----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:06:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.469322440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.469322440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738866480000000 Atomic positions (fractional): *1 Ga 0.15571172443970 0.84428827556030 0.73456192356379 69.723 2 Ga 0.15571172443970 0.84428827556030 0.26543807643621 69.723 3 Ga 0.34428827556030 0.34428827556030 0.76543807643621 69.723 4 Ga 0.65571172443970 0.65571172443970 0.76543807643621 69.723 *5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 7 Ga 0.34428827556030 0.34428827556030 0.23456192356379 69.723 8 Ga 0.84428827556030 0.15571172443970 0.73456192356379 69.723 9 Ga 0.65571172443970 0.65571172443970 0.23456192356379 69.723 10 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 11 Ga 0.84428827556030 0.15571172443970 0.26543807643621 69.723 12 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 *13 Os 0.34061870875689 0.65938129124311 0.00000000000000 190.230 14 Os 0.15938129124311 0.15938129124311 0.50000000000000 190.230 15 Os 0.65938129124311 0.34061870875689 0.00000000000000 190.230 16 Os 0.84061870875689 0.84061870875689 0.50000000000000 190.230 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.469322440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.469322440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738866480000000 Atomic positions (fractional): *1 Ga 0.15571172443970 0.84428827556030 0.73456192356379 69.723 > 1 2 Ga 0.15571172443970 0.84428827556030 0.26543807643621 69.723 > 2 3 Ga 0.34428827556030 0.34428827556030 0.76543807643621 69.723 > 3 4 Ga 0.65571172443970 0.65571172443970 0.76543807643621 69.723 > 4 *5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 5 6 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 6 7 Ga 0.34428827556030 0.34428827556030 0.23456192356379 69.723 > 7 8 Ga 0.84428827556030 0.15571172443970 0.73456192356379 69.723 > 8 9 Ga 0.65571172443970 0.65571172443970 0.23456192356379 69.723 > 9 10 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 10 11 Ga 0.84428827556030 0.15571172443970 0.26543807643621 69.723 > 11 12 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 12 *13 Os 0.34061870875689 0.65938129124311 0.00000000000000 190.230 > 13 14 Os 0.15938129124311 0.15938129124311 0.50000000000000 190.230 > 14 15 Os 0.65938129124311 0.34061870875689 0.00000000000000 190.230 > 15 16 Os 0.84061870875689 0.84061870875689 0.50000000000000 190.230 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.938644880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.938644880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.477732960000001 Atomic positions (fractional): *1 Ga 0.07785586221985 0.42214413778015 0.36728096178189 69.723 > 1 2 Ga 0.57785586221985 0.42214413778015 0.36728096178189 69.723 > 1 3 Ga 0.07785586221985 0.92214413778015 0.36728096178189 69.723 > 1 4 Ga 0.57785586221985 0.92214413778015 0.36728096178189 69.723 > 1 5 Ga 0.07785586221985 0.42214413778015 0.86728096178189 69.723 > 1 6 Ga 0.57785586221985 0.42214413778015 0.86728096178189 69.723 > 1 7 Ga 0.07785586221985 0.92214413778015 0.86728096178189 69.723 > 1 8 Ga 0.57785586221985 0.92214413778015 0.86728096178189 69.723 > 1 9 Ga 0.07785586221985 0.42214413778015 0.13271903821811 69.723 > 2 10 Ga 0.57785586221985 0.42214413778015 0.13271903821811 69.723 > 2 11 Ga 0.07785586221985 0.92214413778015 0.13271903821811 69.723 > 2 12 Ga 0.57785586221985 0.92214413778015 0.13271903821811 69.723 > 2 13 Ga 0.07785586221985 0.42214413778015 0.63271903821811 69.723 > 2 14 Ga 0.57785586221985 0.42214413778015 0.63271903821811 69.723 > 2 15 Ga 0.07785586221985 0.92214413778015 0.63271903821811 69.723 > 2 16 Ga 0.57785586221985 0.92214413778015 0.63271903821811 69.723 > 2 17 Ga 0.17214413778015 0.17214413778015 0.38271903821811 69.723 > 3 18 Ga 0.67214413778015 0.17214413778015 0.38271903821811 69.723 > 3 19 Ga 0.17214413778015 0.67214413778015 0.38271903821811 69.723 > 3 20 Ga 0.67214413778015 0.67214413778015 0.38271903821811 69.723 > 3 21 Ga 0.17214413778015 0.17214413778015 0.88271903821811 69.723 > 3 22 Ga 0.67214413778015 0.17214413778015 0.88271903821811 69.723 > 3 23 Ga 0.17214413778015 0.67214413778015 0.88271903821811 69.723 > 3 24 Ga 0.67214413778015 0.67214413778015 0.88271903821811 69.723 > 3 25 Ga 0.32785586221985 0.32785586221985 0.38271903821811 69.723 > 4 26 Ga 0.82785586221985 0.32785586221985 0.38271903821811 69.723 > 4 27 Ga 0.32785586221985 0.82785586221985 0.38271903821811 69.723 > 4 28 Ga 0.82785586221985 0.82785586221985 0.38271903821811 69.723 > 4 29 Ga 0.32785586221985 0.32785586221985 0.88271903821811 69.723 > 4 30 Ga 0.82785586221985 0.32785586221985 0.88271903821811 69.723 > 4 31 Ga 0.32785586221985 0.82785586221985 0.88271903821811 69.723 > 4 32 Ga 0.82785586221985 0.82785586221985 0.88271903821811 69.723 > 4 *33 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 5 34 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 5 35 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 5 36 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 5 37 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 5 38 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 5 39 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 5 40 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 5 41 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 6 42 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 6 43 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 6 44 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 6 45 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 6 46 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 6 47 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 6 48 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 6 49 Ga 0.17214413778015 0.17214413778015 0.11728096178189 69.723 > 7 50 Ga 0.67214413778015 0.17214413778015 0.11728096178189 69.723 > 7 51 Ga 0.17214413778015 0.67214413778015 0.11728096178189 69.723 > 7 52 Ga 0.67214413778015 0.67214413778015 0.11728096178189 69.723 > 7 53 Ga 0.17214413778015 0.17214413778015 0.61728096178189 69.723 > 7 54 Ga 0.67214413778015 0.17214413778015 0.61728096178189 69.723 > 7 55 Ga 0.17214413778015 0.67214413778015 0.61728096178189 69.723 > 7 56 Ga 0.67214413778015 0.67214413778015 0.61728096178189 69.723 > 7 57 Ga 0.42214413778015 0.07785586221985 0.36728096178189 69.723 > 8 58 Ga 0.92214413778015 0.07785586221985 0.36728096178189 69.723 > 8 59 Ga 0.42214413778015 0.57785586221985 0.36728096178189 69.723 > 8 60 Ga 0.92214413778015 0.57785586221985 0.36728096178189 69.723 > 8 61 Ga 0.42214413778015 0.07785586221985 0.86728096178189 69.723 > 8 62 Ga 0.92214413778015 0.07785586221985 0.86728096178189 69.723 > 8 63 Ga 0.42214413778015 0.57785586221985 0.86728096178189 69.723 > 8 64 Ga 0.92214413778015 0.57785586221985 0.86728096178189 69.723 > 8 65 Ga 0.32785586221985 0.32785586221985 0.11728096178189 69.723 > 9 66 Ga 0.82785586221985 0.32785586221985 0.11728096178189 69.723 > 9 67 Ga 0.32785586221985 0.82785586221985 0.11728096178189 69.723 > 9 68 Ga 0.82785586221985 0.82785586221985 0.11728096178189 69.723 > 9 69 Ga 0.32785586221985 0.32785586221985 0.61728096178189 69.723 > 9 70 Ga 0.82785586221985 0.32785586221985 0.61728096178189 69.723 > 9 71 Ga 0.32785586221985 0.82785586221985 0.61728096178189 69.723 > 9 72 Ga 0.82785586221985 0.82785586221985 0.61728096178189 69.723 > 9 73 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 10 74 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 10 75 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 10 76 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 10 77 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 10 78 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 10 79 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 10 80 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 10 81 Ga 0.42214413778015 0.07785586221985 0.13271903821811 69.723 > 11 82 Ga 0.92214413778015 0.07785586221985 0.13271903821811 69.723 > 11 83 Ga 0.42214413778015 0.57785586221985 0.13271903821811 69.723 > 11 84 Ga 0.92214413778015 0.57785586221985 0.13271903821811 69.723 > 11 85 Ga 0.42214413778015 0.07785586221985 0.63271903821811 69.723 > 11 86 Ga 0.92214413778015 0.07785586221985 0.63271903821811 69.723 > 11 87 Ga 0.42214413778015 0.57785586221985 0.63271903821811 69.723 > 11 88 Ga 0.92214413778015 0.57785586221985 0.63271903821811 69.723 > 11 89 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 12 90 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 12 91 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 12 92 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 12 93 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 12 94 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 12 95 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 12 96 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 12 *97 Os 0.17030935437845 0.32969064562155 0.00000000000000 190.230 > 13 98 Os 0.67030935437845 0.32969064562155 0.00000000000000 190.230 > 13 99 Os 0.17030935437845 0.82969064562155 0.00000000000000 190.230 > 13 100 Os 0.67030935437845 0.82969064562155 0.00000000000000 190.230 > 13 101 Os 0.17030935437845 0.32969064562155 0.50000000000000 190.230 > 13 102 Os 0.67030935437845 0.32969064562155 0.50000000000000 190.230 > 13 103 Os 0.17030935437845 0.82969064562155 0.50000000000000 190.230 > 13 104 Os 0.67030935437845 0.82969064562155 0.50000000000000 190.230 > 13 105 Os 0.07969064562155 0.07969064562155 0.25000000000000 190.230 > 14 106 Os 0.57969064562155 0.07969064562155 0.25000000000000 190.230 > 14 107 Os 0.07969064562155 0.57969064562155 0.25000000000000 190.230 > 14 108 Os 0.57969064562155 0.57969064562155 0.25000000000000 190.230 > 14 109 Os 0.07969064562155 0.07969064562155 0.75000000000000 190.230 > 14 110 Os 0.57969064562155 0.07969064562155 0.75000000000000 190.230 > 14 111 Os 0.07969064562155 0.57969064562155 0.75000000000000 190.230 > 14 112 Os 0.57969064562155 0.57969064562155 0.75000000000000 190.230 > 14 113 Os 0.32969064562155 0.17030935437845 0.00000000000000 190.230 > 15 114 Os 0.82969064562155 0.17030935437845 0.00000000000000 190.230 > 15 115 Os 0.32969064562155 0.67030935437845 0.00000000000000 190.230 > 15 116 Os 0.82969064562155 0.67030935437845 0.00000000000000 190.230 > 15 117 Os 0.32969064562155 0.17030935437845 0.50000000000000 190.230 > 15 118 Os 0.82969064562155 0.17030935437845 0.50000000000000 190.230 > 15 119 Os 0.32969064562155 0.67030935437845 0.50000000000000 190.230 > 15 120 Os 0.82969064562155 0.67030935437845 0.50000000000000 190.230 > 15 121 Os 0.42030935437845 0.42030935437845 0.25000000000000 190.230 > 16 122 Os 0.92030935437845 0.42030935437845 0.25000000000000 190.230 > 16 123 Os 0.42030935437845 0.92030935437845 0.25000000000000 190.230 > 16 124 Os 0.92030935437845 0.92030935437845 0.25000000000000 190.230 > 16 125 Os 0.42030935437845 0.42030935437845 0.75000000000000 190.230 > 16 126 Os 0.92030935437845 0.42030935437845 0.75000000000000 190.230 > 16 127 Os 0.42030935437845 0.92030935437845 0.75000000000000 190.230 > 16 128 Os 0.92030935437845 0.92030935437845 0.75000000000000 190.230 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.0124306 