# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3d627d77-4705-42a6-b0ca-cb7214f7aaab/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 YBi2IO4 / P4/mmm (123) / materials id 551816](https://mdr.nims.go.jp/datasets/414db8e9-77b0-42c1-843f-de3c7a135010) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:50:34]-------------------------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 3.895413370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895413370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.483492630000001Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.73986464999698 208.980 2 Bi 0.50000000000000 0.50000000000000 0.26013535000302 208.980 *3 O 0.00000000000000 0.50000000000000 0.85671206518205 15.999 4 O 0.00000000000000 0.50000000000000 0.14328793481795 15.999 5 O 0.50000000000000 0.00000000000000 0.85671206518205 15.999 6 O 0.50000000000000 0.00000000000000 0.14328793481795 15.999 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.895413370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895413370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.483492630000001Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.73986464999698 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.26013535000302 208.980 > 2 *3 O 0.00000000000000 0.50000000000000 0.85671206518205 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.14328793481795 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.85671206518205 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.14328793481795 15.999 > 6 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.686240110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.686240110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.966985260000001Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.36993232499849 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.36993232499849 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.36993232499849 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.36993232499849 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.36993232499849 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.36993232499849 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.36993232499849 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.36993232499849 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.36993232499849 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.86993232499849 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.86993232499849 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.86993232499849 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.86993232499849 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.86993232499849 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.86993232499849 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.86993232499849 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.86993232499849 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.86993232499849 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.13006767500151 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.13006767500151 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.13006767500151 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.13006767500151 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.13006767500151 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.13006767500151 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.13006767500151 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.13006767500151 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.13006767500151 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.63006767500151 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.63006767500151 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.63006767500151 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.63006767500151 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.63006767500151 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.63006767500151 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.63006767500151 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.63006767500151 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.63006767500151 208.980 > 2 *37 O 0.00000000000000 0.16666666666667 0.42835603259102 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.42835603259102 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.42835603259102 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.42835603259102 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.42835603259102 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.42835603259102 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.42835603259102 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.42835603259102 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.42835603259102 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.92835603259102 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.92835603259102 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.92835603259102 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.92835603259102 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.92835603259102 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.92835603259102 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.92835603259102 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.92835603259102 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.92835603259102 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.07164396740898 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.07164396740898 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.07164396740898 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.07164396740898 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.07164396740898 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.07164396740898 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.07164396740898 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.07164396740898 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.07164396740898 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.57164396740898 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.57164396740898 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.57164396740898 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.57164396740898 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.57164396740898 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.57164396740898 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.57164396740898 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.57164396740898 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.57164396740898 15.999 > 4 73 O 0.16666666666667 0.00000000000000 0.42835603259102 15.999 > 5 74 O 0.50000000000000 0.00000000000000 0.42835603259102 15.999 > 5 75 O 0.83333333333333 0.00000000000000 0.42835603259102 15.999 > 5 76 O 0.16666666666667 0.33333333333333 0.42835603259102 15.999 > 5 77 O 0.50000000000000 0.33333333333333 0.42835603259102 15.999 > 5 78 O 0.83333333333333 0.33333333333333 0.42835603259102 15.999 > 5 79 O 0.16666666666667 0.66666666666667 0.42835603259102 15.999 > 5 80 O 0.50000000000000 0.66666666666667 0.42835603259102 15.999 > 5 81 O 0.83333333333333 0.66666666666667 0.42835603259102 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.92835603259102 15.999 > 5 83 O 0.50000000000000 0.00000000000000 0.92835603259102 15.999 > 5 84 O 0.83333333333333 0.00000000000000 0.92835603259102 15.999 > 5 85 O 0.16666666666667 0.33333333333333 0.92835603259102 15.999 > 5 86 O 0.50000000000000 0.33333333333333 0.92835603259102 15.999 > 5 87 O 0.83333333333333 0.33333333333333 0.92835603259102 15.999 > 5 88 O 0.16666666666667 0.66666666666667 0.92835603259102 15.999 > 5 89 O 0.50000000000000 0.66666666666667 0.92835603259102 15.999 > 5 90 O 0.83333333333333 0.66666666666667 0.92835603259102 15.999 > 5 91 O 0.16666666666667 0.00000000000000 0.07164396740898 15.999 > 6 92 O 0.50000000000000 0.00000000000000 0.07164396740898 15.999 > 6 93 O 0.83333333333333 0.00000000000000 0.07164396740898 15.999 > 6 94 O 0.16666666666667 0.33333333333333 0.07164396740898 15.999 > 6 95 O 0.50000000000000 0.33333333333333 0.07164396740898 15.999 > 6 96 O 0.83333333333333 0.33333333333333 0.07164396740898 15.999 > 6 97 O 0.16666666666667 0.66666666666667 0.07164396740898 15.999 > 6 98 O 0.50000000000000 0.66666666666667 0.07164396740898 15.999 > 6 99 O 0.83333333333333 0.66666666666667 0.07164396740898 15.999 > 6 100 O 0.16666666666667 0.00000000000000 0.57164396740898 15.999 > 6 101 O 0.50000000000000 0.00000000000000 0.57164396740898 15.999 > 6 102 O 0.83333333333333 0.00000000000000 0.57164396740898 15.999 > 6 103 O 0.16666666666667 0.33333333333333 0.57164396740898 15.999 > 6 104 O 0.50000000000000 0.33333333333333 0.57164396740898 15.999 > 6 105 O 0.83333333333333 0.33333333333333 0.57164396740898 15.999 > 6 106 O 0.16666666666667 0.66666666666667 0.57164396740898 15.999 > 6 107 O 0.50000000000000 0.66666666666667 0.57164396740898 15.999 > 6 108 O 0.83333333333333 0.66666666666667 0.57164396740898 15.999 > 6 *109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 7 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 7 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 7 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 7 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 7 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 7 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 7 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 7 118 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 7 119 Y 0.33333333333333 0.00000000000000 0.50000000000000 88.906 > 7 120 Y 0.66666666666667 0.00000000000000 0.50000000000000 88.906 > 7 121 Y 0.00000000000000 0.33333333333333 0.50000000000000 88.906 > 7 122 Y 0.33333333333333 0.33333333333333 0.50000000000000 88.906 > 7 123 Y 0.66666666666667 0.33333333333333 0.50000000000000 88.906 > 7 124 Y 0.00000000000000 0.66666666666667 0.50000000000000 88.906 > 7 125 Y 0.33333333333333 0.66666666666667 0.50000000000000 88.906 > 7 126 Y 0.66666666666667 0.66666666666667 0.50000000000000 88.906 > 7 *127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 8 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 8 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 8 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 8 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 8 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 8 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 8 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 8 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 8 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 8 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 8 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 8 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 8 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 8 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 8 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 8 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 8 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.7021339 0.0000000 0.0000000 0.0000000 7.7021339 0.0000000 0.0000000 0.0000000 6.1468052-------------------------- Born effective charges -------------------------- 1 Bi 5.4072979 0.0000000 0.0000000 0.0000000 5.4072979 0.0000000 0.0000000 0.0000000 2.9131594 2 Bi 5.4072979 0.0000000 0.0000000 0.0000000 5.4072979 0.0000000 0.0000000 0.0000000 2.9131594 3 O -4.0362949 0.0000000 0.0000000 0.0000000 -2.1634310 0.0000000 0.0000000 0.0000000 -2.4666391 4 O -4.0362949 0.0000000 0.0000000 0.0000000 -2.1634310 0.0000000 0.0000000 0.0000000 -2.4666391 5 O -2.1634310 0.0000000 0.0000000 0.0000000 -4.0362949 0.0000000 0.0000000 0.0000000 -2.4666391 6 O -2.1634310 0.0000000 0.0000000 0.0000000 -4.0362949 0.0000000 0.0000000 0.0000000 -2.4666391 7 Y 3.7163555 0.0000000 0.0000000 0.0000000 3.7163555 0.0000000 0.0000000 0.0000000 5.8539902 8 I -2.1314996 0.0000000 0.0000000 0.0000000 -2.1314996 0.0000000 0.0000000 0.0000000 -1.8137529----------------------------------------------------------------------------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): 0.008Solver_block: 80 / 80 - Time: 0.359Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.370--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:50:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:39]-------------------------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 3.895413370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895413370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.483492630000001Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.73986464999698 208.980 2 Bi 0.50000000000000 0.50000000000000 0.26013535000302 208.980 3 O 0.00000000000000 0.50000000000000 0.85671206518205 15.999 4 O 0.00000000000000 0.50000000000000 0.14328793481795 15.999 5 O 0.50000000000000 0.00000000000000 0.85671206518205 15.999 6 O 0.50000000000000 0.00000000000000 0.14328793481795 15.999 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.686240110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.686240110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.966985260000001Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.36993232499849 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.36993232499849 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.36993232499849 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.36993232499849 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.36993232499849 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.36993232499849 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.36993232499849 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.36993232499849 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.36993232499849 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.86993232499849 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.86993232499849 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.86993232499849 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.86993232499849 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.86993232499849 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.86993232499849 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.86993232499849 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.86993232499849 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.86993232499849 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.13006767500151 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.13006767500151 