15.170 2.361 ( 15.405 11.629 0.000) 19.301 2.787 ( 3.770 1.406 0.000) 4.024 2.977 ( 4.431 13.446 0.000) 14.157 3.045 ( 2.939 10.405 0.000) 10.812 3.136 ( 3.499 7.318 0.000) 8.111 3.311 ( 5.455 0.282 0.000) 5.462 3.465 ( -1.596 6.388 0.000) 6.584 3.521 ( -0.407 3.394 -0.000) 3.418 4.801 ( 7.020 19.779 0.000) 20.988 4.963 ( -0.761 -9.254 0.000) 9.286 5.240 ( 12.874 4.296 0.000) 13.572 8.262 ( -13.278 -5.261 0.000) 14.282 8.459 ( 14.478 -45.011 0.000) 47.282 8.884 ( 24.720 -35.196 0.000) 43.010 10.126 ( -23.098 -23.381 0.000) 32.866 10.723 ( -24.819 -34.745 0.000) 42.699 11.565 ( -13.898 -31.144 0.000) 34.104 11.993 ( -13.569 -11.738 0.000) 17.942 12.448 ( -3.446 -18.943 0.000) 19.254 13.099 ( 0.836 11.009 0.000) 11.040 15.240 ( 1.729 10.822 0.000) 10.959 16.132 ( 6.988 14.667 0.000) 16.246 16.294 ( 1.004 18.072 0.000) 18.099======================= Grid point 597 (106/112) =======================q-point: ( 0.46 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( 2.487 12.679 0.000) 12.920 2.595 ( 6.930 9.613 0.000) 11.850 2.844 ( 1.552 2.741 0.000) 3.150 3.037 ( 1.316 14.670 0.000) 14.729 3.091 ( 1.450 12.132 0.000) 12.218 3.206 ( 3.521 8.604 0.000) 9.297 3.331 ( -2.373 4.580 0.000) 5.159 3.443 ( -0.202 4.349 0.000) 4.353 3.513 ( -0.241 2.730 0.000) 2.741 4.902 ( 2.798 18.630 0.000) 18.839 4.977 ( 1.126 -10.980 0.000) 11.038 5.415 ( 4.543 3.672 0.000) 5.841 8.031 ( -6.706 -4.806 0.000) 8.250 8.921 ( 28.548 -47.493 0.000) 55.413 9.447 ( 29.352 -35.709 0.000) 46.224 9.566 ( -31.345 -31.950 0.000) 44.758 10.180 ( -28.314 -42.121 0.000) 50.753 11.401 ( -3.495 -29.724 0.000) 29.929 11.796 ( -5.433 -14.473 0.000) 15.459 12.398 ( -1.395 -21.540 0.000) 21.586 13.110 ( 0.248 12.239 0.000) 12.241 15.268 ( 0.848 13.339 0.000) 13.366 16.224 ( 2.324 14.013 0.000) 14.204 16.298 ( -0.115 19.033 -0.000) 19.033======================= Grid point 619 (107/112) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.299 ( 14.591 14.591 0.000) 20.634 2.323 ( 15.745 15.745 0.000) 22.267 2.755 ( 3.326 3.326 0.000) 4.704 3.044 ( 2.577 2.577 0.000) 3.644 3.107 ( 3.657 3.657 0.000) 5.171 3.118 ( 5.895 5.895 0.000) 8.337 3.303 ( 13.773 13.773 0.000) 19.478 3.558 ( 2.526 2.526 0.000) 3.573 3.570 ( 1.254 1.254 -0.000) 1.773 4.882 ( -7.363 -7.363 0.000) 10.413 5.016 ( 12.713 12.713 0.000) 17.978 5.065 ( 12.036 12.036 0.000) 17.021 7.775 ( -13.248 -13.248 0.000) 18.736 8.224 ( -4.607 -4.607 0.000) 6.516 8.363 ( -17.773 -17.773 0.000) 25.135 10.195 ( -12.987 -12.987 0.000) 18.366 10.629 ( -26.921 -26.921 0.000) 38.073 11.345 ( -30.107 -30.107 0.000) 42.577 12.074 ( -13.098 -13.098 0.000) 18.524 12.224 ( -15.046 -15.046 