0.0000000 0.0000000 0.0000000 18.0124306 0.0000000 0.0000000 0.0000000 15.8007860 -------------------------- Born effective charges -------------------------- 1 Ga 2.3756045 0.0184164 0.8649583 0.0184164 2.3756045 -0.8649583 0.7192048 -0.7192048 2.2326522 2 Ga 2.3756045 0.0184164 -0.8649583 0.0184164 2.3756045 0.8649583 -0.7192048 0.7192048 2.2326522 3 Ga 2.3756045 -0.0184164 0.8649583 -0.0184164 2.3756045 0.8649583 0.7192048 0.7192048 2.2326522 4 Ga 2.3756045 -0.0184164 -0.8649583 -0.0184164 2.3756045 -0.8649583 -0.7192048 -0.7192048 2.2326522 5 Ga 2.0662500 0.5717776 0.0000000 0.5891228 3.5548771 0.0000000 0.0000000 0.0000000 2.6051965 6 Ga 2.0662500 -0.5717776 0.0000000 -0.5891228 3.5548771 0.0000000 0.0000000 0.0000000 2.6051965 7 Ga 2.3756045 -0.0184164 -0.8649583 -0.0184164 2.3756045 -0.8649583 -0.7192048 -0.7192048 2.2326522 8 Ga 2.3756045 0.0184164 -0.8649583 0.0184164 2.3756045 0.8649583 -0.7192048 0.7192048 2.2326522 9 Ga 2.3756045 -0.0184164 0.8649583 -0.0184164 2.3756045 0.8649583 0.7192048 0.7192048 2.2326522 10 Ga 3.5548771 0.5891228 0.0000000 0.5717776 2.0662500 0.0000000 0.0000000 0.0000000 2.6051965 11 Ga 2.3756045 0.0184164 0.8649583 0.0184164 2.3756045 -0.8649583 0.7192048 -0.7192048 2.2326522 12 Ga 3.5548771 -0.5891228 0.0000000 -0.5717776 2.0662500 0.0000000 0.0000000 0.0000000 2.6051965 13 Os -7.5617725 1.4430212 0.0000000 1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 14 Os -7.5617725 -1.4430212 0.0000000 -1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 15 Os -7.5617725 1.4430212 0.0000000 1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 16 Os -7.5617725 -1.4430212 0.0000000 -1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 676 Number of blocks in projector: 676 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (676, 663), data: False |-- (110, 107), data: True |-- (164, 160), data: True |-- (182, 178), data: True |-- (220, 218), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.670 Solver_block: 160 / 160 - Time: 0.436 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.120 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 676 Number of blocks in projector: 676 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (676, 663), data: False |-- (110, 107), data: True |-- (164, 160), data: True |-- (182, 178), data: True |-- (220, 218), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:06:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:06:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.469322440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.469322440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738866480000000 Atomic positions (fractional): 1 Ga 0.15571172443970 0.84428827556030 0.73456192356379 69.723 2 Ga 0.15571172443970 0.84428827556030 0.26543807643621 69.723 3 Ga 0.34428827556030 0.34428827556030 0.76543807643621 69.723 4 Ga 0.65571172443970 0.65571172443970 0.76543807643621 69.723 5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 7 Ga 0.34428827556030 0.34428827556030 0.23456192356379 69.723 8 Ga 0.84428827556030 0.15571172443970 0.73456192356379 69.723 9 Ga 0.65571172443970 0.65571172443970 0.23456192356379 69.723 10 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 11 Ga 0.84428827556030 0.15571172443970 0.26543807643621 69.723 12 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 13 Os 0.34061870875689 0.65938129124311 0.00000000000000 190.230 14 Os 0.15938129124311 0.15938129124311 0.50000000000000 190.230 15 Os 0.65938129124311 0.34061870875689 0.00000000000000 190.230 16 Os 0.84061870875689 0.84061870875689 0.50000000000000 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.938644880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.938644880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.477732960000001 Atomic positions (fractional): 1 Ga 0.07785586221985 0.42214413778015 0.36728096178189 69.723 > 1 2 Ga 0.57785586221985 0.42214413778015 0.36728096178189 69.723 > 1 3 Ga 0.07785586221985 0.92214413778015 0.36728096178189 69.723 > 1 4 Ga 0.57785586221985 0.92214413778015 0.36728096178189 69.723 > 1 5 Ga 0.07785586221985 0.42214413778015 0.86728096178189 69.723 > 1 6 Ga 0.57785586221985 0.42214413778015 0.86728096178189 69.723 > 1 7 Ga 0.07785586221985 0.92214413778015 0.86728096178189 69.723 > 1 8 Ga 0.57785586221985 0.92214413778015 0.86728096178189 69.723 > 1 9 Ga 0.07785586221985 0.42214413778015 0.13271903821811 69.723 > 9 10 Ga 0.57785586221985 0.42214413778015 0.13271903821811 69.723 > 9 11 Ga 0.07785586221985 0.92214413778015 0.13271903821811 69.723 > 9 12 Ga 0.57785586221985 0.92214413778015 0.13271903821811 69.723 > 9 13 Ga 0.07785586221985 0.42214413778015 0.63271903821811 69.723 > 9 14 Ga 0.57785586221985 0.42214413778015 0.63271903821811 69.723 > 9 15 Ga 0.07785586221985 0.92214413778015 0.63271903821811 69.723 > 9 16 Ga 0.57785586221985 0.92214413778015 0.63271903821811 69.723 > 9 17 Ga 0.17214413778015 0.17214413778015 0.38271903821811 69.723 > 17 18 Ga 0.67214413778015 0.17214413778015 0.38271903821811 69.723 > 17 19 Ga 0.17214413778015 0.67214413778015 0.38271903821811 69.723 > 17 20 Ga 0.67214413778015 0.67214413778015 0.38271903821811 69.723 > 17 21 Ga 0.17214413778015 0.17214413778015 0.88271903821811 69.723 > 17 22 Ga 0.67214413778015 0.17214413778015 0.88271903821811 69.723 > 17 23 Ga 0.17214413778015 0.67214413778015 0.88271903821811 69.723 > 17 24 Ga 0.67214413778015 0.67214413778015 0.88271903821811 69.723 > 17 25 Ga 0.32785586221985 0.32785586221985 0.38271903821811 69.723 > 25 26 Ga 0.82785586221985 0.32785586221985 0.38271903821811 69.723 > 25 27 Ga 0.32785586221985 0.82785586221985 0.38271903821811 69.723 > 25 28 Ga 0.82785586221985 0.82785586221985 0.38271903821811 69.723 > 25 29 Ga 0.32785586221985 0.32785586221985 0.88271903821811 69.723 > 25 30 Ga 0.82785586221985 0.32785586221985 0.88271903821811 69.723 > 25 31 Ga 0.32785586221985 0.82785586221985 0.88271903821811 69.723 > 25 32 Ga 0.82785586221985 0.82785586221985 0.88271903821811 69.723 > 25 33 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 33 34 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 33 35 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 33 36 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 33 37 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 33 38 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 33 39 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 33 40 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 33 41 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 41 42 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 41 43 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 41 44 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 41 45 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 41 46 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 41 47 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 41 48 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 41 49 Ga 0.17214413778015 0.17214413778015 0.11728096178189 69.723 > 49 50 Ga 0.67214413778015 0.17214413778015 0.11728096178189 69.723 > 49 51 Ga 0.17214413778015 0.67214413778015 0.11728096178189 69.723 > 49 52 Ga 0.67214413778015 0.67214413778015 0.11728096178189 69.723 > 49 53 Ga 0.17214413778015 0.17214413778015 0.61728096178189 69.723 > 49 54 Ga 0.67214413778015 0.17214413778015 0.61728096178189 69.723 > 49 55 Ga 0.17214413778015 0.67214413778015 0.61728096178189 69.723 > 49 56 Ga 0.67214413778015 0.67214413778015 0.61728096178189 69.723 > 49 57 Ga 0.42214413778015 0.07785586221985 0.36728096178189 69.723 > 57 58 Ga 0.92214413778015 0.07785586221985 0.36728096178189 69.723 > 57 59 Ga 0.42214413778015 0.57785586221985 0.36728096178189 69.723 > 57 60 Ga 0.92214413778015 0.57785586221985 0.36728096178189 69.723 > 57 61 Ga 0.42214413778015 0.07785586221985 0.86728096178189 69.723 > 57 62 Ga 0.92214413778015 0.07785586221985 0.86728096178189 69.723 > 57 63 Ga 0.42214413778015 0.57785586221985 0.86728096178189 69.723 > 57 64 Ga 0.92214413778015 0.57785586221985 0.86728096178189 69.723 > 57 65 Ga 0.32785586221985 0.32785586221985 0.11728096178189 69.723 > 65 66 Ga 0.82785586221985 0.32785586221985 0.11728096178189 69.723 > 65 67 Ga 0.32785586221985 0.82785586221985 0.11728096178189 69.723 > 65 68 Ga 0.82785586221985 0.82785586221985 0.11728096178189 69.723 > 65 69 Ga 0.32785586221985 0.32785586221985 0.61728096178189 69.723 > 65 70 Ga 0.82785586221985 0.32785586221985 0.61728096178189 69.723 > 65 71 Ga 0.32785586221985 0.82785586221985 0.61728096178189 69.723 > 65 72 Ga 0.82785586221985 0.82785586221985 0.61728096178189 69.723 > 65 73 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 73 74 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 73 75 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 73 76 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 73 77 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 73 78 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 73 79 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 73 80 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 73 81 Ga 0.42214413778015 0.07785586221985 0.13271903821811 69.723 > 81 82 Ga 0.92214413778015 0.07785586221985 0.13271903821811 69.723 > 81 83 Ga 0.42214413778015 0.57785586221985 0.13271903821811 69.723 > 81 84 Ga 0.92214413778015 0.57785586221985 0.13271903821811 69.723 > 81 85 Ga 0.42214413778015 0.07785586221985 0.63271903821811 69.723 > 81 86 Ga 0.92214413778015 0.07785586221985 0.63271903821811 69.723 > 81 87 Ga 0.42214413778015 0.57785586221985 0.63271903821811 69.723 > 81 88 Ga 0.92214413778015 0.57785586221985 0.63271903821811 69.723 > 81 89 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 89 90 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 89 91 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 89 92 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 89 93 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 89 94 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 89 95 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 89 96 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 89 97 Os 0.17030935437845 0.32969064562155 0.00000000000000 190.230 > 97 98 Os 0.67030935437845 0.32969064562155 0.00000000000000 190.230 > 97 99 Os 0.17030935437845 0.82969064562155 0.00000000000000 190.230 > 97 100 Os 0.67030935437845 0.82969064562155 0.00000000000000 190.230 > 97 101 Os 0.17030935437845 0.32969064562155 0.50000000000000 190.230 > 97 102 Os 0.67030935437845 0.32969064562155 0.50000000000000 190.230 > 97 103 Os 0.17030935437845 0.82969064562155 0.50000000000000 190.230 > 97 104 Os 0.67030935437845 0.82969064562155 0.50000000000000 190.230 > 97 105 Os 0.07969064562155 0.07969064562155 0.25000000000000 190.230 > 105 106 Os 0.57969064562155 0.07969064562155 0.25000000000000 190.230 > 105 107 Os 0.07969064562155 0.57969064562155 0.25000000000000 190.230 > 105 108 Os 0.57969064562155 0.57969064562155 0.25000000000000 190.230 > 105 109 Os 0.07969064562155 0.07969064562155 0.75000000000000 190.230 > 105 110 Os 0.57969064562155 0.07969064562155 0.75000000000000 190.230 > 105 111 Os 0.07969064562155 0.57969064562155 0.75000000000000 190.230 > 105 112 Os 0.57969064562155 0.57969064562155 0.75000000000000 190.230 > 105 113 Os 0.32969064562155 