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.13006767500151 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.13006767500151 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.13006767500151 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.13006767500151 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.13006767500151 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.13006767500151 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.13006767500151 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.63006767500151 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.63006767500151 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.63006767500151 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.63006767500151 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.63006767500151 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.63006767500151 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.63006767500151 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.63006767500151 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.63006767500151 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.42835603259102 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42835603259102 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42835603259102 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42835603259102 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42835603259102 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42835603259102 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42835603259102 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42835603259102 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42835603259102 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92835603259102 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92835603259102 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92835603259102 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92835603259102 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92835603259102 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92835603259102 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92835603259102 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92835603259102 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92835603259102 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07164396740898 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07164396740898 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07164396740898 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07164396740898 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07164396740898 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07164396740898 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07164396740898 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07164396740898 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07164396740898 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57164396740898 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57164396740898 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57164396740898 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57164396740898 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57164396740898 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57164396740898 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57164396740898 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57164396740898 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57164396740898 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.42835603259102 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.42835603259102 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.42835603259102 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.42835603259102 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.42835603259102 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.42835603259102 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.42835603259102 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.42835603259102 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.42835603259102 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.92835603259102 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.92835603259102 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.92835603259102 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.92835603259102 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.92835603259102 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.92835603259102 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.92835603259102 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.92835603259102 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.92835603259102 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.07164396740898 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.07164396740898 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.07164396740898 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.07164396740898 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.07164396740898 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.07164396740898 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.07164396740898 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.07164396740898 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.07164396740898 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.57164396740898 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.57164396740898 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.57164396740898 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.57164396740898 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.57164396740898 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.57164396740898 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.57164396740898 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.57164396740898 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.57164396740898 15.999 > 91 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 109 119 Y 0.33333333333333 0.00000000000000 0.50000000000000 88.906 > 109 120 Y 0.66666666666667 0.00000000000000 0.50000000000000 88.906 > 109 121 Y 0.00000000000000 0.33333333333333 0.50000000000000 88.906 > 109 122 Y 0.33333333333333 0.33333333333333 0.50000000000000 88.906 > 109 123 Y 0.66666666666667 0.33333333333333 0.50000000000000 88.906 > 109 124 Y 0.00000000000000 0.66666666666667 0.50000000000000 88.906 > 109 125 Y 0.33333333333333 0.66666666666667 0.50000000000000 88.906 > 109 126 Y 0.66666666666667 0.66666666666667 0.50000000000000 88.906 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.7021339 0.0000000 0.0000000 0.0000000 7.7021339 0.0000000 0.0000000 0.0000000 6.1468052-------------------------- Born effective charges -------------------------- 1 Bi 5.4072979 0.0000000 0.0000000 0.0000000 5.4072979 0.0000000 0.0000000 0.0000000 2.9131594 2 Bi 5.4072979 0.0000000 0.0000000 0.0000000 5.4072979 0.0000000 0.0000000 0.0000000 2.9131594 3 O -4.0362949 0.0000000 0.0000000 0.0000000 -2.1634310 0.0000000 0.0000000 0.0000000 -2.4666391 4 O -4.0362949 0.0000000 0.0000000 0.0000000 -2.1634310 0.0000000 0.0000000 0.0000000 -2.4666391 5 O -2.1634310 0.0000000 0.0000000 0.0000000 -4.0362949 0.0000000 0.0000000 0.0000000 -2.4666391 6 O -2.1634310 0.0000000 0.0000000 0.0000000 -4.0362949 0.0000000 0.0000000 0.0000000 -2.4666391 7 Y 3.7163555 0.0000000 0.0000000 0.0000000 3.7163555 0.0000000 0.0000000 0.0000000 5.8539902 8 I -2.1314996 0.0000000 0.0000000 0.0000000 -2.1314996 0.0000000 0.0000000 0.0000000 -1.8137529----------------------------------------------------------------------------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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, 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[ 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 10:50:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:49]-------------------------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 3.895413370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895413370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.483492630000001Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.73986464999698 208.980 2 Bi 0.50000000000000 0.50000000000000 0.26013535000302 208.980 3 O 0.00000000000000 0.50000000000000 0.85671206518205 15.999 4 O 0.00000000000000 0.50000000000000 0.14328793481795 15.999 5 O 0.50000000000000 0.00000000000000 0.85671206518205 15.999 6 O 0.50000000000000 0.00000000000000 0.14328793481795 15.999 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.686240110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.686240110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.966985260000001Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.36993232499849 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.36993232499849 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.36993232499849 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.36993232499849 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.36993232499849 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.36993232499849 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.36993232499849 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.36993232499849 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.36993232499849 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.86993232499849 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.86993232499849 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.86993232499849 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.86993232499849 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.86993232499849 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.86993232499849 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.86993232499849 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.86993232499849 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.86993232499849 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.13006767500151 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.13006767500151 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.13006767500151 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.13006767500151 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.13006767500151 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.13006767500151 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.13006767500151 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.13006767500151 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.13006767500151 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.63006767500151 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.63006767500151 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.63006767500151 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.63006767500151 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.63006767500151 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.63006767500151 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.63006767500151 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.63006767500151 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.63006767500151 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.42835603259102 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42835603259102 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42835603259102 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42835603259102 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42835603259102 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42835603259102 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42835603259102 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42835603259102 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42835603259102 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92835603259102 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92835603259102 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92835603259102 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92835603259102 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92835603259102 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92835603259102 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92835603259102 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92835603259102 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92835603259102 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07164396740898 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07164396740898 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07164396740898 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07164396740898 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07164396740898 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07164396740898 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07164396740898 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07164396740898 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07164396740898 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57164396740898 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57164396740898 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57164396740898 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57164396740898 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57164396740898 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57164396740898 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57164396740898 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57164396740898 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57164396740898 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.42835603259102 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.42835603259102 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.42835603259102 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.42835603259102 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.42835603259102 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.42835603259102 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.42835603259102 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.42835603259102 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.42835603259102 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.92835603259102 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.92835603259102 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.92835603259102 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.92835603259102 