0.000) 21.278 13.202 ( 4.808 4.808 0.000) 6.800 15.333 ( 6.281 6.281 0.000) 8.882 16.207 ( 10.589 10.589 0.000) 14.975 16.468 ( 7.629 7.629 0.000) 10.789======================= Grid point 621 (108/112) =======================q-point: ( 0.38 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.546 ( 9.211 15.341 0.000) 17.894 2.626 ( 13.942 14.769 0.000) 20.310 2.845 ( 5.333 4.177 0.000) 6.774 3.102 ( 3.134 3.095 0.000) 4.405 3.202 ( 5.980 1.332 0.000) 6.127 3.220 ( 4.648 7.262 0.000) 8.622 3.524 ( 6.681 15.206 0.000) 16.609 3.575 ( -0.634 1.948 0.000) 2.049 3.581 ( 0.640 5.378 -0.000) 5.416 4.767 ( -3.666 -10.175 0.000) 10.815 5.166 ( 5.769 16.601 0.000) 17.575 5.341 ( 11.771 5.633 0.000) 13.049 7.701 ( 4.276 -29.889 0.000) 30.193 8.025 ( -13.675 -17.822 0.000) 22.464 8.349 ( 16.637 -17.167 0.000) 23.906 9.827 ( -26.353 -7.461 0.000) 27.389 10.085 ( -28.652 -29.565 0.000) 41.171 10.876 ( -14.725 -37.503 0.000) 40.290 11.743 ( -17.821 -12.953 0.000) 22.031 12.006 ( -7.431 -25.074 0.000) 26.152 13.270 ( 2.302 6.427 0.000) 6.827 15.446 ( 4.785 9.583 0.000) 10.711 16.370 ( 5.960 9.358 0.000) 11.095 16.562 ( 2.453 9.389 0.000) 9.704======================= Grid point 623 (109/112) =======================q-point: ( 0.46 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.657 ( 2.517 15.552 0.000) 15.755 2.831 ( 5.746 13.922 0.000) 15.061 2.932 ( 2.531 5.664 0.000) 6.204 3.144 ( 0.991 2.150 0.000) 2.367 3.297 ( 2.567 8.461 0.000) 8.842 3.343 ( 7.498 3.546 -0.000) 8.294 3.500 ( -5.091 7.613 0.000) 9.158 3.555 ( -0.916 1.555 -0.000) 1.804 3.640 ( 1.994 15.911 0.000) 16.035 4.738 ( -0.045 -13.009 0.000) 13.009 5.248 ( 2.251 15.802 0.000) 15.961 5.501 ( 4.135 4.779 0.000) 6.320 7.708 ( -4.245 -25.738 0.000) 26.086 8.041 ( 12.158 -38.330 0.000) 40.212 8.831 ( 30.137 -24.345 0.000) 38.742 9.259 ( -23.624 -1.938 0.000) 23.703 9.478 ( -32.400 -28.831 0.000) 43.370 10.730 ( -2.403 -37.254 0.000) 37.332 11.474 ( -7.654 -17.325 0.000) 18.941 11.908 ( -2.496 -27.362 0.000) 27.476 13.298 ( 0.654 7.069 0.000) 7.099 15.513 ( 1.767 11.002 0.000) 11.143 16.446 ( 1.895 8.530 -0.000) 8.738 16.586 ( 0.417 10.408 0.000) 10.416======================= Grid point 647 (110/112) =======================q-point: ( 0.38 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.823 ( 11.048 11.048 0.000) 15.624 2.921 ( 13.966 13.966 0.000) 19.751 2.942 ( 5.527 5.527 0.000) 7.817 3.187 ( 5.130 5.130 0.000) 7.255 3.243 ( 3.570 3.570 0.000) 5.049 3.341 ( 5.211 5.211 0.000) 7.370 3.593 ( -0.149 -0.149 0.000) 0.210 3.632 ( 0.851 0.851 -0.000) 1.204 3.807 ( 11.105 11.105 0.000) 15.705 4.579 ( -8.131 -8.131 0.000) 11.500 5.432 ( 8.067 8.067 0.000) 11.409 5.456 ( 7.482 7.482 0.000) 10.581 7.304 ( -10.656 -10.656 0.000) 15.070 7.653 ( -16.946 -16.946 0.000) 23.966 8.238 ( 5.799 5.799 0.000) 8.200 9.542 ( -25.985 -25.985 0.000) 36.748 9.708 ( -10.903 -10.903 0.000) 15.420 10.182 ( -26.245 -26.245 0.000) 37.116 11.502 ( -18.875 -18.875 0.000) 26.693 11.507 ( -15.488 -15.488 0.000) 21.903 13.362 ( 3.061 3.061 0.000) 4.328 15.607 ( 6.414 6.414 0.000) 9.070 16.509 ( 4.892 4.892 -0.000) 6.919 16.686 ( 3.764 3.764 0.000) 5.323======================= Grid point 649 (111/112) =======================q-point: ( 0.46 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.948 ( 2.511 12.741 0.000) 12.986 3.048 ( 3.556 5.489 0.000) 6.540 3.124 ( 5.561 14.673 0.000) 15.692 3.231 ( 0.436 7.154 0.000) 7.167 3.396 ( 9.105 2.068 0.000) 9.337 3.427 ( 3.063 4.867 -0.000) 5.751 3.575 ( -1.230 0.405 0.000) 1.295 3.596 ( -4.278 2.729 -0.000) 5.075 3.947 ( 3.004 13.340 0.000) 13.674 4.475 ( -2.186 -13.072 0.000) 13.253 5.510 ( 1.887 10.342 0.000) 10.512 5.591 ( 3.730 4.054 0.000) 5.509 7.201 ( -2.225 -21.649 0.000) 21.763 7.447 ( -3.245 -21.697 0.000) 21.938 8.532 ( 21.858 -5.870 0.000) 22.633 9.030 ( -25.908 -16.825 0.000) 30.892 9.322 ( -16.968 5.301 0.000) 17.777 9.983 ( -1.215 -36.005 0.000) 36.025 11.145 ( -10.293 -14.909 0.000) 18.117 11.355 ( -4.110 -26.904 0.000) 27.216 13.399 ( 0.869 3.377 0.000) 3.487 15.693 ( 2.241 7.087 0.000) 7.433 16.570 ( 1.483 4.235 -0.000) 4.488 16.729 ( 0.895 4.527 0.000) 4.615======================= Grid point 675 (112/112) =======================q-point: ( 0.46 0.46 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.124 ( 3.883 3.883 0.000) 5.491 3.131 ( 3.097 3.097 0.000) 4.380 3.335 ( 5.950 5.950 0.000) 8.415 3.376 ( 2.415 2.415 -0.000) 3.415 3.470 ( 7.697 7.697 0.000) 10.886 3.496 ( 2.020 2.020 -0.000) 2.856 3.573 ( -0.394 -0.394 0.000) 0.557 3.607 ( -1.843 -1.843 -0.000) 2.606 4.135 ( 4.698 4.698 0.000) 6.644 4.259 ( -6.782 -6.782 0.000) 9.591 5.648 ( 2.776 2.776 0.000) 3.926 5.652 ( 2.432 2.432 0.000) 3.439 6.905 ( -7.888 -7.888 0.000) 11.155 7.185 ( -5.478 -5.478 0.000) 7.747 8.544 ( 4.196 4.196 0.000) 5.934 8.791 ( -7.655 -7.655 0.000) 10.825 9.390 ( -4.448 -4.448 0.000) 6.291 9.442 ( -9.794 -9.794 0.000) 13.850 10.920 ( -8.503 -8.503 0.000) 12.025 10.942 ( -10.228 -10.228 0.000) 14.465 13.441 ( 0.961 0.961 0.000) 1.359 15.788 ( 2.434 2.434 0.000) 3.442 16.623 ( 1.236 1.236 -0.000) 1.749 16.782 ( 1.176 1.176 0.000) 1.663=================== 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 3/24336 10.0 827.480 827.480 350.872 0.000 -0.000 0.000 3/24336 20.0 424.354 424.354 83.013 0.000 -0.000 0.000 3/24336 30.0 218.974 218.974 23.399 0.000 -0.000 0.000 3/24336 40.0 142.972 142.972 12.253 0.000 -0.000 0.000 3/24336 50.0 104.633 104.633 8.389 0.000 -0.000 0.000 3/24336 60.0 81.689 81.689 6.452 0.000 -0.000 0.000 3/24336 70.0 66.357 66.357 5.258 0.000 -0.000 0.000 3/24336 80.0 55.383 55.383 4.433 0.000 -0.000 0.000 3/24336 90.0 47.187 47.187 3.825 0.000 -0.000 0.000 3/24336 100.0 40.890 40.890 3.357 0.000 -0.000 0.000 3/24336 110.0 35.946 35.946 2.988 0.000 -0.000 0.000 3/24336 120.0 31.993 31.993 2.691 0.000 -0.000 0.000 3/24336 130.0 28.783 28.783 2.448 0.000 -0.000 0.000 3/24336 140.0 26.137 26.137 2.245 0.000 -0.000 0.000 3/24336 150.0 23.926 23.926 2.074 0.000 -0.000 0.000 3/24336 160.0 22.057 22.057 1.928 0.000 -0.000 0.000 3/24336 170.0 20.459 20.459 1.802 0.000 -0.000 0.000 3/24336 180.0 19.079 19.079 1.692 0.000 -0.000 0.000 3/24336 190.0 17.876 17.876 1.596 0.000 -0.000 0.000 3/24336 200.0 16.819 16.819 1.511 0.000 -0.000 0.000 3/24336 210.0 15.883 15.883 1.434 0.000 -0.000 0.000 3/24336 220.0 15.048 15.048 1.366 0.000 -0.000 0.000 3/24336 230.0 14.300 14.300 1.304 0.000 -0.000 0.000 3/24336 240.0 13.624 13.624 1.248 0.000 -0.000 0.000 3/24336 250.0 13.011 13.011 1.196 0.000 -0.000 0.000 3/24336 260.0 12.453 12.453 1.149 0.000 -0.000 0.000 3/24336 270.0 11.943 11.943 1.106 0.000 -0.000 0.000 3/24336 280.0 11.473 11.473 1.066 0.000 -0.000 0.000 3/24336 290.0 11.041 11.041 1.029 0.000 -0.000 0.000 3/24336 300.0 10.641 10.641 0.994 0.000 -0.000 0.000 3/24336 310.0 10.270 10.270 0.962 0.000 -0.000 0.000 3/24336 320.0 9.924 9.924 0.932 0.000 -0.000 0.000 3/24336 330.0 9.602 9.602 0.903 0.000 -0.000 0.000 3/24336 340.0 9.300 9.300 0.877 0.000 -0.000 0.000 3/24336 350.0 9.018 9.018 0.852 0.000 -0.000 0.000 3/24336 360.0 8.752 8.752 0.828 0.000 -0.000 0.000 3/24336 370.0 8.503 8.503 0.806 0.000 -0.000 0.000 3/24336 380.0 8.267 8.267 0.785 0.000 -0.000 0.000 3/24336 390.0 8.044 8.044 0.765 0.000 -0.000 0.000 3/24336 400.0 7.834 7.834 0.746 0.000 -0.000 0.000 3/24336 410.0 7.634 7.634 0.728 0.000 -0.000 0.000 3/24336 420.0 7.445 7.445 0.711 0.000 -0.000 0.000 3/24336 430.0 7.264 7.264 0.694 0.000 -0.000 0.000 3/24336 440.0 7.093 7.093 0.679 0.000 -0.000 0.000 3/24336 450.0 6.930 6.930 0.664 0.000 -0.000 0.000 3/24336 460.0 6.774 6.774 0.650 0.000 -0.000 0.000 3/24336 470.0 6.625 6.625 0.636 0.000 -0.000 0.000 3/24336 480.0 6.482 6.482 0.623 0.000 -0.000 0.000 3/24336 490.0 6.346 6.346 0.610 0.000 -0.000 0.000 3/24336 500.0 6.216 6.216 0.598 0.000 -0.000 0.000 3/24336 510.0 6.090 6.090 0.587 0.000 -0.000 0.000 3/24336 520.0 5.970 5.970 0.576 0.000 -0.000 0.000 3/24336 