0.17030935437845 0.00000000000000 190.230 > 113 114 Os 0.82969064562155 0.17030935437845 0.00000000000000 190.230 > 113 115 Os 0.32969064562155 0.67030935437845 0.00000000000000 190.230 > 113 116 Os 0.82969064562155 0.67030935437845 0.00000000000000 190.230 > 113 117 Os 0.32969064562155 0.17030935437845 0.50000000000000 190.230 > 113 118 Os 0.82969064562155 0.17030935437845 0.50000000000000 190.230 > 113 119 Os 0.32969064562155 0.67030935437845 0.50000000000000 190.230 > 113 120 Os 0.82969064562155 0.67030935437845 0.50000000000000 190.230 > 113 121 Os 0.42030935437845 0.42030935437845 0.25000000000000 190.230 > 121 122 Os 0.92030935437845 0.42030935437845 0.25000000000000 190.230 > 121 123 Os 0.42030935437845 0.92030935437845 0.25000000000000 190.230 > 121 124 Os 0.92030935437845 0.92030935437845 0.25000000000000 190.230 > 121 125 Os 0.42030935437845 0.42030935437845 0.75000000000000 190.230 > 121 126 Os 0.92030935437845 0.42030935437845 0.75000000000000 190.230 > 121 127 Os 0.42030935437845 0.92030935437845 0.75000000000000 190.230 > 121 128 Os 0.92030935437845 0.92030935437845 0.75000000000000 190.230 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.0124306 0.0000000 0.0000000 0.0000000 18.0124306 0.0000000 0.0000000 0.0000000 15.8007860 -------------------------- Born effective charges -------------------------- 1 Ga 2.3756045 0.0184164 0.8649583 0.0184164 2.3756045 -0.8649583 0.7192048 -0.7192048 2.2326522 2 Ga 2.3756045 0.0184164 -0.8649583 0.0184164 2.3756045 0.8649583 -0.7192048 0.7192048 2.2326522 3 Ga 2.3756045 -0.0184164 0.8649583 -0.0184164 2.3756045 0.8649583 0.7192048 0.7192048 2.2326522 4 Ga 2.3756045 -0.0184164 -0.8649583 -0.0184164 2.3756045 -0.8649583 -0.7192048 -0.7192048 2.2326522 5 Ga 2.0662500 0.5717776 0.0000000 0.5891228 3.5548771 0.0000000 0.0000000 0.0000000 2.6051965 6 Ga 2.0662500 -0.5717776 0.0000000 -0.5891228 3.5548771 0.0000000 0.0000000 0.0000000 2.6051965 7 Ga 2.3756045 -0.0184164 -0.8649583 -0.0184164 2.3756045 -0.8649583 -0.7192048 -0.7192048 2.2326522 8 Ga 2.3756045 0.0184164 -0.8649583 0.0184164 2.3756045 0.8649583 -0.7192048 0.7192048 2.2326522 9 Ga 2.3756045 -0.0184164 0.8649583 -0.0184164 2.3756045 0.8649583 0.7192048 0.7192048 2.2326522 10 Ga 3.5548771 0.5891228 0.0000000 0.5717776 2.0662500 0.0000000 0.0000000 0.0000000 2.6051965 11 Ga 2.3756045 0.0184164 0.8649583 0.0184164 2.3756045 -0.8649583 0.7192048 -0.7192048 2.2326522 12 Ga 3.5548771 -0.5891228 0.0000000 -0.5717776 2.0662500 0.0000000 0.0000000 0.0000000 2.6051965 13 Os -7.5617725 1.4430212 0.0000000 1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 14 Os -7.5617725 -1.4430212 0.0000000 -1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 15 Os -7.5617725 1.4430212 0.0000000 1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 16 Os -7.5617725 -1.4430212 0.0000000 -1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000011 (xxx) 0.00000011 (xxx) 0.00000011 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:07:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:07:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.469322440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.469322440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738866480000000 Atomic positions (fractional): 1 Ga 0.15571172443970 0.84428827556030 0.73456192356379 69.723 2 Ga 0.15571172443970 0.84428827556030 0.26543807643621 69.723 3 Ga 0.34428827556030 0.34428827556030 0.76543807643621 69.723 4 Ga 0.65571172443970 0.65571172443970 0.76543807643621 69.723 5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 7 Ga 0.34428827556030 0.34428827556030 0.23456192356379 69.723 8 Ga 0.84428827556030 0.15571172443970 0.73456192356379 69.723 9 Ga 0.65571172443970 0.65571172443970 0.23456192356379 69.723 10 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 11 Ga 0.84428827556030 0.15571172443970 0.26543807643621 69.723 12 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 13 Os 0.34061870875689 0.65938129124311 0.00000000000000 190.230 14 Os 0.15938129124311 0.15938129124311 0.50000000000000 190.230 15 Os 0.65938129124311 0.34061870875689 0.00000000000000 190.230 16 Os 0.84061870875689 0.84061870875689 0.50000000000000 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.938644880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.938644880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.477732960000001 Atomic positions (fractional): 1 Ga 0.07785586221985 0.42214413778015 0.36728096178189 69.723 > 1 2 Ga 0.57785586221985 0.42214413778015 0.36728096178189 69.723 > 1 3 Ga 0.07785586221985 0.92214413778015 0.36728096178189 69.723 > 1 4 Ga 0.57785586221985 0.92214413778015 0.36728096178189 69.723 > 1 5 Ga 0.07785586221985 0.42214413778015 0.86728096178189 69.723 > 1 6 Ga 0.57785586221985 0.42214413778015 0.86728096178189 69.723 > 1 7 Ga 0.07785586221985 0.92214413778015 0.86728096178189 69.723 > 1 8 Ga 0.57785586221985 0.92214413778015 0.86728096178189 69.723 > 1 9 Ga 0.07785586221985 0.42214413778015 0.13271903821811 69.723 > 9 10 Ga 0.57785586221985 0.42214413778015 0.13271903821811 69.723 > 9 11 Ga 0.07785586221985 0.92214413778015 0.13271903821811 69.723 > 9 12 Ga 0.57785586221985 0.92214413778015 0.13271903821811 69.723 > 9 13 Ga 0.07785586221985 0.42214413778015 0.63271903821811 69.723 > 9 14 Ga 0.57785586221985 0.42214413778015 0.63271903821811 69.723 > 9 15 Ga 0.07785586221985 0.92214413778015 0.63271903821811 69.723 > 9 16 Ga 0.57785586221985 0.92214413778015 0.63271903821811 69.723 > 9 17 Ga 0.17214413778015 0.17214413778015 0.38271903821811 69.723 > 17 18 Ga 0.67214413778015 0.17214413778015 0.38271903821811 69.723 > 17 19 Ga 0.17214413778015 0.67214413778015 0.38271903821811 69.723 > 17 20 Ga 0.67214413778015 0.67214413778015 0.38271903821811 69.723 > 17 21 Ga 0.17214413778015 0.17214413778015 0.88271903821811 69.723 > 17 22 Ga 0.67214413778015 0.17214413778015 0.88271903821811 69.723 > 17 23 Ga 0.17214413778015 0.67214413778015 0.88271903821811 69.723 > 17 24 Ga 0.67214413778015 0.67214413778015 0.88271903821811 69.723 > 17 25 Ga 0.32785586221985 0.32785586221985 0.38271903821811 69.723 > 25 26 Ga 0.82785586221985 0.32785586221985 0.38271903821811 69.723 > 25 27 Ga 0.32785586221985 0.82785586221985 0.38271903821811 69.723 > 25 28 Ga 0.82785586221985 0.82785586221985 0.38271903821811 69.723 > 25 29 Ga 0.32785586221985 0.32785586221985 0.88271903821811 69.723 > 25 30 Ga 0.82785586221985 0.32785586221985 0.88271903821811 69.723 > 25 31 Ga 0.32785586221985 0.82785586221985 0.88271903821811 69.723 > 25 32 Ga 0.82785586221985 0.82785586221985 0.88271903821811 69.723 > 25 33 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 33 34 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 33 35 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 33 36 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 33 37 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 33 38 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 33 39 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 33 40 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 33 41 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 41 42 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 41 43 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 41 44 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 41 45 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 41 46 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 41 47 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 41 48 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 41 49 Ga 0.17214413778015 0.17214413778015 0.11728096178189 69.723 > 49 50 Ga 0.67214413778015 0.17214413778015 0.11728096178189 69.723 > 49 51 Ga 0.17214413778015 0.67214413778015 0.11728096178189 69.723 > 49 52 Ga 0.67214413778015 0.67214413778015 0.11728096178189 69.723 > 49 53 Ga 0.17214413778015 0.17214413778015 0.61728096178189 69.723 > 49 54 Ga 0.67214413778015 0.17214413778015 0.61728096178189 69.723 > 49 55 Ga 0.17214413778015 0.67214413778015 0.61728096178189 69.723 > 49 56 Ga 0.67214413778015 0.67214413778015 0.61728096178189 69.723 > 49 57 Ga 0.42214413778015 0.07785586221985 0.36728096178189 69.723 > 57 58 Ga 0.92214413778015 0.07785586221985 0.36728096178189 69.723 > 57 59 Ga 0.42214413778015 0.57785586221985 0.36728096178189 69.723 > 57 60 Ga 0.92214413778015 0.57785586221985 0.36728096178189 69.723 > 57 61 Ga 0.42214413778015 0.07785586221985 0.86728096178189 69.723 > 57 62 Ga 0.92214413778015 0.07785586221985 0.86728096178189 69.723 > 57 63 Ga 0.42214413778015 0.57785586221985 0.86728096178189 69.723 > 57 64 Ga 0.92214413778015 0.57785586221985 0.86728096178189 69.723 > 57 65 Ga 0.32785586221985 0.32785586221985 0.11728096178189 69.723 > 65 66 Ga 0.82785586221985 0.32785586221985 0.11728096178189 69.723 > 65 67 Ga 0.32785586221985 0.82785586221985 0.11728096178189 69.723 > 65 68 Ga 0.82785586221985 0.82785586221985 0.11728096178189 69.723 > 65 69 Ga 0.32785586221985 0.32785586221985 0.61728096178189 69.723 > 65 70 Ga 0.82785586221985 0.32785586221985 0.61728096178189 69.723 > 65 71 Ga 0.32785586221985 0.82785586221985 0.61728096178189 69.723 > 65 72 Ga 0.82785586221985 0.82785586221985 0.61728096178189 69.723 > 65 73 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 73 74 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 73 75 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 73 76 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 73 77 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 73 78 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 73 79 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 73 80 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 73 81 Ga 0.42214413778015 0.07785586221985 0.13271903821811 69.723 > 81 82 Ga 0.92214413778015 0.07785586221985 0.13271903821811 69.723 > 81 83 Ga 0.42214413778015 0.57785586221985 0.13271903821811 69.723 > 81 84 Ga 0.92214413778015 0.57785586221985 0.13271903821811 69.723 > 81 85 Ga 0.42214413778015 0.07785586221985 0.63271903821811 69.723 > 81 86 Ga 0.92214413778015 0.07785586221985 0.63271903821811 69.723 > 81 87 Ga 0.42214413778015 0.57785586221985 0.63271903821811 69.723 > 81 88 Ga 0.92214413778015 0.57785586221985 0.63271903821811 69.723 > 81 89 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 89 90 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 89 91 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 89 92 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 89 93 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 89 94 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 89 95 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 89 96 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 89 97 Os 0.17030935437845 0.32969064562155 0.00000000000000 190.230 > 97 98 Os 0.67030935437845 0.32969064562155 0.00000000000000 190.230 > 97 99 Os 0.17030935437845 0.82969064562155 0.00000000000000 190.230 > 97 100 Os 0.67030935437845 0.82969064562155 0.00000000000000 190.230 > 97 101 Os 0.17030935437845 0.32969064562155 0.50000000000000 190.230 > 97 102 Os 0.67030935437845 0.32969064562155 0.50000000000000 190.230 > 97 103 Os 0.17030935437845 0.82969064562155 0.50000000000000 190.230 > 97 104 Os 0.67030935437845 0.82969064562155 0.50000000000000 190.230 > 97 105 Os 0.07969064562155 