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.92835603259102 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.92835603259102 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.92835603259102 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.92835603259102 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.92835603259102 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.07164396740898 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.07164396740898 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.07164396740898 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.07164396740898 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.07164396740898 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.07164396740898 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.07164396740898 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.07164396740898 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.07164396740898 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.57164396740898 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.57164396740898 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.57164396740898 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.57164396740898 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.57164396740898 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.57164396740898 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.57164396740898 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.57164396740898 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.57164396740898 15.999 > 91 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 109 119 Y 0.33333333333333 0.00000000000000 0.50000000000000 88.906 > 109 120 Y 0.66666666666667 0.00000000000000 0.50000000000000 88.906 > 109 121 Y 0.00000000000000 0.33333333333333 0.50000000000000 88.906 > 109 122 Y 0.33333333333333 0.33333333333333 0.50000000000000 88.906 > 109 123 Y 0.66666666666667 0.33333333333333 0.50000000000000 88.906 > 109 124 Y 0.00000000000000 0.66666666666667 0.50000000000000 88.906 > 109 125 Y 0.33333333333333 0.66666666666667 0.50000000000000 88.906 > 109 126 Y 0.66666666666667 0.66666666666667 0.50000000000000 88.906 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.7021339 0.0000000 0.0000000 0.0000000 7.7021339 0.0000000 0.0000000 0.0000000 6.1468052-------------------------- Born effective charges -------------------------- 1 Bi 5.4072979 0.0000000 0.0000000 0.0000000 5.4072979 0.0000000 0.0000000 0.0000000 2.9131594 2 Bi 5.4072979 0.0000000 0.0000000 0.0000000 5.4072979 0.0000000 0.0000000 0.0000000 2.9131594 3 O -4.0362949 0.0000000 0.0000000 0.0000000 -2.1634310 0.0000000 0.0000000 0.0000000 -2.4666391 4 O -4.0362949 0.0000000 0.0000000 0.0000000 -2.1634310 0.0000000 0.0000000 0.0000000 -2.4666391 5 O -2.1634310 0.0000000 0.0000000 0.0000000 -4.0362949 0.0000000 0.0000000 0.0000000 -2.4666391 6 O -2.1634310 0.0000000 0.0000000 0.0000000 -4.0362949 0.0000000 0.0000000 0.0000000 -2.4666391 7 Y 3.7163555 0.0000000 0.0000000 0.0000000 3.7163555 0.0000000 0.0000000 0.0000000 5.8539902 8 I -2.1314996 0.0000000 0.0000000 0.0000000 -2.1314996 0.0000000 0.0000000 0.0000000 -1.8137529----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 5 ]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: 0.79, Number of G-points: 299, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84Calculating 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 1.760 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 11.876 ( 0.000 0.000 0.000) 0.000 12.656 ( 0.000 0.000 0.000) 0.000 13.430 ( 0.000 0.000 0.000) 0.000 13.430 ( 0.000 0.000 0.000) 0.000 13.604 ( 0.000 0.000 0.000) 0.000 13.604 ( 0.000 0.000 0.000) 0.000 15.768 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.330 ( 18.166 0.000 0.000) 18.166 0.605 ( 28.983 0.000 0.000) 28.983 0.888 ( 43.602 0.000 0.000) 43.602 1.801 ( 3.895 0.000 0.000) 3.895 1.824 ( 5.058 0.000 0.000) 5.058 1.880 ( 0.680 0.000 0.000) 0.680 2.230 ( 5.575 0.000 0.000) 5.575 2.273 ( 6.520 0.000 0.000) 6.520 3.511 ( -6.954 0.000 0.000) 6.954 3.900 ( 0.538 0.000 0.000) 0.538 4.166 ( 18.152 0.000 0.000) 18.152 6.672 ( -17.268 0.000 0.000) 17.268 8.403 ( 11.369 0.000 0.000) 11.369 8.574 ( 12.465 0.000 0.000) 12.465 8.637 ( 14.432 0.000 0.000) 14.432 9.131 ( -1.113 0.000 0.000) 1.113 11.514 ( 3.769 0.000 0.000) 3.769 11.831 ( -4.226 0.000 0.000) 4.226 12.639 ( -1.560 0.000 0.000) 1.560 13.389 ( -4.234 0.000 0.000) 4.234 13.533 ( 9.669 0.000 0.000) 9.669 13.578 ( -2.598 0.000 0.000) 2.598 15.510 ( -8.238 0.000 0.000) 8.238 15.789 ( 0.220 0.000 0.000) 0.220======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 21.409 0.000 0.000) 21.409 1.117 ( 22.410 0.000 0.000) 22.410 1.691 ( 36.795 0.000 0.000) 36.795 1.897 ( 1.766 0.000 0.000) 1.766 1.899 ( 5.572 0.000 0.000) 5.572 1.904 ( 1.835 0.000 0.000) 1.835 2.422 ( 13.381 0.000 0.000) 13.381 2.441 ( 9.769 0.000 0.000) 9.769 3.400 ( -3.518 0.000 0.000) 3.518 3.914 ( 0.812 0.000 0.000) 0.812 4.596 ( 24.486 0.000 0.000) 24.486 6.305 ( -18.038 0.000 0.000) 18.038 8.725 ( 20.762 0.000 0.000) 20.762 8.737 ( -7.175 0.000 0.000) 7.175 8.927 ( 22.695 0.000 0.000) 22.695 9.293 ( 18.878 0.000 0.000) 18.878 11.611 ( 5.674 0.000 0.000) 5.674 11.726 ( -6.063 0.000 0.000) 6.063 12.609 ( -0.927 0.000 0.000) 0.927 13.264 ( -8.431 0.000 0.000) 8.431 13.502 ( -5.113 0.000 0.000) 5.113 13.773 ( 13.647 0.000 0.000) 13.647 15.326 ( -9.963 0.000 0.000) 9.963 15.743 ( -4.951 0.000 0.000) 4.951======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( 22.658 0.000 0.000) 22.658 1.473 ( 13.352 0.000 0.000) 13.352 1.907 ( -0.147 0.000 0.000) 0.147 1.961 ( 4.206 0.000 0.000) 4.206 2.007 ( 5.106 0.000 0.000) 5.106 2.290 ( 22.255 0.000 0.000) 22.255 2.630 ( 8.630 0.000 0.000) 8.630 2.705 ( 13.839 0.000 0.000) 13.839 3.419 ( 7.048 0.000 0.000) 7.048 3.930 ( 0.744 0.000 0.000) 0.744 5.102 ( 25.989 0.000 0.000) 25.989 6.001 ( -12.341 0.000 0.000) 12.341 8.489 ( -15.557 0.000 0.000) 15.557 9.197 ( 26.234 0.000 0.000) 26.234 9.446 ( 29.226 0.000 0.000) 29.226 9.720 ( 21.967 0.000 0.000) 21.967 11.600 ( -6.604 0.000 0.000) 6.604 11.717 ( 4.552 0.000 0.000) 4.552 12.624 ( 3.001 0.000 0.000) 3.001 13.056 ( -12.562 0.000 0.000) 12.562 13.378 ( -7.361 0.000 0.000) 7.361 14.038 ( 12.512 0.000 0.000) 12.512 15.123 ( -10.679 0.000 0.000) 10.679 15.600 ( -9.216 0.000 0.000) 9.216======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( 21.894 0.000 0.000) 21.894 1.651 ( 5.349 0.000 0.000) 5.349 1.909 ( 0.717 0.000 0.000) 0.717 2.067 ( 6.050 0.000 0.000) 6.050 2.094 ( 3.679 0.000 0.000) 3.679 2.540 ( 4.081 0.000 0.000) 4.081 2.782 ( 7.400 0.000 0.000) 7.400 2.926 ( 7.752 0.000 0.000) 7.752 3.688 ( 18.147 0.000 0.000) 18.147 3.942 ( 0.479 0.000 0.000) 0.479 5.592 ( 22.861 0.000 0.000) 22.861 5.825 ( -5.624 0.000 0.000) 5.624 8.174 ( -15.381 0.000 0.000) 15.381 9.726 ( 26.425 0.000 0.000) 26.425 10.054 ( 31.699 0.000 0.000) 31.699 10.116 ( 17.518 0.000 0.000) 17.518 11.472 ( -6.147 0.000 0.000) 6.147 11.781 ( 2.031 0.000 0.000) 2.031 12.734 ( 7.776 0.000 0.000) 7.776 12.768 ( -16.536 0.000 0.000) 16.536 13.216 ( -8.818 0.000 0.000) 8.818 14.252 ( 9.007 0.000 0.000) 9.007 14.904 ( -11.350 0.000 0.000) 11.350 15.400 ( -10.454 0.000 0.000) 10.454======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( 1.818 0.000 0.000) 1.818 1.888 ( 2.580 0.000 0.000) 2.580 2.064 ( 18.569 0.000 0.000) 18.569 2.151 ( 2.116 0.000 0.000) 2.116 2.176 ( 4.487 0.000 0.000) 4.487 2.545 ( -1.601 0.000 0.000) 1.601 2.911 ( 5.154 0.000 0.000) 5.154 2.995 ( -0.798 0.000 0.000) 0.798 3.949 ( 0.219 0.000 0.000) 0.219 4.038 ( 15.547 0.000 0.000) 15.547 5.763 ( -1.189 0.000 0.000) 1.189 5.978 ( 15.623 0.000 0.000) 15.623 7.911 ( -10.713 0.000 0.000) 10.713 10.200 ( 20.530 0.000 0.000) 20.530 10.396 ( 10.690 0.000 0.000) 10.690 10.672 ( 30.220 0.000 0.000) 30.220 11.366 ( -4.360 0.000 0.000) 4.360 11.806 ( 0.683 0.000 0.000) 0.683 12.407 ( -19.769 0.000 0.000) 19.769 12.907 ( 8.968 0.000 0.000) 8.968 13.043 ( -8.202 0.000 0.000) 8.202 14.391 ( 5.153 0.000 0.000) 5.153 14.685 ( -10.384 0.000 0.000) 10.384 15.211 ( -8.135 0.000 0.000) 8.135======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.737 ( 0.454 0.000 0.000) 0.454 1.910 ( 0.475 0.000 0.000) 0.475 2.179 ( 0.681 0.000 0.000) 0.681 2.236 ( 1.556 0.000 0.000) 1.556 2.394 ( 11.725 0.000 0.000) 11.725 2.516 ( -0.939 0.000 0.000) 0.939 2.919 ( -4.971 0.000 0.000) 4.971 2.979 ( 1.758 0.000 0.000) 1.758 3.952 ( 0.056 0.000 0.000) 0.056 4.256 ( 5.832 0.000 0.000) 5.832 5.756 ( 0.040 0.000 0.000) 0.040 6.190 ( 5.543 0.000 0.000) 5.543 7.766 ( -3.743 0.000 0.000) 3.743 10.493 ( 8.050 0.000 0.000) 8.050 10.536 ( 3.484 0.000 0.000) 3.484 11.199 ( 20.143 0.000 0.000) 20.143 11.306 ( -1.552 0.000 0.000) 1.552 11.814 ( 0.191 0.000 0.000) 0.191 12.023 ( -16.431 0.000 0.000) 16.431 12.919 ( -3.638 0.000 0.000) 3.638 13.048 ( 4.267 0.000 0.000) 4.267 14.458 ( 1.652 0.000 0.000) 1.652 14.526 ( -4.684 0.000 0.000) 4.684 15.097 ( -3.069 0.000 0.000) 3.069======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.473 ( 13.231 13.231 0.000) 18.711 0.568 ( 14.192 14.192 0.000) 20.071 1.331 ( 28.049 28.049 0.000) 39.667 1.824 ( 2.506 2.506 0.000) 3.545 1.912 ( 7.179 7.179 0.000) 10.153 1.931 ( 2.989 2.989 0.000) 4.227 2.261 ( 3.895 3.895 0.000) 5.508 2.362 ( 8.456 8.456 0.000) 11.958 3.418 ( -6.631 -6.631 0.000) 9.377 4.078 ( 8.923 8.923 0.000) 12.620 4.189 ( 9.119 9.119 0.000) 12.896 6.552 ( -11.538 -11.538 0.000) 16.318 8.289 ( -0.103 -0.103 0.000) 0.146 8.360 ( -4.653 -4.653 0.000) 6.580 9.057 ( 23.789 23.789 0.000) 33.643 9.083 ( -3.793 -3.793 0.000) 5.364 11.657 ( 8.786 8.786 0.000) 12.425 11.805 ( -2.425 -2.425 0.000) 3.429 12.574 ( -4.516 -4.516 0.000) 6.387 13.282 ( -7.478 -7.478 0.000) 10.576 13.480 ( -5.998 -5.998 0.000) 8.483 13.689 ( 12.028 12.028 0.000) 17.010 15.495 ( -5.274 -5.274 0.000) 7.459 15.860 ( 4.142 4.142 0.000) 5.858======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.805 ( 19.502 8.341 0.000) 21.210 1.021 ( 25.665 -3.536 0.000) 25.907 1.813 ( 16.694 10.838 0.000) 19.903 1.880 ( 2.552 0.989 0.000) 2.737 2.019 ( 9.617 6.685 0.000) 11.712 2.040 ( 5.013 10.658 0.000) 11.778 2.421 ( 12.313 0.119 0.000) 12.314 2.571 ( 11.637 12.922 0.000) 17.390 3.307 ( -3.841 -6.683 0.000) 7.708 4.131 ( 1.637 18.910 0.000) 18.980 4.585 ( 24.783 -0.595 0.000) 24.791 6.267 ( -15.751 -4.161 0.000) 16.291 8.395 ( 5.867 -21.079 0.000) 21.881 8.472 ( 16.701 -17.791 0.000) 24.402 8.952 ( -6.578 -2.075 0.000) 6.898 9.557 ( 24.922 18.461 0.000) 31.015 11.745 ( -3.468 2.006 0.000) 4.006 11.803 ( 6.040 15.448 0.000) 16.586 12.498 ( -2.612 -10.408 0.000) 10.731 13.112 ( -9.883 -12.127 0.000) 15.644 13.365 ( -6.135 -10.315 0.000) 12.002 13.957 ( 14.415 15.138 0.000) 20.904 15.337 ( -9.601 -1.886 0.000) 9.785 15.879 ( -2.276 11.334 0.000) 11.560======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( 21.790 5.841 0.000) 22.559 1.467 ( 18.160 -0.548 0.000) 18.168 1.910 ( 0.553 0.799 0.000) 0.972 1.966 ( 4.594 3.573 0.000) 5.820 2.129 ( 4.520 11.079 0.000) 11.966 2.326 ( 15.554 1.736 0.000) 15.651 2.695 ( 13.861 -0.877 0.000) 13.888 2.771 ( 7.341 12.451 0.000) 14.454 3.306 ( 4.760 -7.450 0.000) 8.841 4.180 ( 3.481 20.998 0.000) 21.285 5.098 ( 26.302 -0.150 0.000) 26.302 5.981 ( -12.302 -2.011 0.000) 12.465 8.409 ( -7.988 -10.200 0.000) 12.956 8.889 ( 24.453 -25.958 0.000) 35.662 8.975 ( 11.971 -26.006 0.000) 28.629 10.026 ( 22.288 12.096 0.000) 25.358 11.674 ( -3.578 7.744 0.000) 8.531 11.883 ( 1.757 12.886 0.000) 13.005 12.492 ( 2.114 -12.329 0.000) 12.508 12.885 ( -13.208 -14.790 0.000) 19.829 13.233 ( -7.014 -11.244 0.000) 13.252 14.234 ( 13.086 16.979 0.000) 21.437 15.135 ( -10.594 -0.537 0.000) 10.608 15.783 ( -6.950 16.142 0.000) 17.574======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.649 ( 21.385 4.631 0.000) 21.881 1.715 ( 7.323 5.797 0.000) 9.340 1.918 ( 0.954 1.070 0.000) 1.434 2.077 ( 6.636 2.018 0.000) 6.936 2.217 ( 4.187 11.503 0.000) 12.242 2.544 ( 6.066 0.292 0.000) 6.073 2.865 ( 3.693 7.376 0.000) 8.249 2.921 ( 8.148 -0.376 0.000) 8.156 3.480 ( 10.780 -11.136 0.000) 15.499 4.276 ( 6.375 23.724 0.000) 24.566 5.592 ( 23.026 0.206 0.000) 23.026 5.798 ( -6.204 -2.647 0.000) 6.745 8.165 ( -14.020 -1.300 0.000) 14.080 9.328 ( 20.787 -42.791 0.000) 47.572 9.397 ( 25.990 -29.333 0.000) 39.190 10.424 ( 17.683 1.633 0.000) 17.758 11.612 ( -2.456 14.220 0.000) 14.430 11.885 ( -0.764 5.267 0.000) 5.322 12.544 ( 1.155 -15.772 0.000) 15.815 12.592 ( -16.265 -15.529 0.000) 22.488 13.114 ( -3.761 -7.479 0.000) 8.372 14.460 ( 9.604 18.380 0.000) 20.738 14.923 ( -10.823 0.842 0.000) 10.855 15.625 ( -8.480 19.729 0.000) 21.474======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.799 ( 2.196 7.977 0.000) 8.274 1.898 ( 1.932 1.042 0.000) 2.195 2.101 ( 18.806 4.409 0.000) 19.316 2.199 ( 5.036 2.690 0.000) 5.710 2.290 ( 3.213 12.645 0.000) 13.047 2.589 ( -0.187 3.706 0.000) 3.710 2.946 ( 4.023 3.625 0.000) 5.415 2.996 ( -0.598 0.338 0.000) 0.687 3.661 ( 6.774 -13.845 0.000) 15.413 4.422 ( 7.760 23.406 0.000) 24.659 5.726 ( -1.607 -3.719 0.000) 4.051 5.980 ( 15.690 0.361 0.000) 15.694 7.915 ( -10.478 0.187 0.000) 10.480 9.724 ( 17.982 -45.657 0.000) 49.071 9.875 ( 21.292 -29.425 0.000) 36.320 10.714 ( 11.533 -14.977 0.000) 18.903 11.592 ( 0.901 20.546 0.000) 20.566 11.880 ( 0.668 1.271 0.000) 1.436 12.255 ( -17.411 -12.881 0.000) 21.657 12.473 ( -8.047 -27.886 0.000) 29.024 13.123 ( 4.083 -0.222 0.000) 4.090 14.610 ( 5.611 19.465 0.000) 20.257 14.719 ( -9.326 3.075 0.000) 9.819 15.470 ( -6.726 22.343 0.000) 23.334======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.824 ( 0.524 8.387 0.000) 8.403 1.917 ( 0.416 0.679 0.000) 0.796 2.265 ( 1.676 3.234 0.000) 3.642 2.317 ( 1.535 13.235 0.000) 13.324 2.451 ( 11.813 5.710 0.000) 13.121 2.577 ( -0.542 5.463 0.000) 5.490 2.919 ( -5.488 0.083 0.000) 5.489 3.004 ( 1.600 2.619 0.000) 3.069 3.745 ( 1.944 -13.167 0.000) 13.310 4.543 ( 3.562 21.104 0.000) 21.403 5.714 ( -0.076 -4.260 0.000) 4.261 6.193 ( 5.560 0.406 0.000) 5.575 7.772 ( -3.742 0.287 0.000) 3.753 9.986 ( 7.373 -41.050 0.000) 41.707 10.185 ( 8.748 -27.723 0.000) 29.070 10.871 ( 4.136 -33.646 0.000) 33.899 11.663 ( 6.159 23.498 0.000) 24.292 11.915 ( 2.249 5.465 0.000) 5.910 11.937 ( -13.263 -6.651 0.000) 14.837 12.300 ( -6.861 -41.099 0.000) 41.667 13.209 ( 3.017 1.266 0.000) 3.272 14.580 ( -4.015 5.330 0.000) 6.673 14.683 ( 1.820 20.064 0.000) 20.146 15.376 ( -2.543 23.783 0.000) 23.918======================= Grid point 28 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 15.507 15.507 0.000) 21.931 1.130 ( 14.501 14.501 