530.0 5.855 5.855 0.565 0.000 -0.000 0.000 3/24336 540.0 5.744 5.744 0.554 0.000 -0.000 0.000 3/24336 550.0 5.637 5.637 0.545 0.000 -0.000 0.000 3/24336 560.0 5.534 5.534 0.535 0.000 -0.000 0.000 3/24336 570.0 5.435 5.435 0.526 0.000 -0.000 0.000 3/24336 580.0 5.339 5.339 0.517 0.000 -0.000 0.000 3/24336 590.0 5.247 5.247 0.508 0.000 -0.000 0.000 3/24336 600.0 5.158 5.158 0.500 0.000 -0.000 0.000 3/24336 610.0 5.072 5.072 0.492 0.000 -0.000 0.000 3/24336 620.0 4.989 4.989 0.484 0.000 -0.000 0.000 3/24336 630.0 4.908 4.908 0.476 0.000 -0.000 0.000 3/24336 640.0 4.830 4.830 0.469 0.000 -0.000 0.000 3/24336 650.0 4.755 4.755 0.462 0.000 -0.000 0.000 3/24336 660.0 4.682 4.682 0.455 0.000 -0.000 0.000 3/24336 670.0 4.611 4.611 0.448 0.000 -0.000 0.000 3/24336 680.0 4.542 4.542 0.442 0.000 -0.000 0.000 3/24336 690.0 4.476 4.476 0.435 0.000 -0.000 0.000 3/24336 700.0 4.411 4.411 0.429 0.000 -0.000 0.000 3/24336 710.0 4.348 4.348 0.423 0.000 -0.000 0.000 3/24336 720.0 4.287 4.287 0.417 0.000 -0.000 0.000 3/24336 730.0 4.228 4.228 0.412 0.000 -0.000 0.000 3/24336 740.0 4.170 4.170 0.406 0.000 -0.000 0.000 3/24336 750.0 4.114 4.114 0.401 0.000 -0.000 0.000 3/24336 760.0 4.059 4.059 0.396 0.000 -0.000 0.000 3/24336 770.0 4.006 4.006 0.391 0.000 -0.000 0.000 3/24336 780.0 3.954 3.954 0.386 0.000 -0.000 0.000 3/24336 790.0 3.903 3.903 0.381 0.000 -0.000 0.000 3/24336 800.0 3.854 3.854 0.376 0.000 -0.000 0.000 3/24336 810.0 3.806 3.806 0.371 0.000 -0.000 0.000 3/24336 820.0 3.759 3.759 0.367 0.000 -0.000 0.000 3/24336 830.0 3.714 3.714 0.363 0.000 -0.000 0.000 3/24336 840.0 3.669 3.669 0.358 0.000 -0.000 0.000 3/24336 850.0 3.626 3.626 0.354 0.000 -0.000 0.000 3/24336 860.0 3.583 3.583 0.350 0.000 -0.000 0.000 3/24336 870.0 3.542 3.542 0.346 0.000 -0.000 0.000 3/24336 880.0 3.501 3.501 0.342 0.000 -0.000 0.000 3/24336 890.0 3.462 3.462 0.338 0.000 -0.000 0.000 3/24336 900.0 3.423 3.423 0.335 0.000 -0.000 0.000 3/24336 910.0 3.385 3.385 0.331 0.000 -0.000 0.000 3/24336 920.0 3.348 3.348 0.328 0.000 -0.000 0.000 3/24336 930.0 3.312 3.312 0.324 0.000 -0.000 0.000 3/24336 940.0 3.276 3.276 0.321 0.000 -0.000 0.000 3/24336 950.0 3.242 3.242 0.317 0.000 -0.000 0.000 3/24336 960.0 3.208 3.208 0.314 0.000 -0.000 0.000 3/24336 970.0 3.175 3.175 0.311 0.000 -0.000 0.000 3/24336 980.0 3.142 3.142 0.308 0.000 -0.000 0.000 3/24336 990.0 3.110 3.110 0.305 0.000 -0.000 0.000 3/24336 1000.0 3.079 3.079 0.302 0.000 -0.000 0.000 3/24336Thermal conductivity related properties were written into "kappa-m13136.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:45:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|