0.07969064562155 0.25000000000000 190.230 > 105 106 Os 0.57969064562155 0.07969064562155 0.25000000000000 190.230 > 105 107 Os 0.07969064562155 0.57969064562155 0.25000000000000 190.230 > 105 108 Os 0.57969064562155 0.57969064562155 0.25000000000000 190.230 > 105 109 Os 0.07969064562155 0.07969064562155 0.75000000000000 190.230 > 105 110 Os 0.57969064562155 0.07969064562155 0.75000000000000 190.230 > 105 111 Os 0.07969064562155 0.57969064562155 0.75000000000000 190.230 > 105 112 Os 0.57969064562155 0.57969064562155 0.75000000000000 190.230 > 105 113 Os 0.32969064562155 0.17030935437845 0.00000000000000 190.230 > 113 114 Os 0.82969064562155 0.17030935437845 0.00000000000000 190.230 > 113 115 Os 0.32969064562155 0.67030935437845 0.00000000000000 190.230 > 113 116 Os 0.82969064562155 0.67030935437845 0.00000000000000 190.230 > 113 117 Os 0.32969064562155 0.17030935437845 0.50000000000000 190.230 > 113 118 Os 0.82969064562155 0.17030935437845 0.50000000000000 190.230 > 113 119 Os 0.32969064562155 0.67030935437845 0.50000000000000 190.230 > 113 120 Os 0.82969064562155 0.67030935437845 0.50000000000000 190.230 > 113 121 Os 0.42030935437845 0.42030935437845 0.25000000000000 190.230 > 121 122 Os 0.92030935437845 0.42030935437845 0.25000000000000 190.230 > 121 123 Os 0.42030935437845 0.92030935437845 0.25000000000000 190.230 > 121 124 Os 0.92030935437845 0.92030935437845 0.25000000000000 190.230 > 121 125 Os 0.42030935437845 0.42030935437845 0.75000000000000 190.230 > 121 126 Os 0.92030935437845 0.42030935437845 0.75000000000000 190.230 > 121 127 Os 0.42030935437845 0.92030935437845 0.75000000000000 190.230 > 121 128 Os 0.92030935437845 0.92030935437845 0.75000000000000 190.230 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.0124306 0.0000000 0.0000000 0.0000000 18.0124306 0.0000000 0.0000000 0.0000000 15.8007860 -------------------------- Born effective charges -------------------------- 1 Ga 2.3756045 0.0184164 0.8649583 0.0184164 2.3756045 -0.8649583 0.7192048 -0.7192048 2.2326522 2 Ga 2.3756045 0.0184164 -0.8649583 0.0184164 2.3756045 0.8649583 -0.7192048 0.7192048 2.2326522 3 Ga 2.3756045 -0.0184164 0.8649583 -0.0184164 2.3756045 0.8649583 0.7192048 0.7192048 2.2326522 4 Ga 2.3756045 -0.0184164 -0.8649583 -0.0184164 2.3756045 -0.8649583 -0.7192048 -0.7192048 2.2326522 5 Ga 2.0662500 0.5717776 0.0000000 0.5891228 3.5548771 0.0000000 0.0000000 0.0000000 2.6051965 6 Ga 2.0662500 -0.5717776 0.0000000 -0.5891228 3.5548771 0.0000000 0.0000000 0.0000000 2.6051965 7 Ga 2.3756045 -0.0184164 -0.8649583 -0.0184164 2.3756045 -0.8649583 -0.7192048 -0.7192048 2.2326522 8 Ga 2.3756045 0.0184164 -0.8649583 0.0184164 2.3756045 0.8649583 -0.7192048 0.7192048 2.2326522 9 Ga 2.3756045 -0.0184164 0.8649583 -0.0184164 2.3756045 0.8649583 0.7192048 0.7192048 2.2326522 10 Ga 3.5548771 0.5891228 0.0000000 0.5717776 2.0662500 0.0000000 0.0000000 0.0000000 2.6051965 11 Ga 2.3756045 0.0184164 0.8649583 0.0184164 2.3756045 -0.8649583 0.7192048 -0.7192048 2.2326522 12 Ga 3.5548771 -0.5891228 0.0000000 -0.5717776 2.0662500 0.0000000 0.0000000 0.0000000 2.6051965 13 Os -7.5617725 1.4430212 0.0000000 1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 14 Os -7.5617725 -1.4430212 0.0000000 -1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 15 Os -7.5617725 1.4430212 0.0000000 1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 16 Os -7.5617725 -1.4430212 0.0000000 -1.4430212 -7.5617725 0.0000000 0.0000000 0.0000000 -7.0705009 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (xxx) 0.00000011 (xxx) 0.00000011 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 297, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.547 ( 0.000 0.000 0.000) 0.000 8.914 ( 0.000 0.000 0.000) 0.000 8.914 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 29.937 0.000 0.000) 29.937 0.602 ( 30.497 0.000 0.000) 30.497 0.961 ( 48.818 0.000 0.000) 48.818 2.051 ( 4.836 0.000 0.000) 4.836 2.372 ( -3.491 0.000 0.000) 3.491 2.383 ( 1.868 0.000 0.000) 1.868 2.415 ( 0.218 0.000 0.000) 0.218 2.569 ( -0.247 0.000 0.000) 0.247 2.570 ( 0.427 0.000 0.000) 0.427 2.763 ( 0.946 0.000 0.000) 0.946 3.087 ( -9.407 0.000 0.000) 9.407 3.116 ( -0.893 0.000 0.000) 0.893 3.186 ( -0.689 0.000 0.000) 0.689 3.412 ( 1.327 0.000 0.000) 1.327 3.534 ( -7.517 0.000 0.000) 7.517 3.647 ( -9.740 0.000 0.000) 9.740 3.789 ( 3.602 0.000 0.000) 3.602 3.926 ( -0.400 0.000 0.000) 0.400 3.952 ( 8.260 0.000 0.000) 8.260 4.115 ( 2.269 0.000 0.000) 2.269 4.127 ( -0.377 0.000 0.000) 0.377 4.268 ( -9.794 0.000 0.000) 9.794 4.304 ( -3.453 0.000 0.000) 3.453 4.381 ( -0.039 0.000 0.000) 0.039 4.415 ( 0.084 0.000 0.000) 0.084 4.505 ( 10.336 0.000 0.000) 10.336 4.716 ( 3.289 0.000 0.000) 3.289 4.818 ( 0.256 0.000 0.000) 0.256 4.931 ( 4.575 0.000 0.000) 4.575 4.986 ( 1.425 0.000 0.000) 1.425 5.151 ( -4.818 0.000 0.000) 4.818 5.359 ( -5.927 0.000 0.000) 5.927 5.363 ( -3.664 0.000 0.000) 3.664 5.405 ( -1.164 0.000 0.000) 1.164 5.839 ( 1.342 0.000 0.000) 1.342 6.309 ( -8.273 0.000 0.000) 8.273 7.445 ( -3.650 0.000 0.000) 3.650 7.501 ( -0.907 0.000 0.000) 0.907 7.549 ( 4.229 0.000 0.000) 4.229 7.646 ( 3.694 0.000 0.000) 3.694 7.694 ( 7.336 0.000 0.000) 7.336 8.417 ( -2.018 0.000 0.000) 2.018 8.484 ( -1.946 0.000 0.000) 1.946 8.498 ( -4.557 0.000 0.000) 4.557 8.947 ( 2.996 0.000 0.000) 2.996 8.969 ( 5.363 0.000 0.000) 5.363 9.281 ( -1.055 0.000 0.000) 1.055 9.852 ( -2.933 0.000 0.000) 2.933 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 26.739 0.000 0.000) 26.739 1.167 ( 27.659 0.000 0.000) 27.659 1.856 ( 41.827 0.000 0.000) 41.827 2.178 ( 7.838 0.000 0.000) 7.838 2.294 ( -4.540 0.000 0.000) 4.540 2.412 ( 0.350 0.000 0.000) 0.350 2.425 ( 2.267 0.000 0.000) 2.267 2.543 ( -2.501 0.000 0.000) 2.501 2.586 ( 1.456 0.000 0.000) 1.456 2.792 ( 2.042 0.000 0.000) 2.042 2.928 ( -6.451 0.000 0.000) 6.451 3.078 ( -3.100 0.000 0.000) 3.100 3.178 ( 0.053 0.000 0.000) 0.053 3.324 ( -12.040 0.000 0.000) 12.040 3.335 ( -11.988 0.000 0.000) 11.988 3.543 ( 2.631 0.000 0.000) 2.631 3.864 ( 2.960 0.000 0.000) 2.960 3.949 ( 2.392 0.000 0.000) 2.392 4.026 ( -13.615 0.000 0.000) 13.615 4.060 ( -0.922 0.000 0.000) 0.922 4.187 ( 4.826 0.000 0.000) 4.826 4.188 ( 9.337 0.000 0.000) 9.337 4.230 ( -3.761 0.000 0.000) 3.761 4.390 ( 1.746 0.000 0.000) 1.746 4.440 ( 0.974 0.000 0.000) 0.974 4.709 ( 9.997 0.000 0.000) 9.997 4.712 ( -4.454 0.000 0.000) 4.454 4.804 ( -2.902 0.000 0.000) 2.902 4.977 ( -1.275 0.000 0.000) 1.275 5.015 ( 1.218 0.000 0.000) 1.218 5.124 ( 4.605 0.000 0.000) 4.605 5.197 ( -10.578 0.000 0.000) 10.578 5.243 ( -7.400 0.000 0.000) 7.400 5.401 ( 0.115 0.000 0.000) 0.115 5.854 ( 0.010 0.000 0.000) 0.010 6.120 ( -10.160 0.000 0.000) 10.160 7.395 ( -1.492 0.000 0.000) 1.492 7.476 ( -1.618 0.000 0.000) 1.618 7.651 ( 6.007 0.000 0.000) 6.007 7.742 ( 5.859 0.000 0.000) 5.859 7.845 ( 8.103 0.000 0.000) 8.103 8.360 ( -3.926 0.000 0.000) 3.926 8.394 ( -5.713 0.000 0.000) 5.713 8.433 ( -3.255 0.000 0.000) 3.255 9.012 ( 3.425 0.000 0.000) 3.425 9.099 ( 7.210 0.000 0.000) 7.210 9.257 ( -0.824 0.000 0.000) 0.824 9.769 ( -5.525 0.000 0.000) 5.525 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 21.583 0.000 0.000) 21.583 1.658 ( 22.810 0.000 0.000) 22.810 2.182 ( -7.829 0.000 0.000) 7.829 2.211 ( -4.288 0.000 0.000) 4.288 2.327 ( 6.678 0.000 0.000) 6.678 2.473 ( 3.251 0.000 0.000) 3.251 2.482 ( -3.375 0.000 0.000) 3.375 2.646 ( 5.455 0.000 0.000) 5.455 2.743 ( 17.998 0.000 0.000) 17.998 2.810 ( 6.527 0.000 0.000) 6.527 2.843 ( 3.314 0.000 0.000) 3.314 2.999 ( -5.257 0.000 0.000) 5.257 3.074 ( -13.309 0.000 0.000) 13.309 3.166 ( -2.122 0.000 0.000) 2.122 3.184 ( 0.102 0.000 0.000) 0.102 3.641 ( 6.201 0.000 0.000) 6.201 3.752 ( -14.970 0.000 0.000) 14.970 3.862 ( -3.256 0.000 0.000) 3.256 4.011 ( 3.894 0.000 0.000) 3.894 4.028 ( -0.560 0.000 0.000) 0.560 4.164 ( -3.364 0.000 0.000) 3.364 4.272 ( -0.350 0.000 0.000) 0.350 4.369 ( 8.161 0.000 0.000) 8.161 4.411 ( -2.294 0.000 0.000) 2.294 4.485 ( 8.553 0.000 0.000) 8.553 4.580 ( -5.942 0.000 0.000) 5.942 4.684 ( -8.482 0.000 0.000) 8.482 4.871 ( 5.651 0.000 0.000) 5.651 4.968 ( -11.781 0.000 0.000) 11.781 4.979 ( 1.847 0.000 0.000) 1.847 5.023 ( -0.625 0.000 0.000) 0.625 5.117 ( -5.290 0.000 0.000) 5.290 5.249 ( 6.721 0.000 0.000) 6.721 5.398 ( -0.758 0.000 0.000) 0.758 5.845 ( -0.571 0.000 0.000) 0.571 5.948 ( -7.145 0.000 0.000) 7.145 7.386 ( 0.422 0.000 0.000) 0.422 7.441 ( -1.919 0.000 0.000) 1.919 7.769 ( 5.906 0.000 0.000) 5.906 7.846 ( 3.911 0.000 0.000) 3.911 8.001 ( 7.857 0.000 0.000) 7.857 8.267 ( -5.614 0.000 0.000) 5.614 8.299 ( -3.311 0.000 0.000) 3.311 8.361 ( -4.109 0.000 0.000) 4.109 9.075 ( 3.005 0.000 0.000) 3.005 9.168 ( -0.910 0.000 0.000) 0.910 9.318 ( 7.698 0.000 0.000) 7.698 9.642 ( -7.523 0.000 0.000) 7.523 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -14.757 0.000 0.000) 14.757 1.966 ( 14.757 0.000 0.000) 14.757 2.024 ( -14.438 0.000 0.000) 14.438 2.024 ( 14.438 0.000 0.000) 14.438 2.420 ( -3.362 0.000 0.000) 3.362 2.420 ( 3.362 0.000 0.000) 3.362 2.582 ( -8.663 0.000 0.000) 8.663 2.582 ( 8.663 0.000 0.000) 8.663 2.812 ( -11.262 0.000 0.000) 11.262 2.812 ( 11.262 0.000 0.000) 11.262 2.920 ( -4.634 0.000 0.000) 4.634 2.920 ( 4.634 0.000 0.000) 4.634 3.159 ( -3.237 0.000 0.000) 3.237 3.159 ( 3.237 0.000 0.000) 3.237 3.395 ( -23.628 0.000 0.000) 23.628 3.395 ( 23.628 0.000 0.000) 23.628 3.764 ( -6.204 0.000 0.000) 6.204 3.764 ( 6.204 0.000 0.000) 6.204 4.091 ( -4.143 0.000 0.000) 4.143 4.091 ( 4.143 0.000 0.000) 4.143 4.098 ( -8.966 0.000 0.000) 8.966 4.098 ( 8.966 0.000 0.000) 8.966 4.487 ( -1.964 0.000 0.000) 1.964 4.487 ( 1.964 0.000 0.000) 1.964 4.519 ( -5.882 0.000 0.000) 5.882 4.519 ( 5.882 0.000 0.000) 5.882 4.701 ( -12.869 0.000 0.000) 12.869 4.701 ( 12.869 0.000 0.000) 12.869 4.984 ( -3.501 0.000 0.000) 3.501 4.984 ( 3.501 0.000 0.000) 3.501 5.033 ( -3.568 0.000 0.000) 3.568 5.033 ( 3.568 0.000 0.000) 3.568 5.356 ( -3.901 0.000 0.000) 3.901 5.356 ( 3.901 0.000 0.000) 3.901 5.856 ( -2.334 0.000 0.000) 2.334 5.856 ( 2.334 0.000 0.000) 2.334 7.406 ( -1.576 0.000 0.000) 1.576 7.406 ( 1.576 0.000 0.000) 1.576 7.860 ( -2.650 0.000 0.000) 2.650 7.860 ( 2.650 0.000 0.000) 2.650 8.145 ( -6.967 0.000 0.000) 6.967 8.145 ( 6.967 0.000 0.000) 6.967 8.291 ( -2.346 0.000 0.000) 2.346 8.291 ( 2.346 0.000 0.000) 2.346 9.128 ( -2.559 0.000 0.000) 2.559 9.128 ( 2.559 0.000 0.000) 2.559 9.484 ( -8.702 0.000 0.000) 8.702 9.484 ( 8.702 0.000 0.000) 8.702 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 18.781 18.781 0.000) 26.561 0.830 ( 20.512 20.512 0.000) 29.009 1.392 ( 33.752 33.752 0.000) 47.733 2.094 ( 4.266 4.266 0.000) 6.034 2.346 ( -2.500 -2.500 0.000) 3.536 2.406 ( -0.193 -0.193 0.000) 0.273 2.410 ( 2.152 2.152 0.000) 3.044 2.522 ( -1.648 -1.648 0.000) 2.331 2.626 ( 2.320 2.320 0.000) 3.282 2.772 ( 0.956 0.956 0.000) 1.352 3.029 ( -7.389 -7.389 0.000) 10.450 3.104 ( -2.980 -2.980 0.000) 4.214 3.117 ( -0.274 -0.274 0.000) 0.388 3.430 ( 1.722 1.722 0.000) 2.435 3.562 ( -9.147 -9.147 0.000) 12.936 3.567 ( -1.493 -1.493 0.000) 2.111 3.757 ( 0.168 0.168 0.000) 0.238 3.871 ( -3.604 -3.604 0.000) 5.096 3.980 ( 3.493 3.493 0.000) 4.940 4.091 ( -0.589 -0.589 0.000) 0.833 4.170 ( 3.124 3.124 0.000) 4.418 4.312 ( -1.243 -1.243 0.000) 1.758 4.316 ( -3.011 -3.011 0.000) 4.258 4.329 ( 0.587 0.587 0.000) 0.830 4.493 ( -3.669 -3.669 0.000) 