0.000) 20.507 1.912 ( 1.772 1.772 0.000) 2.507 2.056 ( 10.228 10.228 0.000) 14.464 2.112 ( 6.027 6.027 0.000) 8.523 2.273 ( 10.524 10.524 0.000) 14.884 2.459 ( 5.700 5.700 0.000) 8.061 2.856 ( 12.716 12.716 0.000) 17.984 3.200 ( -3.105 -3.105 0.000) 4.390 4.555 ( 14.574 14.574 0.000) 20.610 4.621 ( 13.048 13.048 0.000) 18.452 6.131 ( -9.546 -9.546 0.000) 13.500 8.081 ( -9.184 -9.184 0.000) 12.989 8.259 ( -1.844 -1.844 0.000) 2.608 8.848 ( -8.416 -8.416 0.000) 11.901 9.881 ( 13.852 13.852 0.000) 19.590 11.806 ( 4.025 4.025 0.000) 5.692 12.101 ( 12.470 12.470 0.000) 17.635 12.248 ( -12.687 -12.687 0.000) 17.942 12.846 ( -14.538 -14.538 0.000) 20.560 13.175 ( -8.687 -8.687 0.000) 12.285 14.287 ( 17.258 17.258 0.000) 24.407 15.241 ( -6.888 -6.888 0.000) 9.742 16.063 ( 5.743 5.743 0.000) 8.121======================= Grid point 29 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 19.497 12.111 0.000) 22.952 1.503 ( 20.459 5.841 0.000) 21.276 1.937 ( 0.631 1.636 0.000) 1.754 2.126 ( 2.072 11.316 0.000) 11.504 2.347 ( 12.422 0.770 0.000) 12.446 2.401 ( 4.643 15.473 0.000) 16.154 2.680 ( 13.809 -0.197 0.000) 13.810 2.988 ( 1.339 5.625 0.000) 5.782 3.230 ( 5.489 2.039 0.000) 5.856 4.660 ( 5.274 26.389 0.000) 26.911 5.113 ( 26.529 2.168 0.000) 26.618 5.915 ( -11.305 -4.948 0.000) 12.341 8.035 ( 3.290 -23.335 0.000) 23.566 8.386 ( 13.465 -21.360 0.000) 25.250 8.635 ( -11.986 -11.205 0.000) 16.408 10.108 ( 9.230 -2.234 0.000) 9.496 11.890 ( 3.963 12.983 0.000) 13.574 11.949 ( -13.913 -13.767 0.000) 19.573 12.349 ( 8.571 5.498 0.000) 10.183 12.543 ( -15.964 -19.229 0.000) 24.992 13.021 ( -6.425 -9.859 0.000) 11.768 14.612 ( 15.170 19.859 0.000) 24.990 15.090 ( -8.074 -3.529 0.000) 8.811 16.101 ( -1.408 13.614 0.000) 13.687======================= Grid point 30 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( 18.787 9.250 0.000) 20.941 1.850 ( 13.006 7.638 0.000) 15.083 1.952 ( 2.514 2.520 0.000) 3.559 2.185 ( 4.468 8.980 0.000) 10.031 2.501 ( 5.389 15.979 0.000) 16.863 2.553 ( 8.047 0.810 0.000) 8.088 2.921 ( 9.383 0.780 0.000) 9.415 3.002 ( 1.267 4.415 0.000) 4.593 3.346 ( 5.621 -1.522 0.000) 5.823 4.781 ( 6.681 26.653 0.000) 27.478 5.610 ( 23.050 1.893 0.000) 23.127 5.721 ( -7.702 -5.111 0.000) 9.243 8.082 ( -4.005 -9.922 0.000) 10.699 8.502 ( 3.989 -36.754 0.000) 36.970 8.741 ( 21.344 -33.584 0.000) 39.793 10.236 ( 3.322 -16.793 0.000) 17.119 11.691 ( -11.948 -25.065 0.000) 27.767 11.927 ( -2.121 11.604 0.000) 11.796 12.251 ( -11.246 -14.754 0.000) 18.552 12.407 ( -3.733 3.124 0.000) 4.868 12.963 ( 1.372 -8.146 0.000) 8.261 14.874 ( 11.125 21.721 0.000) 24.404 14.934 ( -7.440 0.711 0.000) 7.474 16.033 ( -4.781 19.027 0.000) 19.619======================= Grid point 31 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 0.863 1.605 0.000) 1.822 2.003 ( 3.721 11.919 0.000) 12.487 2.238 ( 20.022 9.151 0.000) 22.014 2.295 ( 5.550 7.177 0.000) 9.073 2.601 ( 4.457 17.561 0.000) 18.117 2.661 ( 3.135 3.273 0.000) 4.532 3.021 ( 0.324 2.688 0.000) 2.708 3.045 ( 2.700 5.625 0.000) 6.239 3.448 ( 4.525 -7.417 0.000) 8.689 4.910 ( 5.911 25.440 0.000) 26.118 5.618 ( -2.973 -7.144 0.000) 7.738 5.998 ( 15.625 1.550 0.000) 15.702 7.900 ( -10.351 -2.495 0.000) 10.648 8.771 ( 18.976 -49.006 0.000) 52.551 9.180 ( 21.692 -38.137 0.000) 43.874 10.217 ( -5.618 -30.877 0.000) 31.384 11.479 ( -9.550 -36.831 0.000) 38.049 11.764 ( -11.154 -14.245 0.000) 18.092 12.169 ( 0.601 13.345 0.000) 13.358 12.244 ( -10.571 0.649 0.000) 10.591 13.043 ( 5.115 -7.465 0.000) 9.049 14.805 ( -5.394 5.728 0.000) 7.868 15.048 ( 6.555 22.888 0.000) 23.808 15.936 ( -4.522 22.306 0.000) 22.760======================= Grid point 32 (18/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.936 ( 0.276 1.238 0.000) 1.269 2.042 ( 0.763 12.950 0.000) 12.973 2.371 ( 1.961 7.494 0.000) 7.746 2.597 ( 14.514 10.135 0.000) 17.702 2.665 ( 1.741 18.722 0.000) 18.802 2.694 ( 0.609 5.643 0.000) 5.676 2.940 ( -7.286 3.100 0.000) 7.918 3.089 ( 1.313 5.969 0.000) 6.112 3.513 ( 1.801 -9.970 0.000) 10.131 4.996 ( 2.443 24.045 0.000) 24.169 5.588 ( -0.497 -8.436 0.000) 8.451 6.209 ( 5.519 1.316 0.000) 5.674 7.749 ( -4.149 -4.072 0.000) 5.813 9.129 ( 13.531 -43.162 0.000) 45.233 9.522 ( 10.481 -37.332 0.000) 38.775 10.047 ( -8.606 -46.259 0.000) 47.053 11.328 ( -4.826 -47.608 0.000) 47.852 11.600 ( -4.429 -19.472 0.000) 19.970 12.071 ( -5.238 2.097 0.000) 5.642 12.191 ( 0.827 20.936 0.000) 20.952 13.121 ( 2.264 -9.153 0.000) 9.428 14.730 ( -2.008 9.553 0.000) 9.762 15.134 ( 2.138 23.440 0.000) 23.537 15.871 ( -1.794 23.856 0.000) 23.923======================= Grid point 42 (19/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 16.461 16.461 0.000) 23.280 1.717 ( 14.981 14.981 0.000) 21.186 1.965 ( 1.224 1.224 0.000) 1.731 2.348 ( 5.975 5.975 0.000) 8.450 2.383 ( 7.390 7.390 0.000) 10.451 2.700 ( 6.593 6.593 0.000) 9.324 2.715 ( 11.689 11.689 0.000) 16.531 3.006 ( -0.467 -0.467 0.000) 0.660 3.336 ( 5.162 5.162 0.000) 7.300 5.172 ( 15.916 15.916 0.000) 22.509 5.204 ( 15.571 15.571 0.000) 22.021 5.780 ( -8.604 -8.604 0.000) 12.168 7.674 ( -10.881 -10.881 0.000) 15.388 8.118 ( -5.285 -5.285 0.000) 7.474 8.393 ( -14.680 -14.680 0.000) 20.760 10.014 ( -5.950 -5.950 0.000) 8.415 11.550 ( -22.321 -22.321 0.000) 31.566 12.134 ( -21.521 -21.521 0.000) 30.436 12.142 ( 11.362 11.362 0.000) 16.068 12.512 ( 6.418 6.418 0.000) 9.077 12.839 ( -8.184 -8.184 0.000) 11.574 14.983 ( 17.115 17.115 0.000) 24.204 15.017 ( -3.451 -3.451 0.000) 4.881 16.287 ( 5.336 5.336 0.000) 7.547======================= Grid point 43 (20/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( 3.048 3.441 0.000) 4.597 2.032 ( 15.071 11.180 0.000) 18.766 2.077 ( 16.518 12.252 0.000) 20.566 2.396 ( 2.554 11.179 0.000) 11.467 2.584 ( 9.150 2.579 0.000) 9.507 2.798 ( 6.084 12.658 0.000) 14.044 2.983 ( 11.672 6.815 0.000) 13.516 3.027 ( 3.001 -0.196 0.000) 3.008 3.392 ( 0.810 3.953 0.000) 4.035 5.302 ( 5.887 25.464 0.000) 26.136 5.597 ( -9.131 -7.554 0.000) 11.851 5.672 ( 22.218 4.326 0.000) 22.635 7.634 ( 6.411 -27.998 0.000) 28.723 8.060 ( -17.962 -14.232 0.000) 22.917 8.169 ( 9.762 -22.685 0.000) 24.696 9.879 ( -8.590 -17.501 0.000) 19.495 11.120 ( -20.873 -29.882 0.000) 36.450 11.689 ( -22.263 -24.963 0.000) 33.449 12.344 ( 8.514 13.051 0.000) 15.583 12.483 ( -9.699 2.624 0.000) 10.048 12.775 ( 2.040 -11.344 0.000) 11.526 14.963 ( -1.848 2.416 0.000) 3.042 15.275 ( 12.314 18.312 0.000) 22.068 16.331 ( -0.226 10.912 0.000) 10.914======================= Grid point 44 (21/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.958 ( 0.366 1.620 0.000) 1.661 2.247 ( 6.103 12.431 0.000) 13.848 2.449 ( 18.999 11.887 0.000) 22.411 2.472 ( 4.876 10.020 0.000) 11.143 2.726 ( 5.200 3.720 0.000) 6.394 2.917 ( 5.192 12.874 0.000) 13.882 3.119 ( 5.746 1.281 0.000) 5.887 3.146 ( 4.337 11.291 0.000) 12.095 3.386 ( -1.036 1.099 0.000) 1.510 5.406 ( 4.420 24.227 0.000) 24.627 5.449 ( -5.406 -9.812 0.000) 11.203 6.044 ( 14.947 3.149 0.000) 15.275 7.690 ( -13.095 -29.453 0.000) 32.233 7.944 ( 18.905 -23.371 0.000) 30.060 8.458 ( 17.835 -33.173 0.000) 37.664 9.625 ( -18.240 -26.598 0.000) 32.251 10.733 ( -18.022 -36.159 0.000) 40.401 11.303 ( -15.493 -28.935 0.000) 32.822 12.242 ( -12.590 -1.908 0.000) 12.734 12.478 ( 5.076 14.378 0.000) 15.248 12.830 ( 2.567 -14.129 0.000) 14.361 14.942 ( -0.446 7.887 0.000) 7.900 15.467 ( 7.157 18.895 0.000) 20.205 16.303 ( -1.980 14.553 0.000) 14.687======================= Grid point 45 (22/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( 0.172 1.538 0.000) 1.547 2.308 ( 1.104 13.410 0.000) 13.455 2.550 ( 2.235 9.964 0.000) 10.212 2.784 ( 13.656 8.091 0.000) 15.873 2.793 ( 1.636 4.742 0.000) 5.016 2.966 ( -1.546 11.574 0.000) 11.677 3.160 ( -1.543 19.446 0.000) 19.507 3.220 ( 3.421 5.963 0.000) 6.874 3.362 ( -1.099 -4.522 0.000) 4.654 5.384 ( -1.422 -12.081 0.000) 12.164 5.468 ( 1.709 23.138 0.000) 23.201 6.247 ( 5.249 2.400 0.000) 5.772 7.485 ( -5.773 -26.353 0.000) 26.978 8.420 ( 24.822 -25.397 0.000) 35.513 8.775 ( 10.892 -36.925 0.000) 38.498 9.174 ( -24.117 -38.569 0.000) 45.489 10.444 ( -9.351 -40.024 0.000) 41.102 11.104 ( -4.780 -30.426 0.000) 30.799 12.049 ( -5.633 -4.220 0.000) 7.039 12.545 ( 1.697 14.804 0.000) 14.901 12.865 ( 0.894 -16.600 0.000) 16.624 14.939 ( 0.003 11.099 0.000) 11.099 15.560 ( 2.316 19.108 0.000) 19.248 16.271 ( -0.985 16.295 0.000) 16.325======================= Grid point 56 (23/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.974 ( 0.882 0.882 0.000) 1.247 2.278 ( 12.759 12.759 0.000) 18.044 2.373 ( 16.466 16.466 0.000) 23.287 2.568 ( 5.128 5.128 0.000) 7.252 2.681 ( 7.694 7.694 0.000) 10.881 2.988 ( 8.202 8.202 0.000) 11.600 3.045 ( 2.509 2.509 0.000) 3.549 3.195 ( 12.594 12.594 0.000) 17.811 3.446 ( 1.089 1.089 0.000) 1.540 5.424 ( -9.670 -9.670 0.000) 13.676 5.757 ( 13.043 13.043 0.000) 18.445 5.775 ( 12.659 12.659 0.000) 17.903 7.207 ( -14.800 -14.800 0.000) 20.930 7.771 ( -13.543 -13.543 0.000) 19.153 7.886 ( -5.588 -5.588 0.000) 7.902 9.568 ( -14.845 -14.845 0.000) 20.994 10.561 ( -26.177 -26.177 0.000) 37.020 11.153 ( -27.852 -27.852 0.000) 39.389 12.500 ( -7.031 -7.031 0.000) 9.943 12.507 ( -9.098 -9.098 0.000) 12.866 12.568 ( 9.296 9.296 0.000) 13.146 15.027 ( 3.806 3.806 0.000) 5.383 15.584 ( 12.868 12.868 0.000) 18.198 16.474 ( 4.093 4.093 0.000) 5.789======================= Grid point 57 (24/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( 0.494 1.270 0.000) 1.363 2.483 ( 6.821 11.150 0.000) 13.071 2.648 ( 4.221 6.766 0.000) 7.975 2.695 ( 15.274 12.741 0.000) 19.890 2.830 ( 6.237 7.320 0.000) 9.617 3.130 ( 5.751 0.842 0.000) 5.812 3.142 ( 6.925 11.642 0.000) 13.546 3.424 ( 9.762 14.746 0.000) 17.684 3.439 ( -1.524 2.922 0.000) 3.295 5.237 ( -8.450 -11.443 0.000) 14.225 5.845 ( 3.157 19.749 0.000) 20.000 6.113 ( 13.760 3.453 0.000) 14.187 6.972 ( -11.321 -34.463 0.000) 36.275 7.669 ( 6.567 -10.868 0.000) 12.698 7.927 ( 8.167 -19.721 0.000) 21.345 9.220 ( -22.441 -14.764 0.000) 26.862 10.101 ( -19.994 -27.091 0.000) 33.670 10.661 ( -19.875 -35.180 0.000) 40.406 12.174 ( -16.253 -4.534 0.000) 16.874 12.490 ( -0.826 -19.821 0.000) 19.838 12.711 ( 5.274 9.301 0.000) 10.692 15.101 ( 3.337 7.776 0.000) 8.462 15.783 ( 7.343 13.027 0.000) 14.954 16.515 ( 0.618 7.263 0.000) 7.289======================= Grid point 58 (25/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.994 ( 0.204 1.478 0.000) 1.492 2.553 ( 1.230 11.045 0.000) 11.114 2.723 ( 2.322 6.336 0.000) 6.748 2.913 ( 2.111 8.222 0.000) 8.489 2.928 ( 6.852 7.500 0.000) 10.159 3.241 ( 4.313 -1.640 0.000) 4.614 3.243 ( 2.914 16.361 0.000) 16.619 3.397 ( -2.167 5.474 0.000) 5.887 3.551 ( 2.940 18.685 0.000) 18.915 5.119 ( -3.141 -14.552 0.000) 14.887 5.888 ( 1.136 18.857 0.000) 18.891 6.298 ( 4.773 2.579 0.000) 5.425 6.783 ( -5.827 -39.484 0.000) 39.911 8.021 ( 26.228 -18.369 0.000) 32.020 8.110 ( 7.069 -29.580 0.000) 30.413 8.669 ( -31.203 -11.816 0.000) 33.365 9.802 ( -8.881 -24.018 0.000) 25.607 10.411 ( -5.820 -39.282 0.000) 39.711 11.926 ( -7.267 -7.639 0.000) 10.544 12.478 ( -0.365 -22.132 0.000) 22.135 12.780 ( 1.707 9.174 0.000) 9.332 15.148 ( 1.293 9.681 0.000) 9.767 15.878 ( 2.352 13.041 0.000) 13.251 16.516 ( -0.132 8.893 0.000) 8.894======================= Grid point 70 (26/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.008 ( 0.852 0.852 0.000) 1.205 2.665 ( 6.565 6.565 0.000) 9.284 2.740 ( 3.408 3.408 0.000) 4.819 2.934 ( 10.750 10.750 0.000) 15.203 2.990 ( 7.538 7.538 0.000) 10.660 3.168 ( 2.942 2.942 0.000) 4.160 3.388 ( 12.571 12.571 0.000) 17.779 3.481 ( 1.272 1.272 0.000) 1.799 3.692 ( 12.028 12.028 0.000) 17.010 5.007 ( -11.475 -11.475 0.000) 16.228 6.165 ( 7.497 7.497 0.000) 10.602 6.174 ( 7.443 7.443 0.000) 10.525 6.393 ( -23.760 -23.760 0.000) 33.601 7.567 ( 2.810 2.810 0.000) 3.973 7.681 ( -6.077 -6.077 0.000) 8.594 8.963 ( -14.357 -14.357 0.000) 20.304 9.684 ( -14.872 -14.872 0.000) 21.032 9.983 ( -30.466 -30.466 0.000) 43.086 12.070 ( -12.606 -12.606 0.000) 17.828 12.098 ( -11.474 -11.474 0.000) 16.227 12.852 ( 5.051 5.051 0.000) 7.144 15.235 ( 5.474 5.474 0.000) 7.741 15.983 ( 7.336 7.336 0.000) 10.375 16.608 ( 2.699 2.699 0.000) 3.817======================= Grid point 71 (27/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.020 ( 0.315 1.064 0.000) 1.110 2.733 ( 1.127 6.991 0.000) 7.081 2.801 ( 2.067 2.293 0.000) 3.087 3.088 ( 4.150 8.029 0.000) 9.038 3.092 ( 2.534 8.513 0.000) 8.882 3.226 ( 2.070 0.149 0.000) 2.076 3.494 ( 0.211 3.932 0.000) 3.938 3.592 ( 6.440 18.434 0.000) 19.527 3.873 ( 5.293 13.523 0.000) 14.522 4.819 ( -6.022 -15.485 0.000) 16.615 6.061 ( -8.983 -31.541 0.000) 32.795 6.198 ( 0.726 12.240 0.000) 12.262 6.341 ( 4.420 1.688 0.000) 4.731 7.631 ( -0.433 -18.575 0.000) 18.580 7.784 ( 15.648 -2.670 0.000) 15.874 8.575 ( -21.471 -1.017 0.000) 21.495 9.505 ( -3.945 -6.702 0.000) 7.777 9.588 ( -8.823 -42.620 0.000) 43.524 11.775 ( -9.068 -6.927 0.000) 11.411 12.026 ( -1.666 -22.225 0.000) 22.288 12.916 ( 1.590 4.840 0.000) 5.095 15.309 ( 1.946 6.373 0.000) 6.663 16.077 ( 2.334 7.300 0.000) 7.664 16.638 ( 0.585 3.837 0.000) 3.881======================= Grid point 84 (28/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( 0.387 0.387 0.000) 0.547 2.824 ( 1.841 1.841 0.000) 2.604 2.830 ( 1.154 1.154 0.000) 1.632 3.208 ( 3.437 3.437 0.000) 4.861 3.211 ( 3.042 3.042 0.000) 4.302 3.236 ( 0.617 0.617 0.000) 0.873 3.547 ( 1.421 1.421 0.000) 2.009 3.933 ( 13.586 13.586 0.000) 19.214 4.068 ( 5.768 5.768 0.000) 8.157 4.528 ( -12.326 -12.326 0.000) 17.431 5.611 ( -12.359 -12.359 0.000) 17.478 6.362 ( 2.595 2.595 0.000) 3.669 6.365 ( 2.321 2.321 0.000) 3.283 7.383 ( -6.409 -6.409 0.000) 9.063 7.936 ( 15.173 15.173 0.000) 21.458 8.539 ( -6.026 -6.026 0.000) 8.522 8.843 ( -25.575 -25.575 0.000) 36.168 9.472 ( 0.922 0.922 0.000) 1.304 11.669 ( -5.993 -5.993 0.000) 8.476 11.685 ( -7.283 -7.283 0.000) 10.299 12.978 ( 1.494 1.494 0.000) 2.113 15.395 ( 2.201 2.201 0.000) 3.113 16.171 ( 2.317 2.317 0.000) 3.276 16.683 ( 0.989 0.989 0.000) 1.399======================= Grid point 169 (29/84) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.403 ( 0.000 0.000 18.256) 18.256 0.403 ( -0.000 0.000 18.256) 18.256 0.664 ( -0.000 -0.000 29.805) 29.805 1.601 ( 0.000 0.000 -10.669) 10.669 1.601 ( 0.000 0.000 -10.669) 10.669 1.964 ( 0.000 0.000 4.397) 4.397 1.964 ( 0.000 0.000 4.397) 4.397 2.658 ( 0.000 0.000 -13.674) 13.674 3.675 ( 0.000 0.000 4.389) 4.389 3.901 ( 0.000 0.000 0.537) 0.537 3.901 ( 0.000 0.000 0.537) 0.537 6.982 ( 0.000 0.000 0.049) 0.049 8.300 ( 0.000 0.000 0.988) 0.988 8.300 ( 0.000 0.000 0.988) 0.988 8.433 ( 0.000 0.000 -1.464) 1.464 8.433 ( 0.000 0.000 -1.464) 1.464 9.167 ( -0.000 0.000 0.745) 0.745 12.652 ( -0.000 0.000 -0.328) 0.328 13.423 ( 0.000 0.000 -0.588) 0.588 13.423 ( 0.000 0.000 -0.588) 0.588 13.613 ( 0.000 0.000 0.758) 0.758 13.613 ( -0.000 -0.000 0.758) 0.758 15.424 ( 0.000 -0.000 2.377) 2.377 15.766 ( 0.000 0.000 -0.235) 0.235======================= Grid point 170 (30/84) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.532 ( 7.548 0.000 15.504) 17.244 0.724 ( 23.908 0.000 9.992) 25.912 1.050 ( 33.757 0.000 12.003) 35.827 1.642 ( 3.917 0.000 -10.192) 10.918 1.747 ( 9.923 0.000 -8.396) 12.999 1.974 ( 1.079 0.000 4.279) 4.413 2.041 ( 6.873 0.000 -1.191) 6.975 2.452 ( -3.490 0.000 -0.190) 3.496 3.544 ( -8.089 0.000 2.807) 8.562 3.906 ( 0.467 0.000 0.476) 0.667 4.131 ( 18.730 0.000 -1.928) 18.829 6.723 ( -18.439 0.000 3.208) 18.716 8.414 ( 11.386 0.000 1.002) 11.430 8.558 ( 12.512 0.000 -1.424) 12.592 8.640 ( 16.740 0.000 0.205) 16.741 9.140 ( -1.418 0.000 0.763) 1.610 9.937 ( 81.726 0.000 -50.280) 95.954 12.612 ( -4.008 0.000 0.016) 4.008 13.070 ( -33.642 0.000 28.034) 43.792 13.383 ( -4.058 0.000 -0.453) 4.083 13.586 ( -2.774 0.000 0.622) 2.843 13.628 ( 9.890 0.000 10.335) 14.305 15.251 ( -8.141 0.000 -16.003) 17.955 15.729 ( -2.911 0.000 -1.553) 3.299======================= Grid point 171 (31/84) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( 16.653 0.000 4.369) 17.217 1.179 ( 20.579 0.000 5.556) 21.316 1.728 ( 29.700 0.000 0.241) 29.701 1.743 ( 6.005 0.000 -8.564) 10.460 1.886 ( 6.520 0.000 1.400) 6.669 2.007 ( 2.240 0.000 3.707) 4.331 2.252 ( 13.874 0.000 -7.133) 15.600 2.555 ( 10.869 0.000 2.637) 11.184 3.416 ( -4.318 0.000 1.332) 4.519 3.918 ( 0.709 0.000 0.328) 0.781 4.569 ( 24.784 0.000 -2.093) 24.873 6.345 ( -18.420 0.000 3.010) 18.665 8.736 ( 20.731 0.000 0.972) 20.754 8.788 ( -6.021 0.000 4.194) 7.337 8.912 ( 22.831 0.000 -1.253) 22.865 9.294 ( 19.430 0.000 0.104) 19.430 10.993 ( 33.376 0.000 -24.920) 41.653 12.358 ( -24.926 0.000 23.698) 34.393 12.616 ( -6.018 0.000 2.549) 6.535 13.262 ( -8.159 0.000 -0.094) 8.159 13.505 ( -5.394 0.000 0.258) 5.400 13.872 ( 13.251 0.000 9.828) 16.498 15.152 ( -3.635 0.000 -17.297) 17.675 15.645 ( -5.802 0.000 -5.282) 7.846======================= Grid point 172 (32/84) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.155 ( 21.416 0.000 -0.504) 21.422 1.502 ( 11.757 0.000 2.591) 12.039 1.877 ( 7.700 0.000 -5.211) 9.298 1.886 ( 0.982 0.000 -1.756) 2.011 2.060 ( 2.995 0.000 2.496) 3.899 2.314 ( 21.393 0.000 1.886) 21.476 2.508 ( 10.501 0.000 -6.062) 12.125 2.809 ( 13.564 0.000 4.687) 14.351 3.414 ( 5.539 0.000 -0.299) 5.547 3.932 ( 0.657 0.000 0.170) 0.679 5.081 ( 26.349 0.000 -1.663) 26.401 6.029 ( -13.134 0.000 2.221) 13.320 8.544 ( -16.225 0.000 4.545) 16.850 9.207 ( 26.142 0.000 0.836) 26.155 9.435 ( 29.444 0.000 -0.927) 29.459 9.730 ( 22.082 0.000 0.828) 22.098 11.446 ( 14.111 0.000 -6.941) 15.726 11.921 ( -17.196 0.000 11.357) 20.608 12.587 ( 2.003 0.000 -3.243) 3.812 13.061 ( -12.278 0.000 0.367) 12.283 13.375 ( -7.672 0.000 -0.232) 7.675 14.122 ( 11.686 0.000 7.734) 14.013 15.061 ( -6.181 0.000 -6.463) 8.942 15.501 ( -8.566 0.000 -7.474) 11.368======================= Grid point 173 (33/84) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 22.383 0.000 -1.122) 22.411 1.655 ( 4.638 0.000 0.355) 4.652 1.901 ( 0.922 0.000 -0.497) 1.048 2.035 ( 7.618 0.000 -1.883) 7.847 2.119 ( 2.807 0.000 1.257) 3.075 2.569 ( 4.145 0.000 2.260) 4.721 2.676 ( 8.082 0.000 -5.973) 10.050 3.035 ( 8.276 0.000 6.325) 10.416 3.647 ( 16.263 0.000 -3.393) 16.614 3.943 ( 0.431 0.000 0.059) 0.435 5.579 ( 23.261 0.000 -1.039) 23.284 5.837 ( -6.263 0.000 1.005) 6.343 8.198 ( -17.851 0.000 1.910) 17.953 9.734 ( 26.312 0.000 0.638) 26.320 10.048 ( 31.940 0.000 -0.520) 31.945 10.124 ( 17.341 0.000 0.604) 17.352 11.508 ( -7.303 0.000 3.427) 8.067 11.767 ( 1.601 0.000 -1.439) 2.153 12.693 ( 8.431 0.000 -3.349) 9.072 12.778 ( -16.292 0.000 0.813) 16.313 13.207 ( -9.109 0.000 -0.739) 9.139 14.326 ( 8.815 0.000 6.539) 10.976 14.900 ( -10.005 0.000 -0.484) 10.017 15.323 ( -8.954 0.000 -6.696) 11.181======================= Grid point 174 (34/84) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( 1.756 0.000 -0.163) 1.763 1.895 ( 2.130 0.000 0.613) 2.217 2.053 ( 20.014 0.000 -1.055) 20.041 2.151 ( 3.186 0.000 -0.003) 3.186 2.175 ( 3.500 0.000 -0.091) 3.502 2.580 ( -1.055 0.000 2.863) 3.051 2.795 ( 3.230 0.000 -5.423) 6.312 3.123 ( 0.860 0.000 6.913) 6.967 3.949 ( 0.202 0.000 0.009) 0.202 3.963 ( 13.933 0.000 -6.459) 15.357 5.771 ( -0.994 0.000 0.591) 1.156 5.972 ( 15.943 0.000 -0.447) 15.949 7.877 ( -13.716 0.000 -2.771) 13.993 10.206 ( 20.458 0.000 0.472) 20.464 10.404 ( 10.825 0.000 0.528) 10.838 10.670 ( 30.364 0.000 -0.176) 30.365 11.353 ( -6.608 0.000 -0.904) 6.670 11.814 ( 1.845 0.000 0.610) 1.943 12.421 ( -19.560 0.000 1.184) 19.596 12.889 ( 10.263 0.000 -1.535) 10.377 13.029 ( -8.429 0.000 -1.177) 8.511 14.466 ( 5.292 0.000 6.535) 8.409 14.686 ( -10.784 0.000 0.119) 10.785 15.164 ( -6.761 0.000 -4.272) 7.998======================= Grid point 175 (35/84) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 0.472 0.000 -0.164) 0.499 1.913 ( 0.388 0.000 0.246) 0.459 2.182 ( 0.650 0.000 0.302) 0.717 2.232 ( 1.578 0.000 -0.369) 1.621 2.417 ( 14.230 0.000 0.730) 14.248 2.556 ( -1.331 0.000 4.504) 4.697 2.786 ( -3.719 0.000 -6.229) 7.255 3.107 ( -1.119 0.000 6.066) 6.169 3.952 ( 0.053 0.000 -0.005) 0.053 4.156 ( 5.128 0.000 -8.438) 9.874 5.771 ( 0.367 0.000 1.042) 1.105 6.189 ( 5.667 0.000 -0.087) 5.668 7.686 ( -5.134 0.000 -6.506) 8.288 10.498 ( 8.034 0.000 0.402) 8.044 10.547 ( 3.677 0.000 0.962) 3.801 11.197 ( 19.897 0.000 -0.208) 19.899 11.264 ( -2.293 0.000 -3.401) 4.102 11.836 ( 0.552 0.000 1.798) 1.881 12.042 ( -16.056 0.000 1.623) 16.138 12.901 ( -3.734 0.000 -1.456) 4.007 13.051 ( 4.957 0.000 0.223) 4.962 14.511 ( -4.020 0.000 -0.364) 4.037 14.541 ( 0.604 0.000 6.275) 6.304 15.069 ( -2.547 0.000 -2.650) 3.676======================= Grid point 183 (36/84) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 6.467 6.467 11.565) 14.745 0.698 ( 11.618 11.618 10.783) 19.653 1.417 ( 25.203 25.203 6.612) 36.251 1.729 ( 5.879 5.879 -10.458) 13.361 1.787 ( 4.836 4.836 -4.017) 7.931 2.043 ( 4.220 4.220 4.057) 7.216 2.099 ( 7.063 7.063 -5.295) 11.305 2.453 ( 2.949 2.949 0.199) 4.176 3.446 ( -7.181 -7.181 2.225) 10.396 4.085 ( 8.944 8.944 0.590) 12.663 4.160 ( 9.475 9.475 -1.952) 13.541 6.598 ( -11.857 -11.857 3.246) 17.080 8.299 ( -0.512 -0.512 0.845) 1.112 8.360 ( -3.581 -3.581 -0.119) 5.066 9.064 ( 24.824 24.824 0.564) 35.111 9.095 ( -3.699 -3.699 1.035) 5.332 10.604 ( 43.423 43.423 -38.579) 72.522 12.562 ( -4.875 -4.875 -0.983) 6.965 12.812 ( -22.609 -22.609 34.504) 47.041 13.280 ( -7.236 -7.236 -0.157) 10.234 13.487 ( -6.071 -6.071 0.582) 8.605 13.786 ( 12.213 12.213 10.332) 20.126 15.279 ( 0.543 0.543 -20.480) 20.494 15.725 ( -0.011 -0.011 -5.013) 5.013======================= Grid point 184 (37/84) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( 15.866 7.042 2.853) 17.591 1.096 ( 23.126 -2.886 6.488) 24.191 1.794 ( 6.978 9.286 -5.059) 12.669 1.864 ( 4.496 3.524 -1.445) 5.892 1.942 ( 17.465 7.215 0.625) 18.907 2.126 ( 4.975 8.746 3.268) 10.579 2.316 ( 14.263 6.455 -6.848) 17.088 2.606 ( 11.288 6.394 1.084) 13.018 3.321 ( -4.695 -6.996 1.139) 8.502 4.133 ( 1.660 18.779 0.164) 18.853 4.566 ( 24.909 0.089 -1.450) 24.952 6.306 ( -16.199 -4.253 2.987) 17.012 8.406 ( 8.217 -21.620 0.758) 23.141 8.489 ( 15.928 -17.361 1.449) 23.605 8.966 ( -7.096 -2.062 1.251) 7.494 9.576 ( 25.177 19.907 1.587) 32.135 11.283 ( 25.272 22.817 -17.955) 38.492 12.313 ( -20.544 -3.900 19.388) 28.516 12.498 ( -5.398 -11.105 2.086) 12.522 13.118 ( -9.533 -11.981 0.424) 15.317 13.369 ( -6.303 -10.111 0.358) 11.920 14.050 ( 13.732 14.578 9.103) 21.999 15.237 ( -4.553 3.450 -11.261) 12.627 15.718 ( -1.303 8.000 -10.708) 13.430======================= Grid point 185 (38/84) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 20.928 5.687 -0.702) 21.699 1.504 ( 16.622 0.072 3.405) 16.967 1.890 ( 2.478 3.301 -4.079) 5.803 1.916 ( 4.282 2.906 -1.644) 5.430 2.156 ( 4.555 9.404 2.120) 10.662 2.356 ( 15.092 2.089 2.202) 15.395 2.594 ( 11.953 6.951 -5.899) 15.033 2.840 ( 11.232 4.129 3.033) 12.345 3.296 ( 3.235 -8.034 -0.683) 8.688 4.181 ( 3.311 20.944 0.106) 21.205 5.082 ( 26.528 0.339 -1.232) 26.558 6.008 ( -13.073 -2.137 2.127) 13.416 8.461 ( -7.762 -10.854 4.223) 13.996 8.895 ( 23.648 -26.173 0.627) 35.280 8.971 ( 12.446 -25.453 -0.426) 28.336 10.040 ( 21.490 12.820 1.118) 25.048 11.626 ( 9.335 14.648 -2.768) 17.589 11.979 ( -11.887 5.386 6.987) 14.803 12.451 ( 0.664 -12.536 -3.577) 13.053 12.896 ( -12.943 -14.478 0.850) 19.439 13.234 ( -7.211 -10.905 0.071) 13.073 14.310 ( 12.295 16.301 6.944) 21.566 15.110 ( -8.081 1.522 -2.650) 8.640 15.659 ( -4.669 15.284 -10.241) 18.981======================= Grid point 186 (39/84) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 21.643 4.821 -1.042) 22.198 1.727 ( 6.683 6.332 1.053) 9.266 1.912 ( 1.038 1.260 -0.572) 1.730 2.049 ( 7.803 1.900 -2.181) 8.322 2.232 ( 3.422 11.011 1.253) 11.598 2.576 ( 6.473 0.476 2.522) 6.963 2.756 ( 5.428 7.214 -5.508) 10.576 3.028 ( 7.364 -0.569 5.329) 9.108 3.445 ( 9.959 -11.386 -3.021) 15.425 4.269 ( 5.658 23.732 -0.531) 24.403 5.582 ( 23.332 0.495 -0.790) 23.350 5.810 ( -6.805 -2.686 0.971) 7.380 8.189 ( -16.381 -1.194 1.975) 16.543 9.327 ( 21.513 -43.003 -0.035) 48.084 9.407 ( 25.718 -29.315 0.788) 39.005 10.417 ( 16.560 1.382 -0.589) 16.628 11.654 ( -3.641 14.244 3.757) 15.175 11.872 ( -0.667 5.489 -1.220) 5.662 12.498 ( 1.659 -15.863 -3.572) 16.344 12.611 ( -15.451 -15.122 1.125) 21.649 13.109 ( -4.221 -7.299 -0.434) 8.443 14.526 ( 9.383 17.697 5.853) 20.868 14.925 ( -10.304 1.188 0.226) 10.375 15.545 ( -6.445 19.849 -6.989) 22.008======================= Grid point 187 (40/84) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.798 ( 2.067 8.062 -0.099) 8.324 1.905 ( 1.580 0.981 0.542) 1.937 2.096 ( 20.286 4.498 -0.695) 20.790 2.184 ( 5.370 2.428 -1.184) 6.011 2.289 ( 2.198 11.945 0.168) 12.147 2.629 ( 0.285 4.119 3.381) 5.336 2.841 ( 2.690 4.806 -4.951) 7.406 3.110 ( 0.890 -1.143 5.856) 6.033 3.617 ( 6.607 -14.217 -3.943) 16.166 4.395 ( 6.536 24.217 -2.143) 25.175 5.733 ( -1.453 -3.756 0.561) 4.066 5.976 ( 15.957 0.516 -0.313) 15.969 7.885 ( -13.273 0.585 -2.435) 13.507 9.731 ( 18.111 -45.787 0.574) 49.242 9.883 ( 21.225 -29.326 0.620) 36.206 10.690 ( 10.967 -15.554 -2.031) 19.139 11.605 ( -0.111 21.493 1.154) 21.524 11.881 ( 1.441 0.543 0.110) 1.544 12.269 ( -17.282 -12.932 1.219) 21.619 12.460 ( -7.139 -27.084 -1.178) 28.034 13.112 ( 4.217 -0.037 -0.895) 4.311 14.668 ( 3.175 15.765 4.544) 16.712 14.729 ( -7.185 6.034 1.368) 9.482 15.423 ( -5.448 22.425 -4.192) 23.455======================= Grid point 188 (41/84) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.821 ( 0.524 8.372 -0.176) 8.390 1.920 ( 0.336 0.686 0.244) 0.802 2.253 ( 1.705 2.876 -0.965) 3.480 2.317 ( 0.741 12.410 -0.244) 12.434 2.464 ( 14.847 4.744 0.602) 15.598 2.618 ( -1.696 5.681 4.219) 7.277 2.830 ( -3.630 4.439 -4.525) 7.305 3.095 ( -0.995 -0.954 4.908) 5.098 3.700 ( 1.935 -14.178 -4.102) 14.886 4.496 ( 2.934 22.856 -3.724) 23.342 5.727 ( 0.214 -4.386 0.958) 4.494 6.193 ( 5.666 0.496 -0.009) 5.688 7.699 ( -5.022 1.045 -5.896) 7.816 9.992 ( 7.248 -41.246 0.497) 41.881 10.192 ( 8.729 -27.655 0.554) 29.005 10.842 ( 4.100 -33.100 -2.466) 33.444 11.668 ( 6.181 24.119 0.437) 24.902 11.928 ( 1.860 3.440 1.069) 4.054 11.951 ( -12.611 -5.993 1.168) 14.012 12.296 ( -6.832 -40.253 -0.474) 40.832 13.205 ( 3.322 1.205 -0.347) 3.551 14.567 ( -4.266 5.388 -1.007) 6.946 14.757 ( 1.820 19.402 6.356) 20.498 15.346 ( -2.119 23.663 -2.795) 23.921======================= Grid point 197 (42/84) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( 14.292 14.292 0.417) 20.216 1.202 ( 13.582 13.582 6.345) 20.229 1.909 ( 1.892 1.892 0.135) 2.680 2.005 ( 7.525 7.525 -8.357) 13.530 2.088 ( 9.741 9.741 2.453) 13.992 2.310 ( 9.161 9.161 2.046) 13.117 2.455 ( 8.474 8.474 -0.313) 11.988 2.813 ( 11.941 11.941 -3.613) 17.269 3.200 ( -4.405 -4.405 0.132) 6.230 4.563 ( 14.544 14.544 0.587) 20.577 4.607 ( 13.404 13.404 -1.134) 18.990 6.165 ( -9.952 -9.952 2.695) 14.330 8.092 ( -8.738 -8.738 0.771) 12.382 8.280 ( -1.997 -1.997 1.839) 3.370 8.861 ( -8.488 -8.488 1.072) 12.051 9.920 ( 14.091 14.091 3.195) 20.182 11.703 ( 17.349 17.349 -5.950) 25.247 12.223 ( -12.900 -12.900 -2.093) 18.363 12.257 ( -2.842 -2.842 10.200) 10.964 12.853 ( -14.393 -14.393 0.534) 20.361 13.182 ( -8.623 -8.623 0.601) 12.209 14.365 ( 16.367 16.367 7.308) 24.272 15.213 ( -4.725 -4.725 -3.002) 7.326 15.898 ( 7.781 7.781 -13.559) 17.463======================= Grid point 198 (43/84) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.387 ( 19.246 12.247 -0.715) 22.823 1.550 ( 19.111 6.102 4.260) 20.509 1.935 ( 0.680 1.626 0.011) 1.763 2.079 ( 2.766 11.802 -4.807) 13.040 2.327 ( 11.159 3.084 0.059) 11.577 2.453 ( 6.881 12.026 3.020) 14.181 2.685 ( 12.958 2.577 0.580) 13.225 2.972 ( 3.265 5.741 -1.730) 6.827 3.190 ( 3.933 -0.762 -3.134) 5.087 4.661 ( 5.154 26.389 0.048) 26.887 5.108 ( 26.582 2.613 -0.397) 26.714 5.938 ( -11.968 -5.176 1.870) 13.173 8.061 ( 4.264 -24.527 1.946) 24.971 8.399 ( 12.688 -21.043 1.257) 24.604 8.642 ( -12.471 -10.871 0.557) 16.554 10.133 ( 7.727 -2.122 2.049) 8.271 11.893 ( -4.102 1.455 -0.894) 4.443 11.970 ( -4.397 -3.035 3.231) 6.243 12.314 ( 5.830 5.540 -3.148) 8.637 12.555 ( -15.408 -19.253 0.953) 24.678 13.028 ( -6.638 -9.674 0.524) 11.744 14.673 ( 14.432 19.047 5.484) 24.519 15.089 ( -7.276 -2.854 -0.085) 7.816 15.986 ( 1.195 15.018 -9.815) 17.981======================= Grid point 199 (44/84) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.786 ( 19.846 9.892 -0.396) 22.179 1.870 ( 11.610 8.046 1.925) 14.257 1.948 ( 1.859 2.279 -0.170) 2.946 2.153 ( 5.344 9.058 -3.070) 10.956 2.484 ( 5.540 10.549 0.013) 11.915 2.610 ( 7.840 5.756 3.632) 10.382 2.895 ( 6.928 5.434 -1.874) 9.002 3.023 ( 3.877 0.006 1.570) 4.183 3.299 ( 5.799 -2.419 -4.145) 7.528 4.777 ( 6.294 26.812 -0.358) 27.543 5.607 ( 23.171 2.218 -0.259) 23.278 5.733 ( -8.184 -5.143 0.906) 9.708 8.112 ( -6.036 -9.574 2.438) 11.577 8.488 ( 5.065 -37.647 -1.095) 38.002 8.755 ( 20.873 -33.455 1.009) 39.446 10.229 ( 1.889 -16.630 -0.568) 16.747 11.672 ( -11.484 -24.948 -1.557) 27.509 11.963 ( -3.922 9.741 3.021) 10.927 12.265 ( -9.959 -13.028 1.176) 16.441 12.386 ( -2.620 3.464 -1.942) 4.758 12.959 ( 0.730 -8.150 -0.295) 8.188 14.906 ( 3.079 12.473 2.448) 13.078 14.959 ( 0.305 9.196 2.560) 9.550 15.963 ( -2.953 19.798 -6.060) 20.914======================= Grid point 200 (45/84) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.931 ( 0.694 1.589 0.450) 1.791 2.005 ( 