5.188 4.511 ( 1.372 1.372 0.000) 1.940 4.605 ( 8.062 8.062 0.000) 11.401 4.928 ( 3.262 3.262 0.000) 4.614 4.987 ( -8.828 -8.828 0.000) 12.484 5.002 ( 1.447 1.447 0.000) 2.046 5.018 ( 5.929 5.929 0.000) 8.386 5.302 ( -5.787 -5.787 0.000) 8.183 5.326 ( -4.617 -4.617 0.000) 6.530 5.526 ( 4.342 4.342 0.000) 6.140 5.771 ( -2.771 -2.771 0.000) 3.919 6.254 ( -6.465 -6.465 0.000) 9.143 7.413 ( -2.098 -2.098 0.000) 2.967 7.511 ( 0.043 0.043 0.000) 0.060 7.593 ( 4.256 4.256 0.000) 6.019 7.663 ( 2.313 2.313 0.000) 3.270 7.744 ( 4.799 4.799 0.000) 6.787 8.398 ( -1.973 -1.973 0.000) 2.790 8.450 ( -3.880 -3.880 0.000) 5.487 8.475 ( -1.876 -1.876 0.000) 2.653 8.941 ( 1.314 1.314 0.000) 1.859 9.053 ( 6.186 6.186 0.000) 8.748 9.262 ( -1.420 -1.420 0.000) 2.008 9.839 ( -1.981 -1.981 0.000) 2.802 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 25.914 6.053 0.000) 26.612 1.265 ( 22.933 11.656 0.000) 25.725 2.057 ( 29.752 16.848 0.000) 34.191 2.197 ( 4.793 1.235 0.000) 4.949 2.295 ( -1.461 0.747 0.000) 1.641 2.413 ( 1.976 1.952 0.000) 2.778 2.465 ( 5.100 2.905 0.000) 5.869 2.502 ( -0.670 -1.642 0.000) 1.773 2.654 ( 0.722 4.109 0.000) 4.172 2.802 ( 2.122 1.042 0.000) 2.364 2.864 ( -8.359 -7.176 0.000) 11.017 3.091 ( -2.554 1.060 0.000) 2.766 3.094 ( 0.997 -2.568 0.000) 2.755 3.314 ( -13.137 -2.982 0.000) 13.471 3.426 ( -10.002 5.863 0.000) 11.594 3.512 ( 4.497 -1.970 0.000) 4.909 3.794 ( 2.722 -3.798 0.000) 4.673 3.840 ( -2.910 -12.043 0.000) 12.390 4.033 ( 1.469 5.342 0.000) 5.541 4.085 ( 0.040 -3.056 0.000) 3.056 4.181 ( -4.125 3.403 0.000) 5.347 4.220 ( -4.341 -1.058 0.000) 4.468 4.315 ( 4.154 6.746 0.000) 7.923 4.337 ( 2.562 -4.469 0.000) 5.151 4.457 ( 1.329 1.871 0.000) 2.295 4.589 ( -0.184 -6.760 0.000) 6.763 4.771 ( 8.463 5.500 0.000) 10.093 4.812 ( -7.458 -7.858 0.000) 10.834 4.971 ( 0.246 3.382 0.000) 3.391 5.032 ( 1.313 1.592 0.000) 2.064 5.128 ( 2.913 3.532 0.000) 4.579 5.144 ( -10.234 -5.326 0.000) 11.537 5.225 ( -2.717 -2.066 0.000) 3.414 5.530 ( -2.045 8.802 0.000) 9.036 5.765 ( 0.677 -7.521 0.000) 7.552 6.091 ( -9.181 -3.716 0.000) 9.904 7.385 ( -0.590 -0.518 0.000) 0.785 7.496 ( -1.457 1.421 0.000) 2.035 7.686 ( 4.875 3.581 0.000) 6.049 7.746 ( 6.004 0.578 0.000) 6.031 7.861 ( 6.942 1.708 0.000) 7.149 8.342 ( -3.821 -1.823 0.000) 4.233 8.353 ( -5.538 -3.940 0.000) 6.797 8.425 ( -3.272 -1.037 0.000) 3.432 8.990 ( 3.290 -0.585 0.000) 3.341 9.178 ( 4.871 5.788 0.000) 7.565 9.241 ( 0.896 -1.004 0.000) 1.346 9.773 ( -4.755 -0.135 0.000) 4.757 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 19.156 6.278 0.000) 20.158 1.687 ( 23.122 3.106 0.000) 23.329 2.167 ( -6.106 -1.236 0.000) 6.230 2.241 ( -3.836 3.084 0.000) 4.922 2.367 ( 5.758 3.763 0.000) 6.878 2.454 ( 1.507 -0.549 0.000) 1.604 2.487 ( -1.149 0.751 0.000) 1.372 2.682 ( 3.465 3.255 0.000) 4.755 2.688 ( -9.694 -8.358 0.000) 12.800 2.854 ( 3.285 1.146 0.000) 3.479 2.875 ( 28.771 6.550 0.000) 29.507 3.020 ( -4.899 2.075 0.000) 5.321 3.057 ( -12.525 -1.672 0.000) 12.636 3.131 ( 2.786 2.354 0.000) 3.647 3.281 ( -3.733 5.391 0.000) 6.557 3.620 ( 6.268 -1.766 0.000) 6.512 3.708 ( -10.174 -4.472 0.000) 11.114 3.820 ( -1.238 -3.658 0.000) 3.862 4.039 ( 0.581 2.177 0.000) 2.253 4.060 ( -1.181 1.329 0.000) 1.777 4.150 ( -3.314 -1.354 0.000) 3.581 4.176 ( 2.701 -5.859 0.000) 6.451 4.384 ( -1.615 2.424 0.000) 2.913 4.446 ( 8.891 -3.573 0.000) 9.582 4.466 ( -6.360 -4.092 0.000) 7.562 4.500 ( 1.669 0.915 0.000) 1.903 4.697 ( -5.740 -0.718 0.000) 5.785 4.889 ( -4.296 -1.107 0.000) 4.437 4.943 ( -2.253 0.147 0.000) 2.258 4.967 ( 0.853 -0.293 0.000) 0.902 5.045 ( -0.379 1.985 0.000) 2.021 5.080 ( -3.747 -2.587 0.000) 4.554 5.305 ( 6.483 4.624 0.000) 7.963 5.483 ( -2.751 6.319 0.000) 6.892 5.777 ( 0.921 -5.513 0.000) 5.589 5.930 ( -7.145 -2.391 0.000) 7.534 7.390 ( 1.013 0.623 0.000) 1.189 7.461 ( -2.092 1.708 0.000) 2.701 7.783 ( 5.135 1.407 0.000) 5.324 7.856 ( 4.094 1.161 0.000) 4.255 8.000 ( 7.246 -0.012 0.000) 7.246 8.252 ( -5.415 -1.518 0.000) 5.624 8.262 ( -2.952 -3.687 0.000) 4.723 8.349 ( -4.491 -1.248 0.000) 4.661 9.056 ( 3.338 -1.149 0.000) 3.530 9.170 ( -2.435 -0.533 0.000) 2.492 9.362 ( 8.181 4.431 0.000) 9.304 9.661 ( -6.671 1.593 0.000) 6.858 ======================= Grid point 13 (9/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -12.677 2.045 0.000) 12.841 1.988 ( 12.677 2.045 0.000) 12.841 2.064 ( -14.828 3.775 0.000) 15.301 2.064 ( 14.828 3.775 0.000) 15.301 2.449 ( -2.842 2.900 0.000) 4.060 2.449 ( 2.842 2.900 0.000) 4.060 2.516 ( -6.116 -5.540 0.000) 8.252 2.516 ( 6.116 -5.540 0.000) 8.252 2.816 ( -9.866 0.423 0.000) 9.875 2.816 ( 9.866 0.423 0.000) 9.875 2.937 ( -4.113 1.824 0.000) 4.499 2.937 ( 4.113 1.824 0.000) 4.499 3.169 ( -2.657 -0.363 0.000) 2.682 3.169 ( 2.657 -0.363 0.000) 2.682 3.438 ( -18.312 5.026 0.000) 18.989 3.438 ( 18.312 5.026 0.000) 18.989 3.742 ( -5.905 -2.151 0.000) 6.285 3.742 ( 5.905 -2.151 0.000) 6.285 4.083 ( -3.428 -0.729 0.000) 3.505 4.083 ( 3.428 -0.729 0.000) 3.505 4.118 ( -7.284 0.028 0.000) 7.284 4.118 ( 7.284 0.028 0.000) 7.284 4.363 ( -4.176 -5.661 0.000) 7.034 4.363 ( 4.176 -5.661 0.000) 7.034 4.590 ( -5.201 2.996 0.000) 6.002 4.590 ( 5.201 2.996 0.000) 6.002 4.660 ( -12.559 -3.947 0.000) 13.165 4.660 ( 12.559 -3.947 0.000) 13.165 5.012 ( -3.259 -2.250 0.000) 3.961 5.012 ( 3.259 -2.250 0.000) 3.961 5.012 ( -3.062 2.675 0.000) 4.066 5.012 ( 3.062 2.675 0.000) 4.066 5.415 ( -4.563 4.951 0.000) 6.733 5.415 ( 4.563 4.951 0.000) 6.733 5.821 ( -3.987 -3.141 0.000) 5.075 5.821 ( 3.987 -3.141 0.000) 5.075 7.420 ( -1.956 1.372 0.000) 2.389 7.420 ( 1.956 1.372 0.000) 2.389 7.867 ( -2.769 0.863 0.000) 2.900 7.867 ( 2.769 0.863 0.000) 2.900 8.135 ( -6.618 -0.970 0.000) 6.689 8.135 ( 6.618 -0.970 0.000) 6.689 8.267 ( -3.200 -2.367 0.000) 3.981 8.267 ( 3.200 -2.367 0.000) 3.981 9.117 ( -2.964 -1.024 0.000) 3.136 9.117 ( 2.964 -1.024 0.000) 3.136 9.519 ( -7.874 3.284 0.000) 8.532 9.519 ( 7.874 3.284 0.000) 8.532 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 16.262 16.262 0.000) 22.998 1.542 ( 15.636 15.636 0.000) 22.113 2.192 ( -1.680 -1.680 0.000) 2.376 2.297 ( 5.008 5.008 0.000) 7.082 2.354 ( 5.051 5.051 0.000) 7.143 2.488 ( 1.327 1.327 0.000) 1.877 2.493 ( 0.580 0.580 0.000) 0.821 2.608 ( 16.222 16.222 0.000) 22.942 2.686 ( -9.957 -9.957 0.000) 14.082 2.717 ( 2.222 2.222 0.000) 3.142 2.833 ( 2.282 2.282 0.000) 3.228 3.100 ( -0.841 -0.841 0.000) 1.190 3.139 ( 7.046 7.046 0.000) 9.964 3.198 ( -8.297 -8.297 0.000) 11.733 3.490 ( -1.349 -1.349 0.000) 1.907 3.515 ( 2.448 2.448 0.000) 3.462 3.611 ( -8.621 -8.621 0.000) 12.192 3.750 ( -0.774 -0.774 0.000) 1.094 4.029 ( -2.782 -2.782 0.000) 3.935 4.108 ( 1.266 1.266 0.000) 1.790 4.179 ( -3.573 -3.573 0.000) 5.053 4.217 ( 0.165 0.165 0.000) 0.233 4.277 ( 0.579 0.579 0.000) 0.819 4.383 ( -0.449 -0.449 0.000) 0.634 4.489 ( -3.943 -3.943 0.000) 5.577 4.527 ( 4.152 4.152 0.000) 5.871 4.655 ( -4.054 -4.054 0.000) 5.734 4.887 ( 5.280 5.280 0.000) 7.467 5.003 ( -8.436 -8.436 0.000) 11.930 5.028 ( 0.834 0.834 0.000) 1.179 5.067 ( 1.744 1.744 0.000) 2.466 5.119 ( -5.624 -5.624 0.000) 7.953 5.269 ( 6.779 6.779 0.000) 9.588 5.602 ( -5.534 -5.534 0.000) 7.826 5.679 ( 3.459 3.459 0.000) 4.892 5.982 ( -6.715 -6.715 0.000) 9.497 7.387 ( 0.735 0.735 0.000) 1.039 7.512 ( -0.017 -0.017 0.000) 0.024 7.759 ( 2.549 2.549 0.000) 3.604 7.796 ( 5.734 5.734 0.000) 8.108 7.915 ( 3.847 3.847 0.000) 5.441 8.256 ( -5.572 -5.572 0.000) 7.880 8.290 ( -3.470 -3.470 0.000) 4.908 8.387 ( -2.969 -2.969 0.000) 4.199 9.003 ( 1.666 1.666 0.000) 2.356 9.191 ( -2.119 -2.119 0.000) 2.997 9.327 ( 7.371 7.371 0.000) 10.424 9.751 ( -2.208 -2.208 0.000) 3.122 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 19.253 6.832 0.000) 20.429 1.828 ( 13.193 8.414 0.000) 15.648 2.141 ( -3.769 -1.436 0.000) 4.034 2.325 ( -2.129 5.282 0.000) 5.695 2.458 ( 4.924 5.365 0.000) 7.282 2.472 ( -2.849 0.129 0.000) 2.852 2.502 ( -7.544 -7.523 0.000) 10.654 2.517 ( 1.586 2.335 0.000) 2.823 2.748 ( 1.818 3.095 0.000) 3.589 2.884 ( 2.294 1.646 0.000) 2.823 2.916 ( 13.238 -0.950 0.000) 13.273 3.014 ( -7.543 -2.310 0.000) 7.888 3.069 ( -4.102 2.431 0.000) 4.768 3.278 ( -3.265 6.275 0.000) 7.074 3.408 ( 6.672 11.052 0.000) 12.910 3.582 ( 1.172 -7.730 0.000) 7.819 3.591 ( 4.972 -0.773 0.000) 5.032 3.744 ( -0.811 -3.702 0.000) 3.790 3.981 ( -1.586 -7.151 0.000) 7.325 4.074 ( -2.597 1.075 0.000) 2.811 4.115 ( -2.863 -2.217 0.000) 3.621 4.170 ( -6.682 1.431 0.000) 6.833 4.314 ( -1.087 -4.878 0.000) 4.997 4.372 ( 8.024 -3.265 0.000) 8.663 4.464 ( -0.904 4.191 0.000) 4.287 4.579 ( 2.032 4.065 0.000) 4.544 4.660 ( 0.993 -2.140 0.000) 2.359 4.782 ( -11.337 -7.916 0.000) 13.828 4.969 ( -5.341 -0.507 0.000) 5.365 5.009 ( 4.454 4.428 0.000) 6.280 5.018 ( -3.744 -3.767 0.000) 5.311 5.089 ( 0.337 2.372 0.000) 2.396 5.399 ( 5.943 4.066 0.000) 7.200 5.518 ( -2.496 -4.063 0.000) 4.768 5.730 ( 1.709 2.409 0.000) 2.954 5.860 ( -5.522 -4.127 0.000) 6.894 7.413 ( 1.899 1.710 0.000) 2.556 7.495 ( -1.647 1.519 0.000) 2.240 7.818 ( 3.755 2.013 0.000) 4.261 7.903 ( 3.658 4.002 0.000) 5.422 8.005 ( 5.268 0.649 0.000) 5.307 8.168 ( -2.260 -5.745 0.000) 6.173 8.210 ( -4.758 -2.766 0.000) 5.504 8.310 ( -5.006 -2.905 0.000) 5.788 9.045 ( 2.539 0.071 0.000) 2.540 9.146 ( -2.485 -1.650 0.000) 2.983 9.468 ( 6.979 5.953 0.000) 9.173 9.689 ( -4.171 0.948 0.000) 4.278 ======================= Grid point 22 (12/60) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -7.869 2.218 0.000) 8.176 2.033 ( 7.869 2.218 0.000) 8.176 2.134 ( -15.980 1.755 0.000) 16.076 2.134 ( 15.980 1.755 0.000) 16.076 2.440 ( -1.369 -0.001 0.000) 1.369 2.440 ( 1.369 -0.001 0.000) 1.369 2.523 ( -1.601 4.439 0.000) 4.719 2.523 ( 1.601 4.439 0.000) 4.719 2.825 ( -6.200 0.395 0.000) 6.213 2.825 ( 6.200 0.395 0.000) 6.213 2.991 ( -3.696 3.514 0.000) 5.100 2.991 ( 3.696 3.514 0.000) 5.100 3.123 ( -9.107 -4.055 0.000) 9.969 3.123 ( 9.107 -4.055 0.000) 9.969 3.573 ( -4.247 7.165 0.000) 8.329 3.573 ( 4.247 7.165 0.000) 8.329 3.690 ( -4.620 -2.861 0.000) 5.435 3.690 ( 4.620 -2.861 0.000) 5.435 4.017 ( -6.240 -7.697 0.000) 9.909 4.017 ( 6.240 -7.697 0.000) 9.909 4.066 ( -1.675 -0.928 0.000) 1.915 4.066 ( 1.675 -0.928 0.000) 1.915 4.385 ( -6.217 6.235 0.000) 8.805 4.385 ( 6.217 6.235 0.000) 8.805 4.561 ( -11.062 -5.972 0.000) 12.571 4.561 ( 11.062 -5.972 0.000) 12.571 4.630 ( -2.988 1.129 0.000) 3.194 4.630 ( 2.988 1.129 0.000) 3.194 4.949 ( -2.717 -4.147 0.000) 4.958 4.949 ( 2.717 -4.147 0.000) 4.958 5.073 ( -2.079 3.296 0.000) 3.897 5.073 ( 2.079 3.296 0.000) 3.897 5.480 ( -2.422 0.126 0.000) 2.425 5.480 ( 2.422 0.126 0.000) 2.425 5.774 ( -3.328 -0.447 0.000) 3.358 5.774 ( 3.328 -0.447 0.000) 3.358 7.455 ( -2.287 2.061 0.000) 3.078 7.455 ( 2.287 2.061 0.000) 3.078 7.895 ( -3.559 1.969 0.000) 4.068 7.895 ( 3.559 1.969 0.000) 4.068 8.110 ( -5.463 -1.502 0.000) 5.666 8.110 ( 5.463 -1.502 0.000) 5.666 8.205 ( -5.071 -3.784 0.000) 6.327 8.205 ( 5.071 -3.784 0.000) 6.327 9.096 ( -2.654 -1.001 0.000) 2.837 9.096 ( 2.654 -1.001 0.000) 2.837 9.592 ( -5.755 3.807 0.000) 6.901 9.592 ( 5.755 3.807 0.000) 6.901 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 8.793 8.793 0.000) 12.434 1.975 ( 6.279 6.279 0.000) 8.880 2.111 ( -1.759 -1.759 0.000) 2.488 2.290 ( -9.300 -9.300 0.000) 13.152 2.449 ( 5.580 5.580 0.000) 7.891 2.543 ( 2.568 2.568 0.000) 3.632 2.558 ( 4.332 4.332 0.000) 6.127 2.571 ( 3.039 3.039 