3.215 12.150 0.198) 12.570 2.224 ( 18.555 8.144 -1.120) 20.294 2.282 ( 7.636 7.930 -1.401) 11.097 2.569 ( 3.165 13.307 -0.817) 13.703 2.729 ( 4.154 7.385 4.277) 9.492 2.975 ( 2.081 7.938 -2.568) 8.599 3.091 ( 1.380 -0.187 2.692) 3.031 3.401 ( 4.370 -7.360 -4.109) 9.495 4.896 ( 5.402 25.980 -1.096) 26.558 5.625 ( -2.894 -7.132 0.541) 7.716 5.997 ( 15.775 1.735 -0.022) 15.871 7.880 ( -12.551 -2.020 -1.650) 12.819 8.775 ( 19.306 -49.051 0.396) 52.715 9.189 ( 21.544 -38.173 0.679) 43.839 10.193 ( -5.899 -30.549 -1.992) 31.177 11.469 ( -9.060 -36.528 -0.788) 37.643 11.778 ( -11.469 -14.742 1.140) 18.713 12.186 ( -0.591 12.134 1.499) 12.241 12.247 ( -9.067 2.341 0.224) 9.367 13.034 ( 5.201 -7.430 -0.721) 9.098 14.798 ( -5.727 5.650 -0.413) 8.056 15.105 ( 6.559 21.990 4.791) 23.443 15.893 ( -3.520 22.660 -3.707) 23.230======================= Grid point 201 (46/84) =======================q-point: ( 0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( 0.219 1.290 0.273) 1.337 2.039 ( 0.697 12.915 -0.200) 12.935 2.351 ( 2.024 7.297 -1.578) 7.735 2.563 ( 7.090 8.503 -4.179) 11.833 2.645 ( 9.133 14.063 2.485) 16.951 2.775 ( 0.053 11.408 4.234) 12.169 2.945 ( -5.381 6.303 0.359) 8.295 3.094 ( 0.101 2.131 0.459) 2.182 3.463 ( 1.658 -9.658 -4.416) 10.748 4.974 ( 2.176 24.953 -1.746) 25.108 5.599 ( -0.287 -8.522 0.822) 8.566 6.211 ( 5.585 1.418 0.159) 5.764 7.698 ( -5.027 -2.673 -4.177) 7.062 9.132 ( 13.307 -43.271 0.303) 45.272 9.528 ( 10.401 -37.464 0.495) 38.884 10.026 ( -8.278 -46.074 -1.790) 46.845 11.326 ( -4.522 -46.876 -0.038) 47.093 11.611 ( -4.514 -19.716 0.837) 20.243 12.076 ( -5.030 1.660 0.388) 5.311 12.207 ( 0.493 21.260 1.316) 21.306 13.115 ( 2.365 -9.278 -0.498) 9.588 14.717 ( -2.194 9.494 -1.024) 9.798 15.192 ( 2.186 22.544 4.980) 23.190 15.841 ( -1.480 24.013 -2.650) 24.204======================= Grid point 211 (47/84) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( 16.814 16.814 -0.345) 23.781 1.761 ( 14.492 14.492 4.072) 20.895 1.961 ( 1.079 1.079 -0.219) 1.542 2.307 ( 7.752 7.752 -6.452) 12.721 2.370 ( 5.700 5.700 1.784) 8.256 2.732 ( 11.763 11.763 1.192) 16.678 2.747 ( 6.792 6.792 4.269) 10.510 2.995 ( -0.701 -0.701 -0.955) 1.377 3.268 ( 5.257 5.257 -6.035) 9.575 5.177 ( 15.866 15.866 0.444) 22.442 5.199 ( 15.678 15.678 -0.389) 22.176 5.798 ( -8.954 -8.954 1.425) 12.742 7.686 ( -11.289 -11.289 0.832) 15.986 8.131 ( -5.522 -5.522 1.221) 7.905 8.402 ( -14.757 -14.757 0.675) 20.881 10.030 ( -6.793 -6.793 1.321) 9.697 11.528 ( -21.951 -21.951 -1.812) 31.096 12.141 ( -21.675 -21.675 0.527) 30.657 12.185 ( 10.850 10.850 3.795) 15.806 12.480 ( 6.831 6.831 -2.961) 10.105 12.848 ( -8.218 -8.218 0.695) 11.642 15.001 ( 4.065 4.065 1.527) 5.949 15.051 ( 9.036 9.036 3.093) 13.148 16.205 ( 7.008 7.008 -7.026) 12.148======================= Grid point 212 (48/84) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( 2.663 3.168 0.687) 4.196 2.061 ( 14.398 11.282 2.122) 18.414 2.066 ( 16.664 12.980 -0.294) 21.125 2.374 ( 3.166 12.160 -2.771) 12.867 2.560 ( 9.336 1.395 -1.127) 9.507 2.843 ( 5.908 12.075 3.769) 13.961 2.996 ( 9.841 6.547 0.438) 11.828 3.012 ( 4.289 0.121 -0.528) 4.323 3.336 ( 1.656 4.164 -5.000) 6.714 5.300 ( 5.675 25.591 -0.125) 26.213 5.607 ( -9.376 -7.542 0.872) 12.065 5.673 ( 22.242 4.387 0.078) 22.670 7.639 ( 6.016 -29.229 0.320) 29.844 8.058 ( -17.457 -13.633 0.089) 22.150 8.183 ( 8.722 -22.835 0.976) 24.463 9.878 ( -9.357 -17.031 -0.073) 19.432 11.107 ( -20.319 -29.398 -1.050) 35.752 11.694 ( -22.263 -25.428 0.433) 33.800 12.368 ( 6.152 11.443 1.948) 13.137 12.481 ( -6.705 4.346 -0.232) 7.994 12.770 ( 1.350 -11.313 -0.331) 11.398 14.960 ( -2.155 2.202 -0.089) 3.083 15.318 ( 12.014 17.627 3.598) 21.633 16.278 ( 1.010 11.822 -4.513) 12.694======================= Grid point 213 (49/84) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( 0.336 1.652 0.445) 1.744 2.253 ( 5.069 12.561 0.577) 13.557 2.417 ( 13.346 11.361 -1.537) 17.594 2.486 ( 10.760 11.946 -0.345) 16.081 2.709 ( 5.856 3.299 -0.712) 6.759 2.954 ( 4.684 11.351 3.033) 12.649 3.097 ( 5.611 1.007 -1.946) 6.024 3.162 ( 4.414 11.564 1.261) 12.442 3.345 ( -0.464 1.642 -3.602) 3.986 5.399 ( 3.932 23.758 -0.484) 24.086 5.458 ( -5.110 -8.979 0.657) 10.352 6.047 ( 15.002 3.184 0.167) 15.337 7.677 ( -13.309 -28.567 -1.077) 31.533 7.948 ( 18.334 -24.184 0.327) 30.350 8.464 ( 17.615 -33.324 0.529) 37.698 9.612 ( -18.665 -25.672 -1.044) 31.757 10.732 ( -17.386 -35.644 -0.077) 39.658 11.311 ( -15.308 -29.228 0.615) 33.000 12.234 ( -12.087 -1.960 -0.570) 12.258 12.509 ( 4.383 14.312 2.476) 15.172 12.822 ( 2.552 -14.082 -0.721) 14.330 14.932 ( -0.803 7.610 -0.799) 7.694 15.507 ( 7.095 18.092 3.390) 19.727 16.269 ( -1.271 15.050 -2.890) 15.378======================= Grid point 214 (50/84) =======================q-point: ( 0.46 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.969 ( 0.152 1.646 0.399) 1.701 2.304 ( 0.965 13.311 -0.299) 13.349 2.534 ( 2.367 10.698 -1.097) 11.012 2.723 ( 5.237 8.138 -3.614) 10.330 2.842 ( 10.155 5.743 2.788) 11.995 2.994 ( -1.934 9.071 2.414) 9.584 3.175 ( -1.128 18.035 0.982) 18.097 3.199 ( 3.176 7.234 -1.616) 8.064 3.326 ( -1.100 -3.371 -3.093) 4.705 5.391 ( -1.265 -10.688 0.653) 10.782 5.462 ( 1.564 22.162 -0.586) 22.224 6.249 ( 5.274 2.377 0.236) 5.789 7.466 ( -5.951 -24.658 -1.504) 25.410 8.418 ( 24.769 -25.941 -0.226) 35.868 8.778 ( 10.736 -37.161 0.200) 38.681 9.156 ( -24.398 -38.208 -1.512) 45.359 10.454 ( -8.942 -39.492 0.847) 40.500 11.114 ( -4.689 -30.344 0.867) 30.717 12.045 ( -5.586 -4.570 -0.308) 7.224 12.568 ( 1.509 15.092 1.882) 15.284 12.856 ( 0.891 -16.709 -0.707) 16.747 14.924 ( -0.135 10.863 -1.274) 10.938 15.600 ( 2.313 18.183 3.390) 18.641 16.246 ( -0.757 16.628 -2.131) 16.781======================= Grid point 225 (51/84) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.980 ( 0.923 0.923 0.462) 1.385 2.305 ( 12.192 12.192 2.498) 17.422 2.371 ( 16.645 16.645 -0.167) 23.540 2.578 ( 4.978 4.978 0.918) 7.100 2.624 ( 8.574 8.574 -4.853) 13.061 3.017 ( 5.412 5.412 0.552) 7.674 3.025 ( 4.417 4.417 0.457) 6.263 3.216 ( 12.535 12.535 1.597) 17.798 3.402 ( 1.949 1.949 -3.861) 4.744 5.435 ( -9.678 -9.678 0.855) 13.714 5.760 ( 12.940 12.940 0.228) 18.301 5.773 ( 12.669 12.669 -0.206) 17.918 7.200 ( -14.936 -14.936 -0.628) 21.132 7.772 ( -13.934 -13.934 0.075) 19.706 7.894 ( -5.807 -5.807 0.624) 8.235 9.578 ( -14.368 -14.368 0.799) 20.335 10.558 ( -25.620 -25.620 -0.198) 36.232 11.152 ( -28.021 -28.021 -0.102) 39.628 12.465 ( -5.272 -5.272 -2.074) 7.739 12.511 ( -9.290 -9.290 0.315) 13.142 12.617 ( 7.582 7.582 3.104) 11.163 15.018 ( 3.421 3.421 -0.704) 4.890 15.616 ( 12.425 12.425 2.691) 17.776 16.438 ( 4.848 4.848 -3.055) 7.505======================= Grid point 226 (52/84) =======================q-point: ( 0.38 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.994 ( 0.545 1.380 0.566) 1.588 2.489 ( 5.600 10.932 0.475) 12.292 2.638 ( 6.674 8.691 -0.388) 10.964 2.722 ( 13.796 11.348 1.840) 17.958 2.794 ( 6.793 7.859 -2.958) 10.801 3.108 ( 6.041 1.081 -1.842) 6.408 3.158 ( 6.118 10.859 1.464) 12.549 3.411 ( -0.782 3.633 -2.352) 4.398 3.441 ( 9.384 14.465 1.254) 17.288 5.248 ( -8.426 -11.288 0.854) 14.112 5.842 ( 3.003 19.779 -0.242) 20.007 6.114 ( 13.764 3.276 0.042) 14.149 6.969 ( -10.870 -34.132 -0.208) 35.822 7.657 ( 5.992 -11.618 -0.900) 13.103 7.930 ( 7.901 -19.881 0.262) 21.395 9.232 ( -22.753 -13.322 0.990) 26.384 10.110 ( -19.401 -26.608 0.734) 32.938 10.663 ( -19.388 -35.467 0.140) 40.421 12.164 ( -16.148 -4.655 -0.796) 16.825 12.479 ( -0.755 -19.671 -0.826) 19.703 12.745 ( 4.862 9.153 2.646) 10.697 15.084 ( 3.019 7.427 -1.354) 8.130 15.809 ( 7.097 12.368 2.142) 14.419 16.491 ( 1.097 7.739 -2.010) 8.071======================= Grid point 227 (53/84) =======================q-point: ( 0.46 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.002 ( 0.211 1.619 0.610) 1.743 2.547 ( 1.097 10.916 -0.504) 10.983 2.727 ( 2.392 6.761 0.550) 7.192 2.881 ( 2.150 8.600 -2.581) 9.233 2.950 ( 6.916 7.832 1.694) 10.585 3.224 ( 4.277 1.276 -1.184) 4.618 3.250 ( 2.967 13.831 0.378) 14.151 3.380 ( -1.945 5.725 -1.471) 6.223 3.561 ( 2.684 18.176 0.742) 18.388 5.130 ( -3.103 -14.434 0.923) 14.792 5.883 ( 1.081 18.886 -0.414) 18.922 6.298 ( 4.767 2.358 0.034) 5.318 6.787 ( -5.699 -38.894 0.262) 39.310 8.004 ( 25.913 -19.265 -1.444) 32.322 8.107 ( 6.832 -29.802 -0.191) 30.576 8.672 ( -31.328 -10.133 0.324) 32.927 9.822 ( -8.496 -23.632 1.589) 25.163 10.423 ( -5.443 -39.203 1.019) 39.592 11.917 ( -7.259 -7.804 -0.733) 10.683 12.467 ( -0.361 -22.172 -0.863) 22.192 12.808 ( 1.572 9.353 2.305) 9.761 15.127 ( 1.174 9.361 -1.754) 9.596 15.900 ( 2.273 12.237 1.901) 12.591 16.499 ( 0.031 9.252 -1.480) 9.370======================= Grid point 239 (54/84) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 0.935 0.935 0.734) 1.512 2.663 ( 6.051 6.051 -0.212) 8.560 2.734 ( 3.369 3.369 -0.488) 4.790 2.954 ( 10.963 10.963 1.755) 15.604 2.984 ( 8.749 8.749 -0.397) 12.380 3.154 ( 3.686 3.686 -1.202) 5.350 3.391 ( 11.995 11.995 0.221) 16.965 3.463 ( 1.528 1.528 -1.491) 2.626 3.700 ( 11.492 11.492 0.612) 16.264 5.020 ( -11.392 -11.392 1.060) 16.146 6.161 ( 7.320 7.320 -0.263) 10.355 6.171 ( 7.365 7.365 -0.305) 10.420 6.398 ( -23.384 -23.384 0.381) 33.071 7.543 ( 2.350 2.350 -1.890) 3.823 7.680 ( -6.319 -6.319 -0.135) 8.937 8.998 ( -13.763 -13.763 2.892) 19.678 9.701 ( -14.568 -14.568 1.461) 20.654 9.982 ( -30.130 -30.130 -0.073) 42.611 12.053 ( -12.427 -12.427 -1.373) 17.627 12.093 ( -11.670 -11.670 -0.374) 16.509 12.883 ( 4.984 4.984 2.604) 7.514 15.211 ( 5.192 5.192 -1.912) 7.587 15.998 ( 6.905 6.905 1.230) 9.843 16.593 ( 3.032 3.032 -1.306) 4.483======================= Grid point 240 (55/84) =======================q-point: ( 0.46 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( 0.339 1.175 0.820) 1.472 2.725 ( 1.092 6.955 -0.647) 7.070 2.797 ( 2.097 1.831 -0.360) 2.807 3.080 ( 2.385 10.014 0.156) 10.295 3.124 ( 4.319 8.289 2.012) 9.561 3.232 ( 2.887 1.085 0.488) 3.122 3.476 ( 0.081 3.742 -1.500) 4.032 3.588 ( 6.326 18.237 -0.330) 19.306 3.872 ( 4.984 12.934 -0.156) 13.862 4.833 ( -6.021 -15.376 1.117) 16.550 6.071 ( -8.814 -31.321 0.859) 32.549 6.192 ( 0.671 12.140 -0.487) 12.168 6.337 ( 4.388 1.456 -0.361) 4.637 7.623 ( -0.536 -18.806 -0.658) 18.825 7.756 ( 15.129 -2.965 -2.324) 15.591 8.608 ( -21.605 0.191 2.718) 21.776 9.523 ( -4.169 -10.551 1.756) 11.480 9.608 ( -7.607 -38.592 1.412) 39.360 11.764 ( -9.025 -6.959 -0.898) 11.432 12.015 ( -1.710 -22.204 -0.885) 22.288 12.947 ( 1.559 4.929 2.545) 5.762 15.282 ( 1.840 6.112 -2.255) 6.769 16.086 ( 2.184 6.755 0.757) 7.139 16.627 ( 0.704 4.101 -0.924) 4.262======================= Grid point 253 (56/84) =======================q-point: ( 0.46 0.46 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.046 ( 0.427 0.427 0.941) 1.118 2.816 ( 1.874 1.874 -0.642) 2.726 2.823 ( 1.146 1.146 -0.595) 1.726 3.230 ( 3.411 3.411 1.925) 5.194 3.233 ( 3.330 3.330 1.851) 5.060 3.260 ( 1.280 1.280 1.978) 2.682 3.525 ( 1.268 1.268 -1.951) 2.649 3.927 ( 13.429 13.429 -0.568) 19.000 4.057 ( 5.461 5.461 -0.987) 7.786 4.544 ( -12.149 -12.149 1.321) 17.231 5.624 ( -12.299 -12.299 1.070) 17.426 6.354 ( 2.555 2.555 -0.619) 3.666 6.358 ( 2.249 2.249 -0.590) 3.235 7.371 ( -6.537 -6.537 -1.000) 9.299 7.902 ( 14.457 14.457 -2.926) 20.654 8.588 ( -5.881 -5.881 4.063) 9.257 8.856 ( -24.548 -24.548 1.361) 34.743 9.503 ( 0.930 0.930 2.402) 2.738 11.658 ( -5.903 -5.903 -0.949) 8.402 11.675 ( -7.348 -7.348 -0.818) 10.424 13.009 ( 1.518 1.518 2.645) 3.407 15.364 ( 2.103 2.103 -2.564) 3.926 16.173 ( 2.124 2.124 0.141) 3.007 16.675 ( 1.085 1.085 -0.616) 1.654======================= Grid point 338 (57/84) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( -0.000 -0.000 11.053) 11.053 0.733 ( -0.000 -0.000 11.053) 11.053 1.190 ( 0.000 0.000 16.820) 16.820 1.377 ( 0.000 0.000 -8.532) 8.532 1.377 ( -0.000 -0.000 -8.532) 8.532 2.026 ( 0.000 -0.000 1.472) 1.472 2.026 ( 0.000 0.000 1.472) 1.472 2.349 ( 0.000 0.000 -11.868) 11.868 3.749 ( 0.000 0.000 2.034) 2.034 3.912 ( 0.000 0.000 0.330) 0.330 3.912 ( -0.000 -0.000 0.330) 0.330 6.983 ( 0.000 0.000 0.030) 0.030 8.326 ( 0.000 0.000 1.253) 1.253 8.326 ( 0.000 0.000 1.253) 1.253 8.397 ( 0.000 0.000 -1.548) 1.548 8.397 ( 0.000 0.000 -1.548) 1.548 9.182 ( 0.000 0.000 0.462) 0.462 12.645 ( 0.000 0.000 -0.204) 0.204 13.412 ( 0.000 0.000 -0.315) 0.315 13.412 ( 0.000 0.000 -0.315) 0.315 13.628 ( -0.000 0.000 0.419) 0.419 13.628 ( 0.000 0.000 0.419) 0.419 15.473 ( 0.000 0.000 1.635) 1.635 15.759 ( -0.000 -0.000 -0.314) 0.314======================= Grid point 339 (58/84) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.879 ( -1.395 0.000 15.612) 15.674 0.952 ( 18.562 0.000 9.217) 20.724 1.173 ( 18.061 0.000 -4.783) 18.683 1.426 ( 4.620 0.000 -8.620) 9.780 1.634 ( 18.269 0.000 0.534) 18.276 2.034 ( 0.830 0.000 1.409) 1.635 2.101 ( 0.838 0.000 5.833) 5.893 2.307 ( 5.606 0.000 -10.392) 11.808 3.598 ( -9.816 0.000 1.592) 9.944 3.916 ( 0.353 0.000 0.293) 0.459 4.108 ( 17.100 0.000 -0.428) 17.106 6.770 ( -17.636 0.000 1.122) 17.671 8.440 ( 11.295 0.000 1.130) 11.351 8.524 ( 12.707 0.000 -1.391) 12.783 8.642 ( 20.344 0.000 0.031) 20.344 9.156 ( -1.714 0.000 0.537) 1.797 9.372 ( 77.055 0.000 -10.228) 77.731 12.603 ( -3.701 0.000 -0.373) 3.720 13.302 ( -13.559 0.000 2.544) 13.796 13.374 ( -3.822 0.000 -0.249) 3.831 13.598 ( -3.011 0.000 0.354) 3.031 13.846 ( 19.585 0.000 6.132) 20.522 15.038 ( -32.777 0.000 -4.377) 33.068 15.713 ( -4.449 0.000 -0.276) 4.457======================= Grid point 340 (59/84) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 6.721 0.000 4.016) 7.830 1.333 ( 17.538 0.000 8.372) 19.433 1.550 ( 8.196 0.000 -9.164) 12.294 1.642 ( 20.219 0.000 -4.701) 20.758 2.003 ( 17.302 0.000 6.474) 18.473 2.058 ( 1.599 0.000 1.199) 1.999 2.145 ( 9.690 0.000 -3.589) 10.333 2.558 ( 15.422 0.000 -1.148) 15.465 3.442 ( -5.447 0.000 0.793) 5.505 3.925 ( 0.543 0.000 0.202) 0.580 4.531 ( 24.757 0.000 -1.077) 24.780 6.398 ( -18.557 0.000 1.484) 18.616 8.759 ( 20.527 0.000 0.876) 20.545 8.871 ( -4.220 0.000 2.585) 4.948 8.884 ( 23.207 0.000 -1.049) 23.231 9.296 ( 20.389 0.000 0.049) 20.389 10.650 ( 48.713 0.000 -7.868) 49.344 12.523 ( -4.217 0.000 0.180) 4.221 12.805 ( -33.916 0.000 7.497) 34.735 13.261 ( -7.739 0.000 -0.055) 7.739 13.510 ( -5.827 0.000 0.156) 5.829 14.195 ( 10.345 0.000 20.073) 22.582 14.682 ( 1.934 0.000 -24.291) 24.368 15.584 ( -8.616 0.000 -1.092) 8.684======================= Grid point 341 (60/84) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 18.911 0.000 -0.321) 18.914 1.568 ( 6.854 0.000 2.927) 7.453 1.773 ( 13.171 0.000 -3.848) 13.721 1.850 ( 4.048 0.000 -1.149) 4.208 2.096 ( 2.087 0.000 0.845) 2.251 2.351 ( 16.783 0.000 1.297) 16.833 2.419 ( 13.103 0.000 -2.286) 13.300 2.870 ( 15.664 0.000 1.245) 15.713 3.411 ( 3.246 0.000 -0.020) 3.246 3.936 ( 0.517 0.000 0.105) 0.527 5.050 ( 26.888 0.000 -0.948) 26.905 6.070 ( -14.147 0.000 1.209) 14.199 8.634 ( -17.287 0.000 2.789) 17.510 9.225 ( 25.881 0.000 0.627) 25.889 9.415 ( 29.908 0.000 -0.683) 29.916 9.746 ( 22.128 0.000 0.482) 22.133 11.352 ( 24.620 0.000 -2.071) 24.707 12.115 ( -29.868 0.000 5.757) 30.418 12.512 ( 1.291 0.000 -2.884) 3.160 13.068 ( -11.789 0.000 0.235) 11.791 13.370 ( -8.204 0.000 -0.151) 8.205 14.330 ( 6.849 0.000 9.911) 12.047 14.851 ( 7.674 0.000 -10.858) 13.296 15.382 ( -11.362 0.000 -2.779) 11.697======================= Grid point 342 (61/84) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( 22.994 0.000 -0.852) 23.010 1.663 ( 3.342 0.000 0.243) 3.351 1.895 ( 1.236 0.000 -0.077) 1.239 2.004 ( 9.674 0.000 -0.860) 9.712 2.137 ( 2.022 0.000 0.449) 2.072 2.572 ( 5.177 0.000 -2.026) 5.559 2.625 ( 8.479 0.000 1.051) 8.544 3.136 ( 10.015 0.000 2.717) 10.377 3.577 ( 12.286 0.000 -2.333) 12.506 3.944 ( 0.352 0.000 0.037) 0.354 5.559 ( 23.895 0.000 -0.576) 23.902 5.856 ( -7.218 0.000 0.596) 7.242 8.235 ( -21.946 0.000 1.116) 21.974 9.747 ( 26.081 0.000 0.428) 26.085 10.037 ( 32.379 0.000 -0.355) 32.381 10.133 ( 16.919 0.000 0.223) 16.920 11.603 ( -12.116 0.000 4.774) 13.023 11.717 ( 3.664 0.000 -3.174) 4.847 12.625 ( 9.806 0.000 -2.212) 10.052 12.795 ( -15.856 0.000 0.543) 15.865 13.192 ( -9.622 0.000 -0.497) 9.635 14.482 ( 7.907 0.000 6.206) 10.052 14.880 ( -5.331 0.000 -1.295) 5.486 15.173 ( -8.419 0.000 -5.352) 9.977======================= Grid point 343 (62/84) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.711 ( 1.654 0.000 -0.101) 1.658 1.908 ( 0.905 0.000 0.477) 1.023 2.028 ( 22.123 0.000 -0.965) 22.144 2.151 ( 5.131 0.000 -0.001) 5.131 2.173 ( 1.688 0.000 -0.057) 1.688 2.621 ( 0.936 0.000 0.290) 0.980 2.741 ( 3.123 0.000 0.082) 3.124 3.239 ( 0.561 0.000 3.490) 3.534 3.823 ( 11.055 0.000 -4.943) 12.110 3.949 ( 0.175 0.000 0.005) 0.175 5.781 ( -0.980 0.000 0.265) 1.015 5.964 ( 16.425 0.000 -0.233) 16.427 7.822 ( -18.361 0.000 -1.746) 18.444 10.216 ( 20.329 0.000 0.301) 20.331 10.411 ( 11.135 0.000 0.136) 11.135 10.667 ( 30.604 0.000 -0.121) 30.605 11.340 ( -10.410 0.000 -0.281) 10.414 11.825 ( 3.697 0.000 0.351) 3.713 12.446 ( -19.193 0.000 0.803) 19.210 12.858 ( 12.372 0.000 -0.955) 12.409 13.005 ( -8.822 0.000 -0.796) 8.857 14.620 ( 5.329 0.000 6.156) 8.142 14.688 ( -11.356 0.000 -0.066) 11.356 15.055 ( -4.426 0.000 -4.658) 6.425======================= Grid point 344 (63/84) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( 0.500 0.000 -0.101) 0.510 1.918 ( 0.248 0.000 0.165) 0.298 2.189 ( 0.526 0.000 0.281) 0.596 2.223 ( 1.690 0.000 -0.322) 1.720 2.410 ( 14.107 0.000 -0.650) 14.122 2.635 ( 1.211 0.000 0.343) 1.258 2.736 ( -3.828 0.000 2.037) 4.336 3.200 ( -2.624 0.000 2.455) 3.594 3.952 ( 0.049 0.000 -0.003) 0.049 3.977 ( 4.117 0.000 -6.152) 7.403 5.785 ( 0.599 0.000 0.259) 0.652 6.187 ( 5.846 0.000 -0.035) 5.846 7.560 ( -7.150 0.000 -3.825) 8.109 10.506 ( 8.008 0.000 0.254) 8.012 10.566 ( 4.230 0.000 0.567) 4.267 11.192 ( 19.509 0.000 -0.140) 19.510 11.199 ( -3.761 0.000 -2.002) 4.261 11.871 ( 1.105 0.000 1.037) 1.515 12.075 ( -15.451 0.000 1.089) 15.490 12.871 ( -3.893 0.000 -0.979) 4.015 13.055 ( 6.059 0.000 0.117) 6.060 14.493 ( -5.957 0.000 -0.623) 5.990 14.700 ( 1.971 0.000 6.507) 6.798 14.991 ( -1.782 0.000 -3.921) 4.307======================= Grid point 352 (64/84) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.854 ( -3.075 -3.075 7.985) 9.092 0.936 ( 8.957 8.957 9.080) 15.586 1.481 ( 21.992 21.992 -1.964) 31.164 1.512 ( 6.303 6.303 -8.263) 12.155 1.736 ( 10.802 10.802 1.032) 15.311 2.091 ( -0.045 -0.045 2.778) 2.779 2.097 ( 3.783 3.783 1.242) 5.493 2.369 ( 8.241 8.241 -5.706) 12.976 3.488 ( -8.065 -8.065 1.277) 11.477 4.096 ( 8.979 8.979 0.363) 12.703 4.130 ( 9.020 9.020 -0.776) 12.780 6.651 ( -11.552 -11.552 1.358) 16.394 8.321 ( -2.052 -2.052 1.041) 3.083 8.351 ( -1.024 -1.024 -0.649) 1.587 9.075 ( 26.454 26.454 0.344) 37.413 9.116 ( -3.481 -3.481 0.705) 4.974 10.112 ( 53.250 53.250 -10.317) 76.010 12.543 ( -5.459 -5.459 -0.616) 7.745 13.195 ( -15.294 -15.294 6.192) 22.498 13.277 ( -6.895 -6.895 -0.100) 9.752 13.499 ( -6.148 -6.148 0.358) 8.702 14.097 ( 17.941 17.941 14.390) 29.170 14.844 ( -11.765 -11.765 -16.033) 23.106 15.678 ( -3.477 -3.477 -0.684) 4.965======================= Grid point 353 (65/84) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 9.242 3.632 2.174) 10.165 1.254 ( 19.640 -1.887 6.821) 20.876 1.628 ( 5.782 8.821 -7.510) 12.948 1.831 ( 9.004 9.425 -1.182) 13.088 2.019 ( 16.409 3.097 3.812) 17.128 2.169 ( 4.818 8.576 0.984) 9.886 2.199 ( 12.904 7.430 -3.605) 15.321 2.602 ( 13.610 4.601 -0.787) 14.389 3.344 ( -5.841 -7.406 0.706) 9.459 4.136 ( 1.763 18.488 0.058) 18.572 4.540 ( 24.826 1.060 -0.744) 24.860 6.359 ( -16.508 -4.272 1.504) 17.118 8.418 ( 10.622 -22.300 0.328) 24.703 8.517 ( 15.867 -16.539 0.865) 22.935 8.993 ( -7.754 -2.280 0.925) 8.135 9.607 ( 25.607 22.070 0.979) 33.819 11.035 ( 37.461 30.455 -5.746) 48.619 12.420 ( -6.355 -9.705 -0.467) 11.610 12.695 ( -30.475 -10.887 7.497) 33.218 13.126 ( -9.105 -11.830 0.290) 14.930 13.376 ( -6.574 -9.778 0.236) 11.785 14.345 ( 7.128 10.923 17.884) 22.135 14.851 ( 10.543 14.935 -21.715) 28.386 15.581 ( -6.092 0.277 -2.482) 6.584======================= Grid point 354 (66/84) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( 19.260 5.460 -0.457) 20.024 1.606 ( 13.401 1.384 6.084) 14.782 1.753 ( 7.840 4.485 -7.316) 11.623 1.914 ( 2.443 2.774 0.312) 3.710 2.198 ( 3.731 9.295 1.395) 10.113 2.398 ( 14.581 1.339 1.479) 14.717 2.491 ( 13.195 9.739 -3.221) 16.714 2.876 ( 13.715 0.786 0.611) 13.751 3.286 ( 0.744 -8.881 -0.233) 8.915 4.183 ( 3.097 20.861 0.074) 21.090 5.059 ( 26.868 1.099 -0.693) 26.899 6.048 ( -14.081 -2.283 1.173) 14.313 8.544 ( -6.897 -12.194 2.587) 14.246 8.916 ( 22.359 -25.694 1.238) 34.083 8.954 ( 12.676 -25.061 -1.114) 28.107 10.062 ( 20.178 13.964 0.691) 24.548 11.588 ( 18.872 19.244 -0.854) 26.967 12.117 ( -22.924 0.622 4.915) 23.453 12.365 ( -0.937 -13.634 -3.596) 14.132 12.911 ( -12.645 -14.112 0.443) 18.954 13.235 ( -7.553 -10.342 0.050) 12.807 14.490 ( 8.355 13.939 7.883) 18.062 15.013 ( 2.418 9.826 -5.594) 11.563 15.461 ( -5.256 10.133 -5.860) 12.832======================= Grid point 355 (67/84) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( 22.217 5.160 -0.743) 22.821 1.753 ( 4.233 8.163 1.049) 9.255 1.895 ( 2.944 0.692 -0.843) 3.140 2.011 ( 8.559 0.826 -1.002) 8.657 2.258 ( 2.480 11.323 0.830) 11.621 2.625 ( 7.871 0.754 1.637) 8.075 2.669 ( 5.687 8.318 -2.372) 10.352 3.113 ( 9.240 -2.131 2.418) 9.787 3.378 ( 7.499 -12.168 -2.396) 14.493 4.259 ( 4.587 23.716 -0.269) 24.157 5.567 ( 23.818 0.943 -0.428) 23.841 5.829 ( -7.714 -2.745 0.576) 8.208 8.227 ( -20.321 -1.021 1.158) 20.379 9.327 ( 22.358 -43.539 0.043) 48.944 9.421 ( 25.621 -29.021 0.396) 38.715 10.405 ( 14.734 1.070 -0.381) 14.778 11.747 ( -7.486 13.383 4.261) 15.916 11.835 ( 0.867 7.050 -2.265) 7.456 12.425 ( 4.648 -16.163 -2.402) 16.989 12.630 ( -15.720 -14.915 0.543) 21.677 13.100 ( -4.952 -6.941 -0.270) 8.530 14.664 ( 8.697 16.195 5.306) 19.133 14.929 ( -9.253 1.935 0.109) 9.454 15.385 ( -3.041 20.319 -5.982) 21.398======================= Grid point 356 (68/84) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.796 ( 1.802 8.238 -0.046) 8.433 1.916 ( 0.753 0.829 0.391) 1.186 2.074 ( 21.557 4.692 -0.923) 22.081 2.162 ( 5.774 1.524 -0.676) 6.010 2.298 ( 1.753 11.987 0.443) 12.123 2.700 ( 1.380 6.426 2.334) 6.974 2.769 ( 3.510 3.691 -1.708) 5.372 3.212 ( 0.636 -2.631 3.274) 4.248 3.521 ( 5.990 -14.761 -3.822) 16.382 4.356 ( 4.759 25.237 -1.152) 25.707 5.743 ( -1.449 -3.780 0.262) 4.056 5.971 ( 16.358 0.755 -0.155) 16.376 7.837 ( -17.607 1.215 -1.545) 17.717 9.742 ( 18.305 -45.930 0.354) 49.444 9.895 ( 21.133 -29.172 0.355) 36.024 10.649 ( 10.042 -16.323 -1.265) 19.206 11.630 ( -1.936 22.848 0.843) 22.945 11.883 ( 2.720 -0.612 0.049) 2.789 12.296 ( -17.242 -12.808 0.986) 21.502 12.433 ( -5.371 -26.118 -0.984) 26.683 13.094 ( 4.398 0.276 -0.574) 4.444 14.714 ( -10.514 2.950 0.396) 10.927 14.818 ( 5.888 17.118 4.677) 18.697 15.322 ( -3.257 23.141 -4.019) 23.712======================= Grid point 357 (69/84) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.818 ( 0.521 8.354 -0.107) 8.371 1.924 ( 0.207 0.681 0.158) 0.729 2.235 ( 1.778 1.956 -0.522) 2.694 2.305 ( 0.930 10.083 -0.566) 10.141 2.467 ( 14.006 6.438 -0.114) 15.416 2.717 ( 0.822 6.887 2.844) 7.497 2.774 ( -3.349 4.625 -0.165) 5.712 3.173 ( -2.652 -2.612 2.123) 4.286 3.600 ( 1.945 -15.397 -3.887) 15.999 4.428 ( 2.075 25.225 -1.968) 25.386 5.741 ( 0.442 -4.429 0.280) 4.460 6.193 ( 5.820 0.638 0.012) 5.855 7.585 ( -6.897 2.180 -3.493) 8.033 10.002 ( 7.074 -41.582 0.319) 42.181 10.203 ( 8.690 -27.553 0.314) 28.893 10.792 ( 3.946 -32.214 -1.585) 32.493 11.678 ( 6.114 25.221 0.336) 25.954 11.950 ( 3.143 2.594 0.758) 4.146 11.975 ( -13.290 -7.255 0.789) 15.162 12.284 ( -6.871 -39.075 -0.467) 39.677 13.197 ( 3.839 1.099 -0.230) 4.000 14.548 ( -4.981 5.398 -0.616) 7.370 14.901 ( 2.167 17.859 5.450) 18.797 15.271 ( -1.498 24.063 -3.286) 24.332======================= Grid point 366 (70/84) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( 12.405 12.405 0.095) 17.544 1.358 ( 12.010 12.010 6.605) 18.224 1.820 ( 8.603 8.603 -7.248) 14.162 1.921 ( 1.726 1.726 0.667) 2.531 2.134 ( 8.738 8.738 1.399) 12.437 2.339 ( 8.480 8.480 0.653) 12.010 2.447 ( 14.663 14.663 -0.322) 20.739 2.739 ( 8.797 8.797 -2.420) 12.674 3.206 ( -5.917 -5.917 0.243) 8.371 4.574 ( 14.502 14.502 0.366) 20.512 4.585 ( 13.946 13.946 -0.686) 19.734 6.215 ( -10.391 -10.391 1.439) 14.765 8.104 ( -8.180 -8.180 0.288) 11.572 8.319 ( -2.006 -2.006 1.260) 3.104 8.883 ( -8.682 -8.682 0.746) 12.301 9.982 ( 14.539 14.539 1.893) 20.649 11.616 ( 25.881 25.881 -2.084) 36.660 12.182 ( -13.217 -13.217 -1.284) 18.735 12.426 ( -14.083 -14.083 4.550) 20.429 12.862 ( -14.176 -14.176 0.275) 20.050 13.194 ( -8.531 -8.531 0.384) 12.071 14.567 ( 11.696 11.696 9.548) 19.098 15.096 ( 6.032 6.032 -7.203) 11.164 15.636 ( 6.091 6.091 -7.675) 11.537======================= Grid point 367 (71/84) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.372 ( 18.900 12.445 -0.471) 22.634 1.662 ( 16.711 6.449 5.235) 18.661 1.931 ( 1.950 7.106 -2.317) 7.724 1.956 ( 3.603 5.697 -3.342) 7.524 2.344 ( 10.710 2.658 0.846) 11.067 2.501 ( 8.332 11.587 1.218) 14.324 2.710 ( 11.118 10.185 1.544) 15.157 2.916 ( 8.275 3.554 -2.765) 9.421 3.136 ( -0.353 -5.503 -1.398) 5.689 4.662 ( 5.035 26.364 0.030) 26.840 5.101 ( 26.649 3.304 -0.206) 26.854 5.974 ( -12.886 -5.471 1.063) 14.040 8.094 ( 5.910 -26.320 0.894) 26.990 8.431 ( 12.297 -20.910 1.239) 24.290 8.651 ( -14.228 -10.069 0.191) 17.432 10.173 ( 5.347 -1.921 1.258) 5.819 11.865 ( -9.371 -7.082 -1.049) 11.793 12.068 ( 7.912 4.540 4.785) 10.301 12.230 ( -2.819 5.362 -4.178) 7.359 12.572 ( -14.956 -19.402 0.478) 24.502 13.038 ( -6.972 -9.379 0.331) 11.692 14.805 ( 12.119 16.799 5.163) 21.348 15.085 ( -5.192 -1.068 -0.219) 5.306 15.772 ( 5.606 17.477 -7.618) 19.872======================= Grid point 368 (72/84) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.776 ( 21.202 10.983 -0.344) 23.880 1.917 ( 5.244 5.070 1.483) 7.443 1.960 ( 3.361 7.339 1.828) 8.277 2.068 ( 8.620 6.775 -4.178) 11.733 2.501 ( 5.180 8.939 0.876) 10.369 2.675 ( 8.652 7.423 1.977) 11.570 2.860 ( 4.261 9.222 -1.127) 10.222 3.064 ( 6.905 -2.476 2.204) 7.660 3.198 ( 5.412 -5.004 -4.299) 8.533 4.770 ( 5.697 27.036 -0.185) 27.630 5.602 ( 23.376 2.704 -0.124) 23.533 5.750 ( -8.944 -5.199 0.537) 10.360 8.159 ( -9.822 -8.764 1.480) 13.247 8.468 ( 6.729 -39.132 -0.550) 39.710 8.772 ( 20.626 -33.399 0.481) 39.258 10.218 ( -0.408 -16.374 -0.348) 16.383 11.642 ( -10.770 -24.930 -0.911) 27.172 12.028 ( -8.466 5.248 2.306) 10.224 12.292 ( -3.876 -4.388 1.308) 5.999 12.336 ( -3.100 -0.253 -2.321) 3.881 12.953 ( -0.341 -8.137 -0.150) 8.145 14.943 ( -7.632 0.939 0.865) 7.739 15.035 ( 10.080 18.958 3.268) 21.718 15.829 ( 0.447 21.602 -4.758) 22.124======================= Grid point 369 (73/84) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( 0.367 1.514 0.301) 1.586 2.010 ( 2.197 12.638 0.172) 12.829 2.207 ( 18.411 8.365 -0.222) 20.224 2.242 ( 8.253 7.296 -1.789) 11.160 2.576 ( 3.219 13.105 0.736) 13.515 2.813 ( 4.994 7.293 3.219) 9.407 2.921 ( 2.494 9.629 -2.329) 10.216 3.152 ( 0.939 -2.639 2.828) 3.980 3.300 ( 4.312 -7.328 -4.436) 9.590 4.875 ( 4.653 26.793 -0.609) 27.200 5.635 ( -2.903 -7.085 0.279) 7.662 5.997 ( 16.002 2.007 0.010) 16.127 7.847 ( -15.924 -1.237 -1.065) 16.008 8.784 ( 19.679 -49.114 0.277) 52.911 9.202 ( 21.350 -38.222 0.385) 43.782 10.154 ( -6.376 -30.033 -1.216) 30.727 11.455 ( -8.197 -36.200 -0.410) 37.118 11.800 ( -12.066 -15.494 0.675) 19.649 12.221 ( -3.975 7.652 1.530) 8.758 12.246 ( -5.109 7.707 -0.496) 9.259 13.020 ( 5.320 -7.383 -0.465) 9.112 14.793 ( -6.720 5.247 -0.106) 8.526 15.208 ( 6.908 20.376 3.593) 21.813 15.810 ( -1.819 23.679 -3.060) 23.945======================= Grid point 370 (74/84) =======================q-point: ( 0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.945 ( 0.123 1.354 0.176) 1.371 2.035 ( 0.589 12.875 -0.129) 12.889 2.322 ( 2.027 7.196 -0.862) 7.525 2.491 ( 5.472 8.236 -2.016) 10.092 2.699 ( 10.906 14.661 1.671) 18.349 2.860 ( -1.248 9.676 3.378) 10.324 2.943 ( -0.828 10.698 -0.743) 10.755 3.109 ( -3.244 -3.169 0.814) 4.607 3.360 ( 1.647 -8.849 -3.904) 9.811 4.942 ( 1.827 26.313 -0.947) 26.393 5.613 ( -0.083 -8.522 0.332) 8.529 6.215 ( 5.681 1.571 0.111) 5.896 7.617 ( -6.355 -0.505 -2.513) 6.852 9.138 ( 12.966 -43.467 0.182) 45.360 9.537 ( 10.263 -37.657 0.282) 39.031 9.990 ( -7.827 -45.705 -1.142) 46.385 11.328 ( -3.949 -46.244 0.118) 46.413 11.626 ( -4.725 -19.652 0.427) 20.216 12.084 ( -4.850 0.842 0.284) 4.931 12.232 ( 0.132 21.945 0.763) 21.959 13.105 ( 2.543 -9.476 -0.320) 9.816 14.697 ( -2.607 9.380 -0.631) 9.756 15.301 ( 2.380 20.657 3.862) 21.149 15.778 ( -1.004 24.729 -2.438) 24.869======================= Grid point 380 (75/84) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.671 ( 17.372 17.372 -0.250) 24.569 1.870 ( 13.716 13.716 5.164) 20.073 1.959 ( 0.719 0.719 -0.019) 1.018 2.155 ( 8.226 8.226 -6.382) 13.269 2.405 ( 5.472 5.472 1.077) 7.813 2.751 ( 11.965 11.965 0.497) 16.929 2.867 ( 6.602 6.602 6.285) 11.255 2.972 ( 0.694 0.694 -1.236) 1.578 3.117 ( 4.025 4.025 -6.750) 8.830 5.186 ( 15.780 15.780 0.280) 22.319 5.191 ( 15.855 15.855 -0.228) 22.423 5.825 ( -9.471 -9.471 0.834) 13.420 7.699 ( -11.812 -11.812 0.358) 16.709 8.159 ( -5.921 -5.921 1.028) 8.437 8.413 ( -15.014 -15.014 0.304) 21.236 10.056 ( -8.157 -8.157 0.819) 11.565 11.492 ( -21.372 -21.372 -1.098) 30.244 12.150 ( -21.883 -21.883 0.290) 30.948 12.286 ( 9.455 9.455 5.296) 14.382 12.395 ( 8.060 8.060 -4.819) 12.375 12.861 ( -8.276 -8.276 0.427) 11.712 15.029 ( -3.284 -3.284 0.827) 4.718 15.127 ( 14.911 14.911 3.018) 21.303 16.053 ( 10.270 10.270 -5.294) 15.459======================= Grid point 381 (76/84) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( 1.021 1.939 0.571) 2.265 2.045 ( 18.879 14.870 -0.721) 24.043 2.148 ( 11.768 11.555 5.139) 17.274 2.275 ( 5.927 12.047 -5.891) 14.662 2.559 ( 8.650 0.547 0.479) 8.680 2.927 ( 5.847 12.610 3.122) 14.246 2.969 ( 3.339 2.162 -1.480) 4.244 3.051 ( 8.614 3.409 3.191) 9.798 3.208 ( 3.869 4.823 -6.071) 8.666 5.298 ( 5.375 25.787 -0.062) 26.341 5.624 ( -9.857 -7.564 0.520) 12.436 5.675 ( 22.345 4.490 0.051) 22.792 7.644 ( 5.391 -30.893 0.099) 31.360 8.065 ( -18.448 -13.021 0.356) 22.584 8.198 ( 8.814 -23.019 0.390) 24.652 9.877 ( -10.601 -16.270 -0.047) 19.419 11.086 ( -19.432 -28.652 -0.635) 34.626 11.703 ( -22.233 -26.164 0.264) 34.335 12.408 ( -1.875 5.958 1.392) 6.399 12.473 ( 2.638 10.126 -0.394) 10.472 12.764 ( -0.043 -11.349 -0.184) 11.351 14.963 ( -2.999 1.574 0.204) 3.394 15.393 ( 11.578 16.425 2.511) 20.252 16.181 ( 3.288 13.662 -3.305) 14.436======================= Grid point 382 (77/84) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.972 ( 0.287 1.701 0.279) 1.747 2.267 ( 2.691 12.805 0.516) 13.095 2.406 ( 12.757 12.045 0.715) 17.560 2.447 ( 11.998 12.673 -2.680) 17.656 2.715 ( 7.379 2.293 0.768) 7.765 3.022 ( 3.991 9.487 2.644) 10.627 3.054 ( 5.031 2.266 -1.556) 5.733 3.191 ( 4.049 10.093 1.417) 10.966 3.258 ( 1.155 3.308 -3.850) 5.206 5.391 ( 3.824 24.725 -0.207) 25.020 5.469 ( -5.323 -9.379 0.308) 10.789 6.050 ( 15.089 3.223 0.108) 15.430 7.656 ( -13.681 -27.182 -0.653) 30.438 7.954 ( 17.404 -25.459 0.185) 30.840 8.475 ( 17.304 -33.524 0.317) 37.728 9.591 ( -19.345 -24.187 -0.646) 30.978 10.731 ( -16.368 -34.861 -0.038) 38.513 11.323 ( -15.011 -29.669 0.384) 33.252 12.225 ( -11.678 -2.298 -0.238) 11.904 12.557 ( 3.656 14.675 1.478) 15.195 12.806 ( 2.582 -14.188 -0.523) 14.431 14.917 ( -1.579 7.083 -0.408) 7.268 15.578 ( 7.094 16.554 2.388) 18.167 16.207 ( -0.064 16.155 -2.158) 16.299======================= Grid point 383 (78/84) =======================q-point: ( 0.46 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 0.116 1.825 0.248) 1.846 2.298 ( 0.727 13.148 -0.183) 13.169 2.519 ( 2.285 12.401 -0.250) 12.612 2.656 ( 4.685 8.383 -2.120) 9.835 2.897 ( 11.109 5.003 1.862) 12.325 3.050 ( -2.386 5.320 2.212) 6.236 3.151 ( 3.698 6.909 -1.702) 8.019 3.202 ( -1.674 18.761 0.729) 18.850 3.256 ( -0.901 -0.739 -2.730) 2.969 5.407 ( -1.086 -10.439 0.665) 10.516 5.447 ( 1.394 22.605 -0.639) 22.657 6.254 ( 5.313 2.328 0.150) 5.803 7.437 ( -6.241 -21.954 -0.925) 22.842 8.413 ( 24.729 -26.851 -0.147) 36.504 8.782 ( 10.456 -37.494 0.128) 38.924 9.126 ( -24.836 -37.566 -0.927) 45.043 10.471 ( -8.303 -38.721 0.517) 39.605 11.132 ( -4.543 -30.173 0.538) 30.518 12.040 ( -5.540 -5.144 -0.150) 7.561 12.605 ( 1.212 15.621 1.152) 15.710 12.842 ( 0.928 -16.915 -0.455) 16.947 14.898 ( -0.428 10.460 -0.797) 10.499 15.672 ( 2.366 16.384 2.452) 16.734 16.199 ( -0.396 17.476 -1.683) 17.562======================= Grid point 394 (79/84) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.989 ( 0.986 0.986 0.281) 1.422 2.367 ( 16.871 16.871 -0.117) 23.859 2.379 ( 9.911 9.911 4.249) 14.646 2.506 ( 11.248 11.248 -5.522) 16.838 2.599 ( 4.804 4.804 0.744) 6.834 2.980 ( 2.222 2.222 -1.359) 3.423 3.098 ( 5.378 5.378 3.470) 8.360 3.244 ( 12.547 12.547 0.800) 17.762 3.307 ( 4.138 4.138 -4.019) 7.100 5.451 ( -9.702 -9.702 0.518) 13.731 5.764 ( 12.776 12.776 0.141) 18.068 5.768 ( 12.697 12.697 -0.131) 17.957 7.187 ( -15.152 -15.152 -0.377) 21.432 7.774 ( -14.622 -14.622 0.048) 20.678 7.906 ( -6.111 -6.111 0.372) 8.650 9.594 ( -13.593 -13.593 0.496) 19.229 10.554 ( -24.719 -24.719 -0.122) 34.958 11.150 ( -28.296 -28.296 -0.061) 40.017 12.432 ( -5.818 -5.818 -0.837) 8.271 12.517 ( -9.598 -9.598 0.193) 13.574 12.669 ( 8.230 8.230 1.454) 11.730 15.006 ( 2.642 2.642 -0.296) 3.748 15.671 ( 11.646 11.646 1.791) 16.567 16.374 ( 6.254 6.254 -2.140) 9.100======================= Grid point 395 (80/84) =======================q-point: ( 0.38 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 0.636 1.550 0.350) 1.711 2.498 ( 3.192 10.269 0.260) 10.757 2.645 ( 8.936 8.594 0.928) 12.432 2.719 ( 9.123 14.132 -2.458) 17.000 2.766 ( 11.949 7.100 0.905) 13.929 3.069 ( 6.627 1.512 -1.291) 6.919 3.195 ( 4.161 9.174 1.496) 10.185 3.358 ( 0.937 5.118 -2.048) 5.592 3.463 ( 8.950 14.164 0.666) 16.768 5.264 ( -8.384 -11.045 0.517) 13.877 5.837 ( 2.759 19.840 -0.151) 20.031 6.114 ( 13.770 3.001 0.030) 14.093 6.965 ( -10.141 -33.633 -0.138) 35.129 7.640 ( 5.047 -12.692 -0.530) 13.669 7.935 ( 7.478 -20.249 0.141) 21.586 9.251 ( -23.254 -10.979 0.611) 25.723 10.124 ( -18.462 -25.798 0.452) 31.727 10.666 ( -18.574 -35.965 0.096) 40.478 12.149 ( -15.985 -4.961 -0.464) 16.744 12.465 ( -0.981 -19.730 -0.413) 19.759 12.795 ( 4.571 9.345 1.515) 10.513 15.058 ( 2.382 6.789 -0.802) 7.239 15.852 ( 6.731 11.176 1.424) 13.124 16.449 ( 1.926 8.675 -1.391) 8.994======================= Grid point 396 (81/84) =======================q-point: ( 0.46 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.014 ( 0.225 1.847 0.381) 1.899 2.537 ( 0.921 10.698 -0.319) 10.742 2.750 ( 2.498 5.302 1.523) 6.056 2.821 ( 2.242 12.348 -2.608) 12.818 2.983 ( 6.821 7.223 1.017) 9.987 3.200 ( 5.042 1.504 -0.733) 5.312 3.258 ( 2.107 14.107 0.281) 14.266 3.349 ( -1.354 6.336 -1.002) 6.556 3.574 ( 2.295 17.428 0.380) 17.583 5.148 ( -3.039 -14.252 0.561) 14.583 5.875 ( 0.994 18.948 -0.255) 18.976 6.299 ( 4.757 2.018 0.025) 5.168 6.792 ( -5.487 -37.949 0.159) 38.343 7.975 ( 25.263 -20.604 -0.919) 32.613 8.103 ( 6.484 -30.268 -0.117) 30.955 8.679 ( -31.374 -7.427 0.250) 32.242 9.852 ( -7.927 -22.982 0.945) 24.329 10.443 ( -4.832 -39.074 0.651) 39.377 11.902 ( -7.253 -8.111 -0.430) 10.889 12.450 ( -0.422 -22.272 -0.538) 22.282 12.854 ( 1.438 9.718 1.427) 9.927 15.092 ( 0.935 8.811 -1.114) 8.930 15.940 ( 2.177 10.771 1.299) 11.065 16.468 ( 0.298 10.004 -1.045) 10.063======================= Grid point 408 (82/84) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( 1.071 1.071 0.452) 1.581 2.657 ( 5.279 5.279 -0.243) 7.470 2.724 ( 3.305 3.305 -0.299) 4.684 2.979 ( 10.622 10.622 -0.066) 15.021 2.995 ( 11.610 11.610 1.517) 16.489 3.126 ( 4.682 4.682 -1.098) 6.712 3.397 ( 10.660 10.660 0.337) 15.080 3.431 ( 2.240 2.240 -1.195) 3.385 3.711 ( 10.649 10.649 0.302) 15.063 5.040 ( -11.254 -11.254 0.643) 15.928 6.156 ( 7.059 7.059 -0.139) 9.984 6.165 ( 7.246 7.246 -0.185) 10.249 6.405 ( -22.762 -22.762 0.215) 32.191 7.508 ( 1.726 1.726 -1.068) 2.664 7.676 ( -6.890 -6.890 -0.188) 9.746 9.056 ( -12.792 -12.792 1.802) 18.180 9.732 ( -13.756 -13.756 1.017) 19.480 9.979 ( -29.874 -29.874 -0.152) 42.249 12.026 ( -12.227 -12.227 -0.827) 17.311 12.086 ( -11.999 -11.999 -0.235) 16.970 12.935 ( 4.980 4.980 1.607) 7.224 15.173 ( 4.670 4.670 -1.200) 6.713 16.022 ( 6.187 6.187 0.792) 8.785 16.566 ( 3.627 3.627 -0.861) 5.202======================= Grid point 409 (83/84) =======================q-point: ( 0.46 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.046 ( 0.379 1.344 0.507) 1.486 2.712 ( 1.102 6.913 -0.400) 7.012 2.789 ( 2.121 1.173 -0.265) 2.438 3.090 ( 2.003 12.463 0.473) 12.632 3.162 ( 4.404 9.093 1.180) 10.172 3.241 ( 4.635 2.467 0.254) 5.257 3.445 ( -0.197 3.233 -0.985) 3.385 3.580 ( 6.070 17.759 -0.296) 18.770 3.867 ( 4.466 11.918 -0.185) 12.729 4.855 ( -6.018 -15.183 0.681) 16.347 6.088 ( -8.525 -30.969 0.531) 32.125 6.182 ( 0.575 12.013 -0.288) 12.031 6.330 ( 4.347 1.105 -0.199) 4.490 7.610 ( -0.887 -19.271 -0.379) 19.295 7.709 ( 14.424 -3.505 -1.528) 14.922 8.662 ( -21.769 2.112 1.702) 21.937 9.568 ( -3.630 -8.898 1.847) 9.786 9.627 ( -6.550 -39.784 0.161) 40.320 11.746 ( -8.948 -7.056 -0.566) 11.409 11.997 ( -1.821 -22.186 -0.566) 22.268 12.998 ( 1.541 5.122 1.619) 5.588 15.237 ( 1.640 5.658 -1.450) 6.067 16.102 ( 1.950 5.817 0.496) 6.155 16.608 ( 0.902 4.588 -0.603) 4.715======================= Grid point 422 (84/84) =======================q-point: ( 0.46 0.46 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.064 ( 0.486 0.486 0.576) 0.897 2.803 ( 1.952 1.952 -0.389) 2.787 2.811 ( 1.134 1.134 -0.354) 1.643 3.272 ( 3.817 3.817 1.270) 5.545 3.276 ( 3.224 3.224 1.875) 4.930 3.299 ( 3.010 3.010 1.205) 4.424 3.480 ( 0.533 0.533 -1.743) 1.899 3.912 ( 13.072 13.072 -0.545) 18.495 4.035 ( 4.911 4.911 -0.763) 6.988 4.570 ( -11.800 -11.800 0.838) 16.709 5.645 ( -12.189 -12.189 0.673) 17.251 6.342 ( 2.485 2.485 -0.347) 3.531 6.346 ( 2.149 2.149 -0.340) 3.058 7.351 ( -6.760 -6.760 -0.631) 9.581 7.841 ( 13.039 13.039 -2.022) 18.551 8.668 ( -5.652 -5.652 2.530) 8.384 8.891 ( -22.718 -22.718 1.293) 32.154 9.546 ( 1.052 1.052 1.244) 1.939 11.638 ( -5.767 -5.767 -0.621) 8.180 11.658 ( -7.470 -7.470 -0.537) 10.578 13.063 ( 1.576 1.576 1.709) 2.808 15.312 ( 1.929 1.929 -1.660) 3.194 16.176 ( 1.805 1.805 0.094) 2.554 16.663 ( 1.249 1.249 -0.388) 1.809=================== 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 3/20280 10.0 1123.044 1123.044 441.765 0.000 -0.000 0.000 3/20280 20.0 332.137 332.137 47.965 0.000 -0.000 0.000 3/20280 30.0 205.485 205.485 22.982 0.000 -0.000 0.000 3/20280 40.0 142.350 142.350 15.372 0.000 -0.000 0.000 3/20280 50.0 104.693 104.693 11.358 0.000 -0.000 0.000 3/20280 60.0 80.648 80.648 8.832 0.000 -0.000 0.000 3/20280 70.0 64.425 64.425 7.115 0.000 -0.000 0.000 3/20280 80.0 52.992 52.992 5.892 0.000 -0.000 0.000 3/20280 90.0 44.647 44.647 4.991 0.000 -0.000 0.000 3/20280 100.0 38.375 38.375 4.308 0.000 -0.000 0.000 3/20280 110.0 33.541 33.541 3.779 0.000 -0.000 0.000 3/20280 120.0 29.732 29.732 3.359 0.000 -0.000 0.000 3/20280 130.0 26.671 26.671 3.020 0.000 -0.000 0.000 3/20280 140.0 24.168 24.168 2.741 0.000 -0.000 0.000 3/20280 150.0 22.090 22.090 2.509 0.000 -0.000 0.000 3/20280 160.0 20.340 20.340 2.314 0.000 -0.000 0.000 3/20280 170.0 18.850 18.850 2.146 0.000 -0.000 0.000 3/20280 180.0 17.565 17.565 2.002 0.000 -0.000 0.000 3/20280 190.0 16.448 16.448 1.876 0.000 -0.000 0.000 3/20280 200.0 15.467 15.467 1.766 0.000 -0.000 0.000 3/20280 210.0 14.599 14.599 1.668 0.000 -0.000 0.000 3/20280 220.0 13.826 13.826 1.581 0.000 -0.000 0.000 3/20280 230.0 13.134 13.134 1.502 0.000 -0.000 0.000 3/20280 240.0 12.509 12.509 1.431 0.000 -0.000 0.000 3/20280 250.0 11.942 11.942 1.367 0.000 -0.000 0.000 3/20280 260.0 11.427 11.427 1.309 0.000 -0.000 0.000 3/20280 270.0 10.955 10.955 1.255 0.000 -0.000 0.000 3/20280 280.0 10.522 10.522 1.206 0.000 -0.000 0.000 3/20280 290.0 10.123 10.123 1.161 0.000 -0.000 0.000 3/20280 300.0 9.753 9.753 1.119 0.000 -0.000 0.000 3/20280 310.0 9.411 9.411 1.080 0.000 -0.000 0.000 3/20280 320.0 9.092 9.092 1.043 0.000 -0.000 0.000 3/20280 330.0 8.795 8.795 1.010 0.000 -0.000 0.000 3/20280 340.0 8.517 8.517 0.978 0.000 -0.000 0.000 3/20280 350.0 8.257 8.257 0.948 0.000 -0.000 0.000 3/20280 360.0 8.012 8.012 0.920 0.000 -0.000 0.000 3/20280 370.0 7.782 7.782 0.894 0.000 -0.000 0.000 3/20280 380.0 7.565 7.565 0.869 0.000 -0.000 0.000 3/20280 390.0 7.360 7.360 0.846 0.000 -0.000 0.000 3/20280 400.0 7.166 7.166 0.824 0.000 -0.000 0.000 3/20280 410.0 6.982 6.982 0.803 0.000 -0.000 0.000 3/20280 420.0 6.808 6.808 0.783 0.000 -0.000 0.000 3/20280 430.0 6.642 6.642 0.764 0.000 -0.000 0.000 3/20280 440.0 6.484 6.484 0.746 0.000 -0.000 0.000 3/20280 450.0 6.334 6.334 0.729 0.000 -0.000 0.000 3/20280 460.0 6.190 6.190 0.712 0.000 -0.000 0.000 3/20280 470.0 6.054 6.054 0.696 0.000 -0.000 0.000 3/20280 480.0 5.923 5.923 0.681 0.000 -0.000 0.000 3/20280 490.0 5.797 5.797 0.667 0.000 -0.000 0.000 3/20280 500.0 5.677 5.677 0.653 0.000 -0.000 0.000 3/20280 510.0 5.562 5.562 0.640 0.000 -0.000 0.000 3/20280 520.0 5.452 5.452 0.627 0.000 -0.000 0.000 3/20280 530.0 5.346 5.346 0.615 0.000 -0.000 0.000 3/20280 540.0 5.244 5.244 0.604 0.000 -0.000 0.000 3/20280 550.0 5.146 5.146 0.592 0.000 -0.000 0.000 3/20280 560.0 5.051 5.051 0.582 0.000 -0.000 0.000 3/20280 570.0 4.960 4.960 0.571 0.000 -0.000 0.000 3/20280 580.0 4.873 4.873 0.561 0.000 -0.000 0.000 3/20280 590.0 4.788 4.788 0.551 0.000 -0.000 0.000 3/20280 600.0 4.706 4.706 0.542 0.000 -0.000 0.000 3/20280 610.0 4.627 4.627 0.533 0.000 -0.000 0.000 3/20280 620.0 4.551 4.551 0.524 0.000 -0.000 0.000 3/20280 630.0 4.477 4.477 0.516 0.000 -0.000 0.000 3/20280 640.0 4.406 4.406 0.507 0.000 -0.000 0.000 3/20280 650.0 4.337 4.337 0.499 0.000 -0.000 0.000 3/20280 660.0 4.269 4.269 0.492 0.000 -0.000 0.000 3/20280 670.0 4.205 4.205 0.484 0.000 -0.000 0.000 3/20280 680.0 4.142 4.142 0.477 0.000 -0.000 0.000 3/20280 690.0 4.080 4.080 0.470 0.000 -0.000 0.000 3/20280 700.0 4.021 4.021 0.463 0.000 -0.000 0.000 3/20280 710.0 3.963 3.963 0.457 0.000 -0.000 0.000 3/20280 720.0 3.907 3.907 0.450 0.000 -0.000 0.000 3/20280 730.0 3.853 3.853 0.444 0.000 -0.000 0.000 3/20280 740.0 3.800 3.800 0.438 0.000 -0.000 0.000 3/20280 750.0 3.749 3.749 0.432 0.000 -0.000 0.000 3/20280 760.0 3.699 3.699 0.426 0.000 -0.000 0.000 3/20280 770.0 3.650 3.650 0.421 0.000 -0.000 0.000 3/20280 780.0 3.602 3.602 0.415 0.000 -0.000 0.000 3/20280 790.0 3.556 3.556 0.410 0.000 -0.000 0.000 3/20280 800.0 3.511 3.511 0.405 0.000 -0.000 0.000 3/20280 810.0 3.467 3.467 0.400 0.000 -0.000 0.000 3/20280 820.0 3.424 3.424 0.395 0.000 -0.000 0.000 3/20280 830.0 3.383 3.383 0.390 0.000 -0.000 0.000 3/20280 840.0 3.342 3.342 0.385 0.000 -0.000 0.000 3/20280 850.0 3.302 3.302 0.381 0.000 -0.000 0.000 3/20280 860.0 3.263 3.263 0.376 0.000 -0.000 0.000 3/20280 870.0 3.225 3.225 0.372 0.000 -0.000 0.000 3/20280 880.0 3.188 3.188 0.367 0.000 -0.000 0.000 3/20280 890.0 3.152 3.152 0.363 0.000 -0.000 0.000 3/20280 900.0 3.117 3.117 0.359 0.000 -0.000 0.000 3/20280 910.0 3.082 3.082 0.355 0.000 -0.000 0.000 3/20280 920.0 3.048 3.048 0.351 0.000 -0.000 0.000 3/20280 930.0 3.015 3.015 0.348 0.000 -0.000 0.000 3/20280 940.0 2.983 2.983 0.344 0.000 -0.000 0.000 3/20280 950.0 2.951 2.951 0.340 0.000 -0.000 0.000 3/20280 960.0 2.920 2.920 0.337 0.000 -0.000 0.000 3/20280 970.0 2.890 2.890 0.333 0.000 -0.000 0.000 3/20280 980.0 2.860 2.860 0.330 0.000 -0.000 0.000 3/20280 990.0 2.831 2.831 0.326 0.000 -0.000 0.000 3/20280 1000.0 2.802 2.802 0.323 0.000 -0.000 0.000 3/20280Thermal conductivity related properties were written into "kappa-m13135.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:51:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|