0.000) 4.298 2.794 ( 1.726 1.726 0.000) 2.441 2.885 ( -2.179 -2.179 0.000) 3.081 2.912 ( 1.965 1.965 0.000) 2.780 3.003 ( 1.816 1.816 0.000) 2.568 3.091 ( -0.527 -0.527 0.000) 0.745 3.225 ( -9.679 -9.679 0.000) 13.688 3.516 ( 2.309 2.309 0.000) 3.266 3.600 ( 1.707 1.707 0.000) 2.414 3.689 ( -2.131 -2.131 0.000) 3.013 3.694 ( 14.184 14.184 0.000) 20.060 3.817 ( -8.534 -8.534 0.000) 12.068 4.068 ( -1.635 -1.635 0.000) 2.313 4.073 ( -1.685 -1.685 0.000) 2.383 4.121 ( -5.560 -5.560 0.000) 7.863 4.355 ( 2.086 2.086 0.000) 2.950 4.358 ( 7.561 7.561 0.000) 10.692 4.538 ( 2.841 2.841 0.000) 4.018 4.613 ( -9.151 -9.151 0.000) 12.941 4.620 ( -0.171 -0.171 0.000) 0.242 4.654 ( 1.252 1.252 0.000) 1.770 4.914 ( -4.688 -4.688 0.000) 6.630 4.933 ( -5.227 -5.227 0.000) 7.392 5.086 ( 3.270 3.270 0.000) 4.624 5.126 ( 1.176 1.176 0.000) 1.663 5.409 ( -1.354 -1.354 0.000) 1.915 5.466 ( -0.947 -0.947 0.000) 1.340 5.788 ( 2.071 2.071 0.000) 2.929 5.805 ( -1.043 -1.043 0.000) 1.475 7.453 ( 2.232 2.232 0.000) 3.156 7.510 ( -0.067 -0.067 0.000) 0.094 7.865 ( 3.087 3.087 0.000) 4.366 7.998 ( 4.211 4.211 0.000) 5.956 8.030 ( 2.055 2.055 0.000) 2.906 8.058 ( -4.108 -4.108 0.000) 5.809 8.149 ( -3.447 -3.447 0.000) 4.875 8.235 ( -4.737 -4.737 0.000) 6.699 9.056 ( 0.978 0.978 0.000) 1.382 9.112 ( -1.743 -1.743 0.000) 2.465 9.576 ( 4.952 4.952 0.000) 7.003 9.690 ( -0.850 -0.850 0.000) 1.203 ======================= Grid point 31 (14/60) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -3.256 1.087 0.000) 3.433 2.065 ( 3.256 1.087 0.000) 3.433 2.112 ( -9.095 -2.494 0.000) 9.431 2.112 ( 9.095 -2.494 0.000) 9.431 2.540 ( -2.997 8.310 0.000) 8.834 2.540 ( 2.997 8.310 0.000) 8.834 2.606 ( -0.385 3.659 0.000) 3.679 2.606 ( 0.385 3.659 0.000) 3.679 2.831 ( -2.566 0.271 0.000) 2.580 2.831 ( 2.566 0.271 0.000) 2.580 3.023 ( -9.225 -6.010 0.000) 11.011 3.023 ( 9.225 -6.010 0.000) 11.011 3.055 ( -2.790 2.572 0.000) 3.795 3.055 ( 2.790 2.572 0.000) 3.795 3.624 ( -8.014 -2.312 0.000) 8.341 3.624 ( 8.014 -2.312 0.000) 8.341 3.646 ( -2.540 -1.395 0.000) 2.898 3.646 ( 2.540 -1.395 0.000) 2.898 3.965 ( -10.766 2.965 0.000) 11.167 3.965 ( 10.766 2.965 0.000) 11.167 4.050 ( -0.287 -0.660 0.000) 0.720 4.050 ( 0.287 -0.660 0.000) 0.720 4.449 ( -7.193 -4.903 0.000) 8.706 4.449 ( 7.193 -4.903 0.000) 8.706 4.523 ( -6.553 7.066 0.000) 9.637 4.523 ( 6.553 7.066 0.000) 9.637 4.630 ( -2.120 -1.043 0.000) 2.363 4.630 ( 2.120 -1.043 0.000) 2.363 4.861 ( -1.271 -4.621 0.000) 4.793 4.861 ( 1.271 -4.621 0.000) 4.793 5.128 ( -1.017 2.140 0.000) 2.370 5.128 ( 1.017 2.140 0.000) 2.370 5.426 ( -2.475 -3.945 0.000) 4.657 5.426 ( 2.475 -3.945 0.000) 4.657 5.804 ( -0.351 2.329 0.000) 2.355 5.804 ( 0.351 2.329 0.000) 2.355 7.492 ( -1.667 1.572 0.000) 2.292 7.492 ( 1.667 1.572 0.000) 2.292 7.940 ( -4.667 2.552 0.000) 5.319 7.940 ( 4.667 2.552 0.000) 5.319 8.083 ( -3.239 -1.184 0.000) 3.448 8.083 ( 3.239 -1.184 0.000) 3.448 8.130 ( -5.946 -3.673 0.000) 6.989 8.130 ( 5.946 -3.673 0.000) 6.989 9.081 ( -1.508 -0.571 0.000) 1.613 9.081 ( 1.508 -0.571 0.000) 1.613 9.654 ( -2.981 2.329 0.000) 3.783 9.654 ( 2.981 2.329 0.000) 3.783 ======================= Grid point 44 (15/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.615 ( -0.000 -0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 7.508 ( 0.000 0.000 0.000) 0.000 7.508 ( 0.000 0.000 0.000) 0.000 7.974 ( -0.000 -0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 9.075 ( 0.000 0.000 0.000) 0.000 9.075 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 0.000 0.000 29.925) 29.925 0.646 ( 0.000 0.000 29.925) 29.925 0.906 ( -0.000 -0.000 42.144) 42.144 2.022 ( 0.000 0.000 1.753) 1.753 2.368 ( 0.000 0.000 0.429) 0.429 2.368 ( 0.000 0.000 0.429) 0.429 2.389 ( 0.000 0.000 -2.074) 2.074 2.596 ( 0.000 0.000 2.557) 2.557 2.596 ( 0.000 0.000 2.557) 2.557 3.085 ( 0.000 0.000 -9.833) 9.833 3.085 ( 0.000 0.000 -9.833) 9.833 3.152 ( 0.000 0.000 2.393) 2.393 3.409 ( 0.000 0.000 1.237) 1.237 3.484 ( 0.000 0.000 4.764) 4.764 3.579 ( 0.000 0.000 -0.306) 0.306 3.673 ( 0.000 0.000 -5.964) 5.964 3.673 ( 0.000 0.000 -5.964) 5.964 3.915 ( 0.000 0.000 3.212) 3.212 3.928 ( -0.000 -0.000 -2.024) 2.024 4.166 ( 0.000 0.000 5.454) 5.454 4.166 ( 0.000 0.000 5.454) 5.454 4.364 ( -0.000 -0.000 -0.492) 0.492 4.364 ( 0.000 0.000 -0.492) 0.492 4.371 ( 0.000 0.000 2.825) 2.825 4.545 ( 0.000 -0.000 5.799) 5.799 4.545 ( -0.000 0.000 5.799) 5.799 4.602 ( 0.000 0.000 -4.697) 4.697 4.621 ( 0.000 0.000 1.155) 1.155 4.892 ( 0.000 0.000 1.688) 1.688 4.928 ( 0.000 0.000 -3.745) 3.745 5.222 ( 0.000 0.000 1.098) 1.098 5.316 ( 0.000 0.000 -9.020) 9.020 5.367 ( 0.000 0.000 -1.537) 1.537 5.367 ( 0.000 0.000 -1.537) 1.537 5.415 ( 0.000 0.000 -1.512) 1.512 6.253 ( -0.000 -0.000 -12.334) 12.334 7.429 ( 0.000 0.000 -3.555) 3.555 7.429 ( 0.000 0.000 -3.555) 3.555 7.578 ( 0.000 0.000 2.890) 2.890 7.578 ( 0.000 0.000 2.890) 2.890 7.692 ( -0.000 -0.000 8.306) 8.306 8.518 ( 0.000 0.000 -2.737) 2.737 8.555 ( 0.000 0.000 4.633) 4.633 8.930 ( 0.000 -0.000 1.408) 1.408 8.930 ( -0.000 0.000 1.408) 1.408 9.232 ( 0.000 0.000 -2.723) 2.723 9.281 ( 0.000 0.000 -0.911) 0.911 9.281 ( 0.000 -0.000 -0.911) 0.911 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 15.055 0.000 16.280) 22.174 0.873 ( 19.977 0.000 21.187) 29.120 1.417 ( 35.960 0.000 30.587) 47.209 2.066 ( 4.406 0.000 1.371) 4.614 2.355 ( -2.584 0.000 -1.484) 2.980 2.386 ( 1.333 0.000 -0.343) 1.377 2.393 ( 1.612 0.000 0.727) 1.768 2.587 ( -1.066 0.000 1.570) 1.898 2.603 ( 0.660 0.000 2.567) 2.651 3.006 ( -6.565 0.000 -6.003) 8.896 3.028 ( -3.202 0.000 -9.273) 9.810 3.125 ( -17.145 0.000 17.752) 24.680 3.201 ( 2.001 0.000 2.746) 3.398 3.426 ( 1.587 0.000 1.322) 2.065 3.514 ( -6.135 0.000 -2.183) 6.512 3.612 ( -5.699 0.000 -3.940) 6.928 3.743 ( 4.436 0.000 -3.491) 5.645 3.884 ( -2.830 0.000 -2.108) 3.529 3.951 ( 4.407 0.000 0.525) 4.439 4.146 ( -3.030 0.000 2.367) 3.845 4.188 ( 1.845 0.000 5.002) 5.331 4.258 ( -10.281 0.000 -1.069) 10.337 4.298 ( -3.262 0.000 -0.500) 3.301 4.401 ( 2.262 0.000 0.517) 2.320 4.478 ( -1.748 0.000 6.836) 7.056 4.574 ( 5.864 0.000 4.355) 7.304 4.661 ( 2.249 0.000 -5.047) 5.525 4.792 ( 3.830 0.000 -1.499) 4.113 4.942 ( 1.669 0.000 -2.838) 3.293 4.964 ( 6.149 0.000 2.276) 6.557 5.152 ( -4.278 0.000 0.276) 4.287 5.264 ( -5.411 0.000 -7.108) 8.933 5.355 ( -3.680 0.000 -0.718) 3.750 5.407 ( 1.450 0.000 -1.144) 1.847 5.624 ( 12.903 0.000 -10.517) 16.646 6.182 ( -6.771 0.000 -11.001) 12.918 7.462 ( 1.794 0.000 -1.251) 2.187 7.468 ( 1.725 0.000 -3.349) 3.767 7.522 ( -1.796 0.000 1.107) 2.110 7.614 ( 4.144 0.000 0.618) 4.190 7.782 ( 6.729 0.000 6.808) 9.573 8.476 ( -4.050 0.000 -1.932) 4.488 8.526 ( -2.761 0.000 3.786) 4.686 8.697 ( -18.941 0.000 12.806) 22.863 8.957 ( 2.502 0.000 0.879) 2.652 8.986 ( 5.387 0.000 1.474) 5.585 9.271 ( -1.056 0.000 -0.852) 1.357 9.662 ( 7.893 0.000 -11.359) 13.833 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 25.416 0.000 0.032) 25.416 1.307 ( 23.274 0.000 12.209) 26.282 2.115 ( 31.096 0.000 19.075) 36.480 2.182 ( 8.058 0.000 0.766) 8.095 2.287 ( -4.337 0.000 -0.761) 4.403 2.412 ( 3.580 0.000 0.904) 3.692 2.419 ( 0.192 0.000 -0.484) 0.521 2.559 ( -1.138 0.000 1.176) 1.637 2.613 ( 0.238 0.000 1.608) 1.625 2.899 ( -3.649 0.000 -0.880) 3.754 2.940 ( -3.672 0.000 10.363) 10.994 2.987 ( -1.207 0.000 -8.243) 8.331 3.186 ( -4.088 0.000 3.001) 5.071 3.339 ( -10.879 0.000 1.170) 10.942 3.401 ( -5.543 0.000 3.240) 6.421 3.554 ( 1.888 0.000 0.688) 2.009 3.833 ( 4.168 0.000 -3.598) 5.507 3.856 ( -0.614 0.000 -6.112) 6.142 4.034 ( -10.873 0.000 -0.016) 10.873 4.050 ( 2.887 0.000 -2.799) 4.021 4.081 ( -0.758 0.000 -3.418) 3.501 4.227 ( 1.933 0.000 2.330) 3.028 4.234 ( -3.482 0.000 -0.281) 3.493 4.439 ( 0.925 0.000 -0.095) 0.930 4.466 ( 0.774 0.000 4.895) 4.956 4.651 ( -2.117 0.000 -5.539) 5.930 4.726 ( 7.758 0.000 1.189) 7.849 4.796 ( -2.946 0.000 -0.663) 3.020 4.973 ( 1.545 0.000 -2.413) 2.865 5.058 ( -0.272 0.000 5.002) 5.010 5.084 ( -12.895 0.000 -5.993) 14.220 5.134 ( 6.396 0.000 1.412) 6.550 5.278 ( -3.985 0.000 0.426) 4.007 5.439 ( 1.324 0.000 2.255) 2.615 5.767 ( 3.310 0.000 -6.778) 7.543 6.026 ( -8.446 0.000 -8.238) 11.798 7.433 ( -2.138 0.000 3.184) 3.836 7.472 ( -0.897 0.000 -0.683) 1.127 7.593 ( 6.238 0.000 -4.145) 7.490 7.722 ( 6.248 0.000 -1.356) 6.394 7.919 ( 7.245 0.000 5.649) 9.187 8.374 ( -6.101 0.000 -0.222) 6.105 8.458 ( -4.122 0.000 2.231) 4.687 8.462 ( -7.793 0.000 6.010) 9.841 9.014 ( 3.155 0.000 0.192) 3.161 9.116 ( 7.434 0.000 1.473) 7.578 9.244 ( -1.382 0.000 -1.088) 1.759 9.692 ( -2.626 0.000 -6.288) 6.814 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 21.802 0.000 -3.456) 22.075 1.730 ( 19.506 0.000 6.228) 20.476 2.176 ( -7.545 0.000 -0.445) 7.558 2.239 ( -3.093 0.000 1.578) 3.473 2.342 ( 3.449 0.000 1.635) 3.816 2.397 ( -1.457 0.000 -3.643) 3.923 2.562 ( 1.285 0.000 3.752) 3.966 2.624 ( 1.418 0.000 -2.056) 2.498 2.810 ( 8.159 0.000 6.149) 10.217 2.863 ( 9.625 0.000 4.117) 10.469 2.960 ( -2.254 0.000 -4.709) 5.220 2.961 ( 10.713 0.000 10.047) 14.687 3.042 ( -9.479 0.000 2.259) 9.744 3.179 ( -2.799 0.000 1.659) 3.253 3.311 ( -3.383 0.000 7.520) 8.246 3.583 ( -2.255 0.000 -4.970) 5.458 3.768 ( -5.402 0.000 0.824) 5.464 3.841 ( -3.242 0.000 -2.854) 4.320 3.976 ( 3.825 0.000 -2.739) 4.704 4.034 ( -0.415 0.000 0.635) 0.759 4.162 ( -3.629 0.000 -2.627) 4.480 4.197 ( 8.839 0.000 -9.103) 12.688 4.224 ( -4.383 0.000 -4.340) 6.169 4.427 ( -0.869 0.000 1.153) 1.444 4.504 ( 2.406 0.000 1.595) 2.887 4.590 ( -3.806 0.000 0.426) 3.830 4.703 ( -5.381 0.000 -0.069) 5.381 4.803 ( -10.992 0.000 -7.821) 13.491 4.876 ( 4.136 0.000 -1.324) 4.342 4.994 ( 0.051 0.000 -2.232) 2.233 5.061 ( 1.530 0.000 5.274) 5.492 5.196 ( -4.384 0.000 2.825) 5.215 5.281 ( 7.365 0.000 3.334) 8.084 5.447 ( -0.764 0.000 4.020) 4.092 5.794 ( 0.349 0.000 -4.334) 4.348 5.884 ( -5.830 0.000 -5.626) 8.102 7.410 ( -0.233 0.000 2.099) 2.112 7.447 ( -1.521 0.000 0.377) 1.568 7.720 ( 6.529 0.000 -3.695) 7.502 7.825 ( 3.438 0.000 -1.934) 3.944 8.058 ( 6.984 0.000 4.437) 8.275 8.268 ( -4.241 0.000 0.515) 4.272 8.340 ( -5.236 0.000 2.962) 6.016 8.372 ( -4.611 0.000 1.020) 4.723 9.074 ( 3.028 0.000 -0.035) 3.028 9.178 ( -1.803 0.000 0.850) 1.993 9.301 ( 7.912 0.000 -1.346) 8.026 9.601 ( -6.301 0.000 -3.566) 7.240 ======================= Grid point 85 (20/60) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -10.655 0.000 -4.265) 11.477 1.896 ( 10.655 0.000 -4.265) 11.477 2.108 ( -7.831 0.000 5.647) 9.654 2.108 ( 7.831 0.000 5.647) 9.654 2.383 ( -0.525 0.000 -2.721) 2.771 2.383 ( 0.525 0.000 -2.721) 2.771 2.609 ( -3.395 0.000 1.525) 3.722 2.609 ( 3.395 0.000 1.525) 3.722 2.843 ( -6.967 0.000 3.303) 7.711 2.843 ( 6.967 0.000 3.303) 7.711 2.938 ( -2.081 0.000 2.067) 2.933 2.938 ( 2.081 0.000 2.067) 2.933 3.229 ( -5.278 0.000 4.306) 6.812 3.229 ( 5.278 0.000 4.306) 6.812 3.385 ( -17.939 0.000 0.067) 17.939 3.385 ( 17.939 0.000 0.067) 17.939 3.768 ( -3.166 0.000 0.086) 3.167 3.768 ( 3.166 0.000 0.086) 3.167 4.072 ( -2.995 0.000 -0.885) 3.123 4.072 ( 2.995 0.000 -0.885) 3.123 4.081 ( -4.236 0.000 -3.785) 5.681 4.081 ( 4.236 0.000 -3.785) 5.681 4.386 ( -7.845 0.000 -6.366) 10.103 4.386 ( 7.845 0.000 -6.366) 10.103 4.519 ( -0.205 0.000 0.727) 0.756 4.519 ( 0.205 0.000 0.727) 0.756 4.659 ( -2.186 0.000 -2.782) 3.539 4.659 ( 2.186 0.000 -2.782) 3.539 4.963 ( -3.248 0.000 -1.786) 3.707 4.963 ( 3.248 0.000 -1.786) 3.707 5.115 ( -3.780 0.000 4.564) 5.927 5.115 ( 3.780 0.000 4.564) 5.927 5.398 ( -4.403 0.000 3.917) 5.893 5.398 ( 4.403 0.000 3.917) 5.893 5.810 ( -1.912 0.000 -4.033) 4.463 5.810 ( 1.912 0.000 -4.033) 4.463 7.420 ( -1.113 0.000 1.146) 1.598 7.420 ( 1.113 0.000 1.146) 1.598 7.824 ( -3.460 0.000 -2.896) 4.512 7.824 ( 3.460 0.000 -2.896) 4.512 8.184 ( -5.718 0.000 3.083) 6.496 8.184 ( 5.718 0.000 3.083) 6.496 8.299 ( -1.925 0.000 0.789) 2.081 8.299 ( 1.925 0.000 0.789) 2.081 9.130 ( -2.804 0.000 0.153) 2.809 9.130 ( 2.804 0.000 0.153) 2.809 9.461 ( -8.025 0.000 -2.020) 8.275 9.461 ( 8.025 0.000 -2.020) 8.275 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 16.033 16.033 7.778) 23.972 0.968 ( 13.540 13.540 18.372) 26.537 1.731 ( 26.407 26.407 24.847) 44.856 2.106 ( 3.932 3.932 1.062) 5.661 2.335 ( -1.955 -1.955 -1.056) 2.960 2.392 ( 0.753 0.753 -0.138) 1.074 2.422 ( 2.228 2.228 0.986) 3.301 2.553 ( -1.653 -1.653 2.425) 3.368 2.641 ( 1.842 1.842 1.273) 2.899 2.964 ( -3.341 -3.341 -9.103) 10.256 2.970 ( -5.640 -5.640 -5.783) 9.852 3.019 ( -6.662 -6.662 16.415) 18.926 3.206 ( 0.601 0.601 4.966) 5.038 3.443 ( 1.571 1.571 0.982) 2.429 3.497 ( -2.285 -2.285 -5.431) 6.319 3.574 ( -6.610 -6.610 0.138) 9.349 3.719 ( 0.445 0.445 -2.820) 2.889 3.889 ( -1.213 -1.213 -3.146) 3.584 3.902 ( -0.648 -0.648 -0.732) 1.173 4.140 ( -1.429 -1.429 3.787) 4.293 4.184 ( 0.472 0.472 0.704) 0.970 4.288 ( 0.009 0.009 -2.587) 2.587 4.340 ( -1.236 -1.236 1.624) 2.386 4.356 ( -0.655 -0.655 2.496) 2.662 4.479 ( -3.862 -3.862 -1.382) 5.634 4.544 ( 0.235 0.235 2.986) 3.004 4.650 ( 6.313 6.313 3.533) 9.601 4.889 ( 3.022 3.022 -5.611) 7.054 4.950 ( -1.076 -1.076 -2.898) 3.274 5.005 ( 3.544 3.544 1.023) 5.115 5.011 ( -6.301 -6.301 0.429) 8.922 5.262 ( -1.130 -1.130 -2.981) 3.382 5.320 ( -4.099 -4.099 -0.496) 5.818 5.507 ( 4.297 4.297 -1.745) 6.323 5.658 ( 3.831 3.831 -7.082) 8.917 6.132 ( -5.129 -5.129 -10.220) 12.533 7.448 ( -2.027 -2.027 2.529) 3.823 7.471 ( 1.457 1.457 -2.734) 3.424 7.572 ( 3.092 3.092 -4.877) 6.551 7.627 ( 2.867 2.867 2.151) 4.590 7.831 ( 4.351 4.351 6.194) 8.731 8.435 ( -4.045 -4.045 -0.917) 5.793 8.499 ( -2.945 -2.945 3.009) 5.138 8.581 ( -7.943 -7.943 10.083) 15.095 8.954 ( 1.176 1.176 1.144) 2.019 9.061 ( 5.850 5.850 0.756) 8.307 9.253 ( -1.375 -1.375 -0.823) 2.112 9.711 ( 2.142 2.142 -9.212) 9.697 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 21.801 12.027 -0.438) 24.902 1.342 ( 22.181 4.908 11.339) 25.390 2.188 ( 4.733 2.563 1.979) 5.735 2.249 ( 16.712 7.984 9.880) 20.992 2.297 ( -0.264 1.040 1.142) 1.567 2.416 ( 2.419 2.682 0.532) 3.651 2.467 ( 4.872 2.987 1.053) 5.811 2.544 ( 2.379 -0.015 3.058) 3.874 2.661 ( 0.458 3.656 0.479) 3.715 2.838 ( -6.142 -6.115 -1.916) 8.876 2.927 ( -0.176 -0.179 6.520) 6.524 2.963 ( 0.207 -1.708 -2.820) 3.303 3.191 ( -2.567 1.640 4.959) 5.820 3.352 ( -12.011 -0.475 1.443) 12.107 3.418 ( -4.436 1.354 0.076) 4.639 3.527 ( 3.490 -1.889 0.853) 4.059 3.747 ( 1.488 -4.469 -3.928) 6.133 3.807 ( -4.344 -9.119 -1.904) 10.279 3.981 ( 4.851 3.961 -5.641) 8.429 4.090 ( -2.695 -0.227 -0.227) 2.714 4.174 ( -3.438 -0.142 0.090) 3.442 4.218 ( -3.275 1.180 -0.884) 3.591 4.259 ( -4.830 3.291 -0.402) 5.858 4.399 ( 4.823 -2.603 1.814) 5.773 4.458 ( 0.729 0.357 0.295) 0.864 4.582 ( -0.219 -5.136 -0.633) 5.180 4.780 ( 5.061 3.373 -0.388) 6.094 4.784 ( -6.784 -3.359 -2.696) 8.035 4.943 ( 0.358 -6.101 -3.155) 6.878 5.005 ( 1.165 0.004 -2.661) 2.905 5.043 ( -2.470 -0.970 -1.020) 2.843 5.179 ( -5.629 1.961 1.598) 6.171 5.292 ( 2.336 2.857 3.642) 5.185 5.545 ( 0.662 7.339 0.784) 7.411 5.725 ( 2.210 -3.775 -3.216) 5.429 6.006 ( -7.080 -2.364 -7.187) 10.362 7.414 ( -1.166 -1.092 2.373) 2.861 7.489 ( -0.255 1.166 -0.630) 1.350 7.630 ( 4.155 3.380 -4.366) 6.910 7.732 ( 6.451 1.248 -0.596) 6.598 7.931 ( 5.770 1.202 5.107) 7.799 8.335 ( -5.683 -3.670 0.316) 6.772 8.412 ( -5.408 -3.364 2.705) 6.919 8.465 ( -4.741 -0.983 4.235) 6.433 8.998 ( 2.975 -0.451 0.671) 3.083 9.185 ( 5.383 5.237 0.681) 7.541 9.228 ( 0.115 -0.982 -1.176) 1.536 9.704 ( -2.718 0.623 -5.735) 6.377 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 19.663 6.911 -2.950) 21.049 1.763 ( 20.348 3.251 6.265) 21.537 2.152 ( -6.065 -1.037 -0.676) 6.190 2.279 ( -4.247 2.808 2.052) 5.490 2.364 ( 3.066 1.926 -0.493) 3.654 2.409 ( -1.147 1.807 -1.908) 2.868 2.549 ( 1.985 -0.977 3.750) 4.354 2.640 ( -2.236 -0.005 -2.232) 3.159 2.736 ( -0.062 -5.265 2.075) 5.660 2.849 ( 10.590 -1.271 0.507) 10.678 2.939 ( -0.073 -0.480 3.338) 3.373 3.024 ( 1.457 3.194 2.900) 4.553 3.112 ( -1.067 4.688 5.175) 7.064 3.189 ( 1.753 3.987 3.790) 5.773 3.337 ( -4.071 2.174 5.075) 6.860 3.576 ( -0.922 -0.524 -4.172) 4.305 3.705 ( -2.019 -5.824 0.177) 6.166 3.805 ( 1.414 -3.458 -2.621) 4.564 3.996 ( -0.668 1.463 -2.439) 2.922 4.071 ( -2.638 2.494 -0.069) 3.631 4.125 ( -0.090 -4.119 -4.854) 6.367 4.167 ( -1.462 -0.894 1.508) 2.283 4.232 ( 1.048 -0.116 -10.175) 10.229 4.441 ( -3.746 0.010 0.765) 3.823 4.499 ( 3.982 1.412 -0.134) 4.227 4.508 ( -3.346 -7.099 1.002) 7.912 4.674 ( -3.030 -1.463 -3.729) 5.023 4.835 ( -7.785 -0.844 -1.859) 8.048 4.925 ( 2.085 2.972 -0.565) 3.674 4.975 ( 1.367 -3.579 -0.040) 3.831 5.019 ( -0.141 1.128 -2.040) 2.335 5.102 ( -3.540 -4.827 1.127) 6.090 5.384 ( 5.953 7.091 5.570) 10.805 5.540 ( -1.341 6.831 4.129) 8.094 5.752 ( 1.218 -3.606 -1.987) 4.293 5.880 ( -5.664 -0.881 -4.129) 7.064 7.408 ( 0.552 0.194 1.567) 1.673 7.466 ( -1.753 1.668 0.505) 2.472 7.730 ( 5.726 1.034 -4.016) 7.070 7.836 ( 3.261 1.212 -1.799) 3.917 8.047 ( 6.084 -1.129 3.362) 7.042 8.241 ( -3.496 -2.509 0.880) 4.392 8.310 ( -4.713 -2.599 2.045) 5.758 8.372 ( -4.901 -0.461 2.413) 5.482 9.058 ( 3.169 -1.010 0.235) 3.334 9.171 ( -2.509 -1.050 0.059) 2.720 9.348 ( 7.797 4.467 -1.171) 9.062 9.620 ( -5.620 1.647 -3.542) 6.844 ======================= Grid point 94 (24/60) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -11.334 4.239 -3.249) 12.529 1.942 ( 11.334 4.239 -3.249) 12.529 2.124 ( -11.370 1.710 4.562) 12.370 2.124 ( 11.370 1.710 4.562) 12.370 2.393 ( -1.170 0.468 -3.289) 3.522 2.393 ( 1.170 0.468 -3.289) 3.522 2.579 ( -1.939 -2.383 3.517) 4.670 2.579 ( 1.939 -2.383 3.517) 4.670 2.832 ( -8.768 -0.305 1.596) 8.917 2.832 ( 8.768 -0.305 1.596) 8.917 2.941 ( -2.046 0.286 1.525) 2.568 2.941 ( 2.046 0.286 1.525) 2.568 3.217 ( -6.466 -1.478 2.153) 6.974 3.217 ( 6.466 -1.478 2.153) 6.974 3.438 ( -12.581 5.221 1.050) 13.662 3.438 ( 12.581 5.221 1.050) 13.662 3.760 ( -5.264 -1.151 1.316) 5.547 3.760 ( 5.264 -1.151 1.316) 5.547 4.042 ( -4.761 -2.093 -2.898) 5.953 4.042 ( 4.761 -2.093 -2.898) 5.953 4.104 ( -5.484 -0.303 -4.254) 6.947 4.104 ( 5.484 -0.303 -4.254) 6.947 4.311 ( -6.457 -3.544 -2.865) 7.903 4.311 ( 6.457 -3.544 -2.865) 7.903 4.538 ( -1.532 0.243 -1.855) 2.418 4.538 ( 1.532 0.243 -1.855) 2.418 4.669 ( -4.587 0.326 0.223) 4.604 4.669 ( 4.587 0.326 0.223) 4.604 4.988 ( -2.356 2.026 -2.098) 3.750 4.988 ( 2.356 2.026 -2.098) 3.750 5.033 ( -3.279 -5.626 0.961) 6.583 5.033 ( 3.279 -5.626 0.961) 6.583 5.487 ( -4.212 6.848 5.420) 9.696 5.487 ( 4.212 6.848 5.420) 9.696 5.792 ( -3.303 -1.678 -2.264) 4.342 5.792 ( 3.303 -1.678 -2.264) 4.342 7.431 ( -1.673 1.194 0.981) 2.278 7.431 ( 1.673 1.194 0.981) 2.278 7.829 ( -3.661 0.457 -3.138) 4.844 7.829 ( 3.661 0.457 -3.138) 4.844 8.162 ( -5.575 -2.046 1.865) 6.224 8.162 ( 5.575 -2.046 1.865) 6.224 8.288 ( -2.928 -1.115 2.077) 3.759 8.288 ( 2.928 -1.115 2.077) 3.759 9.118 ( -2.934 -1.104 0.070) 3.135 9.118 ( 2.934 -1.104 0.070) 3.135 9.495 ( -7.202 3.166 -2.141) 8.154 9.495 ( 7.202 3.166 -2.141) 8.154 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 16.291 16.291 -1.728) 23.103 1.523 ( 13.928 13.928 8.502) 21.454 2.209 ( -0.830 -0.830 1.428) 1.849 2.329 ( 0.761 0.761 2.439) 2.666 2.342 ( 4.143 4.143 -0.913) 5.929 2.496 ( 0.895 0.895 0.539) 1.376 2.512 ( 1.995 1.995 1.388) 3.144 2.608 ( 7.323 7.323 -1.584) 10.477 2.686 ( -7.790 -7.790 -0.008) 11.016 2.724 ( 1.982 1.982 0.435) 2.837 2.932 ( 0.077 0.077 7.254) 7.255 3.023 ( 8.105 8.105 0.611) 11.479 3.233 ( -0.502 -0.502 5.170) 5.219 3.292 ( -2.282 -2.282 6.512) 7.268 3.424 ( -0.674 -0.674 -5.425) 5.509 3.530 ( 2.333 2.333 0.997) 3.446 3.606 ( -9.168 -9.168 -0.519) 12.976 3.709 ( -0.478 -0.478 -3.266) 3.335 4.049 ( -3.477 -3.477 1.300) 5.085 4.065 ( 2.524 2.524 -4.534) 5.771 4.160 ( 1.706 1.706 -5.674) 6.166 4.189 ( -4.853 -4.853 1.426) 7.010 4.254 ( -2.789 -2.789 -0.879) 4.040 4.417 ( 0.273 0.273 2.542) 2.571 4.485 ( -5.184 -5.184 -0.202) 7.334 4.495 ( 4.034 4.034 -2.769) 6.341 4.654 ( -4.146 -4.146 -0.151) 5.865 4.788 ( -5.442 -5.442 -10.762) 13.230 4.909 ( 4.168 4.168 -0.713) 5.938 5.025 ( 0.871 0.871 -3.548) 3.756 5.040 ( -1.048 -1.048 -0.332) 1.519 5.152 ( -3.859 -3.859 2.800) 6.134 5.394 ( 6.482 6.482 7.125) 11.610 5.647 ( -2.567 -2.567 3.458) 5.014 5.663 ( 3.678 3.678 -1.526) 5.421 5.936 ( -4.551 -4.551 -3.546) 7.348 7.404 ( 0.243 0.243 1.565) 1.602 7.508 ( 0.535 0.535 -0.311) 0.818 7.693 ( 2.822 2.822 -4.858) 6.287 7.792 ( 5.107 5.107 -0.336) 7.230 7.963 ( 2.017 2.017 3.139) 4.242 8.250 ( -4.519 -4.519 1.196) 6.501 8.336 ( -4.404 -4.404 1.864) 6.501 8.424 ( -3.208 -3.208 3.511) 5.736 9.009 ( 1.502 1.502 0.580) 2.202 9.184 ( -2.043 -2.043 -0.598) 2.950 9.320 ( 6.934 6.934 -0.667) 9.828 9.698 ( -1.377 -1.377 -4.532) 4.932 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 14.142 9.282 -0.276) 16.918 1.851 ( 17.444 5.928 3.672) 18.786 2.157 ( -4.393 1.066 1.144) 4.663 2.324 ( -1.522 1.814 0.472) 2.415 2.409 ( -0.265 2.025 -2.821) 3.482 2.446 ( -4.928 -0.507 -1.824) 5.279 2.552 ( 0.966 0.857 2.181) 2.534 2.561 ( -1.035 -1.239 3.220) 3.602 2.731 ( 4.369 1.671 -3.949) 6.122 2.809 ( 6.801 -2.004 -1.350) 7.217 2.938 ( 0.134 0.382 4.359) 4.378 3.060 ( -7.736 -0.027 0.884) 7.787 3.151 ( -0.761 2.010 5.145) 5.576 3.320 ( -5.457 2.067 3.051) 6.585 3.438 ( 6.403 11.023 2.155) 12.929 3.532 ( 2.770 -5.633 -2.575) 6.784 3.605 ( 5.224 -1.399 0.757) 5.461 3.731 ( 2.183 -3.458 -1.907) 4.512 3.977 ( -3.190 -4.987 -0.431) 5.935 4.057 ( -1.994 -1.949 -2.788) 3.943 4.080 ( -4.356 -1.937 -1.525) 5.005 4.139 ( -9.226 -1.936 -3.738) 10.141 4.266 ( 5.444 4.876 -5.596) 9.205 4.330 ( -1.825 -9.069 -1.361) 9.350 4.481 ( 0.884 3.020 0.657) 3.215 4.554 ( 1.221 2.505 -1.825) 3.331 4.648 ( -0.121 -1.047 -2.474) 2.689 4.684 ( -2.837 -9.741 -3.202) 10.639 4.976 ( -3.142 1.688 -0.595) 3.616 4.984 ( 0.523 0.561 -1.795) 1.952 5.022 ( -1.698 -1.816 -0.516) 2.540 5.073 ( -2.075 2.782 0.148) 3.474 5.517 ( 5.746 5.967 7.588) 11.234 5.614 ( -0.530 -1.481 7.392) 7.558 5.719 ( 1.896 2.703 -0.949) 3.436 5.843 ( -4.768 -2.721 -0.820) 5.551 7.424 ( 1.687 1.456 0.985) 2.436 7.501 ( -1.336 1.658 0.546) 2.198 7.757 ( 4.077 1.588 -4.644) 6.380 7.880 ( 1.838 3.490 -2.002) 4.423 8.012 ( 3.756 -2.571 -0.064) 4.552 8.186 ( -1.842 -2.732 2.472) 4.119 8.250 ( -3.818 -3.402 2.191) 5.563 8.345 ( -4.710 -2.388 3.425) 6.294 9.048 ( 2.352 0.007 0.259) 2.366 9.142 ( -2.316 -1.705 -0.345) 2.897 9.451 ( 6.483 5.677 -1.497) 8.747 9.650 ( -3.516 1.138 -3.358) 4.994 ======================= Grid point 103 (27/60) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -8.724 3.080 -0.453) 9.263 2.023 ( 8.724 3.080 -0.453) 9.263 2.173 ( -13.707 2.344 2.702) 14.166 2.173 ( 13.707 2.344 2.702) 14.166 2.383 ( -1.365 0.152 -3.617) 3.869 2.383 ( 1.365 0.152 -3.617) 3.869 2.574 ( -0.886 2.348 3.158) 4.034 2.574 ( 0.886 2.348 3.158) 4.034 2.845 ( -6.859 1.386 1.043) 7.075 2.845 ( 6.859 1.386 1.043) 7.075 2.940 ( -2.516 -0.905 -1.065) 2.878 2.940 ( 2.516 -0.905 -1.065) 2.878 3.188 ( -5.284 -0.897 2.651) 5.979 3.188 ( 5.284 -0.897 2.651) 5.979 3.545 ( -3.293 4.202 -1.155) 5.462 3.545 ( 3.293 4.202 -1.155) 5.462 3.728 ( -4.669 -1.468 2.308) 5.411 3.728 ( 4.669 -1.468 2.308) 5.411 3.969 ( -3.859 -5.498 -3.488) 7.569 3.969 ( 3.859 -5.498 -3.488) 7.569 4.044 ( -0.857 -3.422 -3.572) 5.021 4.044 ( 0.857 -3.422 -3.572) 5.021 4.325 ( -2.735 1.818 -5.934) 6.782 4.325 ( 2.735 1.818 -5.934) 6.782 4.522 ( -3.968 -0.700 0.152) 4.032 4.522 ( 3.968 -0.700 0.152) 4.032 4.653 ( -2.296 -1.388 1.360) 3.007 4.653 ( 2.296 -1.388 1.360) 3.007 4.941 ( -1.697 -2.839 -0.654) 3.372 4.941 ( 1.697 -2.839 -0.654) 3.372 5.047 ( -1.644 3.059 -2.012) 4.013 5.047 ( 1.644 3.059 -2.012) 4.013 5.597 ( -2.165 2.926 8.429) 9.181 5.597 ( 2.165 2.926 8.429) 9.181 5.762 ( -3.236 -0.281 -0.549) 3.294 5.762 ( 3.236 -0.281 -0.549) 3.294 7.464 ( -2.220 2.059 0.797) 3.131 7.464 ( 2.220 2.059 0.797) 3.131 7.842 ( -4.247 0.917 -3.961) 5.879 7.842 ( 4.247 0.917 -3.961) 5.879 8.114 ( -5.653 -2.710 -0.253) 6.274 8.114 ( 5.653 -2.710 -0.253) 6.274 8.256 ( -3.808 -2.097 4.346) 6.147 8.256 ( 3.808 -2.097 4.346) 6.147 9.095 ( -2.481 -1.047 -0.050) 2.693 9.095 ( 2.481 -1.047 -0.050) 2.693 9.565 ( -5.219 3.694 -2.374) 6.820 9.565 ( 5.219 3.694 -2.374) 6.820 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 6.764 6.764 1.275) 9.651 1.992 ( 7.314 7.314 1.440) 10.444 2.155 ( -1.556 -1.556 3.299) 3.965 2.295 ( -8.419 -8.419 0.500) 11.916 2.383 ( 4.503 4.503 -4.715) 7.924 2.510 ( 3.966 3.966 -1.592) 5.830 2.605 ( 3.102 3.102 2.984) 5.305 2.610 ( 2.863 2.863 2.370) 4.692 2.729 ( 1.350 1.350 -10.208) 10.385 2.826 ( 2.644 2.644 2.762) 4.649 2.935 ( -1.361 -1.361 3.481) 3.978 3.023 ( -3.955 -3.955 0.097) 5.595 3.190 ( 1.057 1.057 5.754) 5.944 3.259 ( -6.327 -6.327 2.191) 9.212 3.464 ( 2.301 2.301 -3.941) 5.111 3.598 ( 0.361 0.361 -0.902) 1.037 3.693 ( -0.258 -0.258 -0.123) 0.385 3.698 ( 10.854 10.854 0.660) 15.364 3.837 ( -7.141 -7.141 1.391) 10.195 4.010 ( -4.178 -4.178 -3.890) 7.074 4.021 ( -2.356 -2.356 -4.550) 5.640 4.118 ( -6.025 -6.025 -0.264) 8.525 4.178 ( -0.183 -0.183 -10.473) 10.476 4.362 ( 0.556 0.556 -11.074) 11.102 4.517 ( -0.050 -0.050 2.796) 2.797 4.546 ( 2.494 2.494 0.206) 3.534 4.611 ( -0.347 -0.347 -0.783) 0.924 4.653 ( 1.369 1.369 -0.953) 2.158 4.931 ( -3.192 -3.192 -0.481) 4.539 4.957 ( -3.186 -3.186 2.196) 5.013 5.061 ( 2.825 2.825 -1.842) 4.399 5.111 ( 0.700 0.700 0.221) 1.014 5.557 ( -0.605 -0.605 10.589) 10.623 5.607 ( 0.846 0.846 10.891) 10.956 5.783 ( 2.365 2.365 -0.614) 3.401 5.798 ( -1.073 -1.073 -0.157) 1.526 7.462 ( 2.295 2.295 0.835) 3.352 7.520 ( 0.159 0.159 0.966) 0.992 7.795 ( 2.547 2.547 -5.263) 6.378 7.937 ( -2.809 -2.809 -4.255) 5.820 7.975 ( 3.837 3.837 -2.033) 5.795 8.141 ( -2.530 -2.530 0.998) 3.715 8.195 ( -1.387 -1.387 5.174) 5.533 8.283 ( -3.783 -3.783 4.494) 6.987 9.057 ( 0.882 0.882 0.115) 1.253 9.109 ( -1.642 -1.642 -0.272) 2.337 9.553 ( 4.646 4.646 -2.032) 6.877 9.656 ( -0.591 -0.591 -2.993) 3.108 ======================= Grid point 112 (29/60) ======================= q-point: (-0.50 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( -3.226 1.288 0.382) 3.495 2.059 ( 3.226 1.288 0.382) 3.495 2.153 ( -4.827 -3.393 2.685) 6.483 2.153 ( 4.827 -3.393 2.685) 6.483 2.488 ( -5.167 9.349 -4.129) 11.452 2.488 ( 5.167 9.349 -4.129) 11.452 2.637 ( -0.436 3.349 1.706) 3.783 2.637 ( 0.436 3.349 1.706) 3.783 2.857 ( -6.091 -2.290 -2.062) 6.826 2.857 ( 6.091 -2.290 -2.062) 6.826 2.898 ( -2.529 -1.801 0.413) 3.132 2.898 ( 2.529 -1.801 0.413) 3.132 3.196 ( -0.766 1.346 5.474) 5.689 3.196 ( 0.766 1.346 5.474) 5.689 3.555 ( -5.185 -2.216 -3.321) 6.544 3.555 ( 5.185 -2.216 -3.321) 6.544 3.713 ( -2.347 -0.804 2.884) 3.805 3.713 ( 2.347 -0.804 2.884) 3.805 3.910 ( -7.874 -0.129 -4.415) 9.028 3.910 ( 7.874 -0.129 -4.415) 9.028 3.998 ( -1.613 -0.761 -4.466) 4.809 3.998 ( 1.613 -0.761 -4.466) 4.809 4.269 ( -6.506 -6.136 -11.705) 14.731 4.269 ( 6.506 -6.136 -11.705) 14.731 4.571 ( -1.065 4.054 1.428) 4.428 4.571 ( 1.065 4.054 1.428) 4.428 4.639 ( -3.375 0.234 1.049) 3.542 4.639 ( 3.375 0.234 1.049) 3.542 4.901 ( -1.004 -1.587 2.812) 3.381 4.901 ( 1.004 -1.587 2.812) 3.381 5.102 ( -1.382 2.376 -1.424) 3.095 5.102 ( 1.382 2.376 -1.424) 3.095 5.580 ( -2.461 -2.972 11.948) 12.556 5.580 ( 2.461 -2.972 11.948) 12.556 5.801 ( -0.380 2.833 -0.434) 2.891 5.801 ( 0.380 2.833 -0.434) 2.891 7.504 ( -1.763 1.815 1.055) 2.742 7.504 ( 1.763 1.815 1.055) 2.742 7.859 ( -4.027 0.649 -5.316) 6.701 7.859 ( 4.027 0.649 -5.316) 6.701 8.070 ( -4.654 -1.593 -1.922) 5.281 8.070 ( 4.654 -1.593 -1.922) 5.281 8.214 ( -2.845 -1.997 6.247) 7.149 8.214 ( 2.845 -1.997 6.247) 7.149 9.080 ( -1.388 -0.558 -0.070) 1.497 9.080 ( 1.388 -0.558 -0.070) 1.497 9.625 ( -2.697 2.274 -2.539) 4.347 9.625 ( 2.697 2.274 -2.539) 4.347 ======================= Grid point 125 (30/60) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -0.000 -0.000 0.533) 0.533 2.090 ( 0.000 0.000 0.533) 0.533 2.094 ( -0.000 -0.000 1.898) 1.898 2.094 ( 0.000 0.000 1.898) 1.898 2.622 ( 0.000 0.000 -1.058) 1.058 2.622 ( 0.000 0.000 -1.058) 1.058 2.697 ( 0.000 0.000 2.856) 2.856 2.697 ( 0.000 0.000 2.856) 2.856 2.760 ( -0.000 -0.000 -10.969) 10.969 2.760 ( 0.000 0.000 -10.969) 10.969 2.896 ( 0.000 0.000 5.185) 5.185 2.896 ( 0.000 0.000 5.185) 5.185 3.213 ( 0.000 0.000 6.723) 6.723 3.213 ( 0.000 0.000 6.723) 6.723 3.524 ( 0.000 0.000 -3.272) 3.272 3.524 ( 0.000 0.000 -3.272) 3.272 3.704 ( 0.000 0.000 4.165) 4.165 3.704 ( 0.000 0.000 4.165) 4.165 3.903 ( -0.000 -0.000 -9.815) 9.815 3.903 ( -0.000 -0.000 -9.815) 9.815 4.019 ( 0.000 0.000 -1.555) 1.555 4.019 ( 0.000 0.000 -1.555) 1.555 4.185 ( 0.000 0.000 -14.219) 14.219 4.185 ( 0.000 0.000 -14.219) 14.219 4.603 ( 0.000 0.000 -1.038) 1.038 4.603 ( 0.000 0.000 -1.038) 1.038 4.660 ( -0.000 -0.000 1.807) 1.807 4.660 ( 0.000 0.000 1.807) 1.807 4.882 ( 0.000 0.000 5.301) 5.301 4.882 ( 0.000 0.000 5.301) 5.301 5.128 ( 0.000 0.000 -0.701) 0.701 5.128 ( 0.000 0.000 -0.701) 0.701 5.543 ( 0.000 0.000 12.811) 12.811 5.543 ( 0.000 0.000 12.811) 12.811 5.831 ( 0.000 0.000 -0.087) 0.087 5.831 ( 0.000 0.000 -0.087) 0.087 7.523 ( 0.000 0.000 1.363) 1.363 7.523 ( 0.000 0.000 1.363) 1.363 7.865 ( -0.000 -0.000 -6.133) 6.133 7.865 ( 0.000 0.000 -6.133) 6.133 8.055 ( 0.000 0.000 -2.750) 2.750 8.055 ( 0.000 0.000 -2.750) 2.750 8.192 ( 0.000 0.000 7.231) 7.231 8.192 ( 0.000 0.000 7.231) 7.231 9.074 ( 0.000 0.000 -0.052) 0.052 9.074 ( 0.000 0.000 -0.052) 0.052 9.648 ( 0.000 0.000 -2.593) 2.593 9.648 ( 0.000 0.000 -2.593) 2.593 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 0.000 27.458) 27.458 1.257 ( 0.000 0.000 27.458) 27.458 1.770 ( 0.000 0.000 38.769) 38.769 2.075 ( 0.000 0.000 3.194) 3.194 2.328 ( 0.000 0.000 -3.587) 3.587 2.376 ( -0.000 0.000 -0.037) 0.037 2.376 ( 0.000 0.000 -0.037) 0.037 2.659 ( 0.000 0.000 2.691) 2.691 2.659 ( -0.000 0.000 2.691) 2.691 2.810 ( 0.000 -0.000 -14.993) 14.993 2.810 ( -0.000 -0.000 -14.993) 14.993 3.183 ( 0.000 0.000 -1.139) 1.139 3.445 ( -0.000 -0.000 2.130) 2.130 3.546 ( 0.000 0.000 -5.405) 5.405 3.546 ( -0.000 -0.000 -5.405) 5.405 3.567 ( -0.000 -0.000 -0.920) 0.920 3.628 ( 0.000 0.000 8.566) 8.566 3.879 ( 0.000 0.000 -1.908) 1.908 3.978 ( -0.000 -0.000 1.785) 1.785 4.279 ( 0.000 0.000 4.629) 4.629 4.279 ( 0.000 0.000 4.629) 4.629 4.365 ( 0.000 -0.000 0.431) 0.431 4.365 ( 0.000 0.000 0.431) 0.431 4.440 ( -0.000 -0.000 -10.787) 10.787 4.455 ( 0.000 0.000 4.892) 4.892 4.659 ( -0.000 -0.000 2.516) 2.516 4.675 ( 0.000 -0.000 5.866) 5.866 4.675 ( -0.000 0.000 5.866) 5.866 4.826 ( -0.000 -0.000 -5.541) 5.541 4.979 ( 0.000 0.000 7.142) 7.142 5.081 ( -0.000 -0.000 -11.738) 11.738 5.248 ( 0.000 0.000 1.292) 1.292 5.323 ( 0.000 0.000 -2.413) 2.413 5.323 ( 0.000 0.000 -2.413) 2.413 5.372 ( -0.000 -0.000 -2.364) 2.364 5.928 ( 0.000 0.000 -17.323) 17.323 7.363 ( 0.000 0.000 -2.554) 2.554 7.363 ( -0.000 -0.000 -2.554) 2.554 7.627 ( 0.000 0.000 1.758) 1.758 7.627 ( -0.000 -0.000 1.758) 1.758 7.898 ( 0.000 0.000 10.368) 10.368 8.432 ( 0.000 0.000 -5.313) 5.313 8.686 ( 0.000 0.000 7.363) 7.363 8.968 ( -0.000 0.000 2.052) 2.052 8.968 ( 0.000 0.000 2.052) 2.052 9.147 ( 0.000 0.000 -5.209) 5.209 9.255 ( 0.000 0.000 -1.440) 1.440 9.255 ( 0.000 -0.000 -1.440) 1.440 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -2.898 0.000 26.792) 26.948 1.368 ( 10.641 0.000 23.889) 26.151 2.082 ( 23.216 0.000 28.587) 36.826 2.110 ( 4.907 0.000 4.580) 6.712 2.308 ( -1.801 0.000 -2.889) 3.404 2.388 ( 1.080 0.000 -0.070) 1.082 2.409 ( 2.614 0.000 0.605) 2.683 2.607 ( -5.427 0.000 -2.405) 5.936 2.666 ( -0.093 0.000 2.931) 2.932 2.781 ( -0.316 0.000 -10.794) 10.798 2.802 ( 0.335 0.000 -11.738) 11.743 3.260 ( 5.196 0.000 0.951) 5.282 3.419 ( -10.912 0.000 6.384) 12.642 3.455 ( -7.908 0.000 0.981) 7.968 3.463 ( 2.218 0.000 1.179) 2.512 3.500 ( -4.372 0.000 -4.446) 6.236 3.692 ( 4.524 0.000 -0.381) 4.540 3.850 ( -2.894 0.000 -1.334) 3.186 3.971 ( -0.317 0.000 0.433) 0.537 4.204 ( -7.655 0.000 2.491) 8.050 4.230 ( -10.408 0.000 -1.361) 10.496 4.280 ( -0.820 0.000 2.842) 2.958 4.290 ( -3.484 0.000 0.087) 3.485 4.430 ( -1.779 0.000 -3.735) 4.137 4.489 ( 2.240 0.000 -3.663) 4.293 4.619 ( -3.189 0.000 5.915) 6.720 4.687 ( 2.295 0.000 4.454) 5.010 4.780 ( 4.985 0.000 0.541) 5.014 4.855 ( 2.408 0.000 -4.451) 5.061 5.063 ( 7.293 0.000 6.635) 9.860 5.099 ( -0.850 0.000 -7.733) 7.779 5.169 ( -3.422 0.000 1.548) 3.756 5.336 ( -3.142 0.000 -1.244) 3.379 5.358 ( 3.858 0.000 -2.814) 4.775 5.471 ( 9.583 0.000 -4.993) 10.806 5.891 ( -3.532 0.000 -15.451) 15.849 7.400 ( 3.095 0.000 -2.703) 4.109 7.404 ( 4.046 0.000 -2.754) 4.895 7.582 ( -3.757 0.000 2.933) 4.766 7.639 ( 1.466 0.000 1.030) 1.792 7.951 ( 4.640 0.000 8.677) 9.839 8.411 ( -2.158 0.000 -4.289) 4.802 8.631 ( -4.967 0.000 5.730) 7.583 8.848 ( -16.798 0.000 2.539) 16.989 8.985 ( 1.506 0.000 1.742) 2.303 9.025 ( 5.092 0.000 1.919) 5.441 9.251 ( -0.524 0.000 -0.776) 0.937 9.464 ( 8.463 0.000 -7.548) 11.340 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 11.855 0.000 14.489) 18.721 1.625 ( 14.707 0.000 16.261) 21.925 2.193 ( 5.032 0.000 1.138) 5.159 2.254 ( -3.977 0.000 -2.604) 4.754 2.396 ( 0.341 0.000 2.019) 2.048 2.404 ( -4.327 0.000 -1.193) 4.488 2.549 ( 12.662 0.000 6.591) 14.275 2.553 ( 2.164 0.000 -3.221) 3.880 2.654 ( 6.966 0.000 7.798) 10.457 2.816 ( 3.404 0.000 -5.511) 6.478 2.884 ( 8.350 0.000 2.300) 8.661 3.195 ( -8.576 0.000 11.786) 14.576 3.276 ( -5.048 0.000 4.417) 6.708 3.353 ( -5.700 0.000 -0.402) 5.714 3.415 ( -2.754 0.000 -2.603) 3.790 3.549 ( 5.368 0.000 -0.873) 5.439 3.729 ( -0.192 0.000 -3.887) 3.891 3.768 ( -5.433 0.000 -1.408) 5.612 3.970 ( -0.519 0.000 -3.605) 3.642 4.024 ( -9.009 0.000 -0.945) 9.058 4.076 ( -3.289 0.000 0.733) 3.370 4.224 ( -4.942 0.000 -4.229) 6.504 4.228 ( -3.245 0.000 0.129) 3.247 4.415 ( 0.476 0.000 -3.536) 3.568 4.530 ( 2.074 0.000 -2.281) 3.083 4.567 ( -1.903 0.000 4.209) 4.619 4.757 ( 4.203 0.000 1.637) 4.511 4.786 ( -3.752 0.000 0.106) 3.753 4.904 ( 2.268 0.000 -3.686) 4.327 4.984 ( -10.605 0.000 -3.673) 11.223 5.130 ( 0.344 0.000 2.285) 2.311 5.231 ( 8.232 0.000 6.699) 10.614 5.278 ( -2.594 0.000 0.011) 2.594 5.454 ( 4.809 0.000 -1.101) 4.933 5.622 ( 5.521 0.000 -6.236) 8.329 5.811 ( -4.264 0.000 -11.047) 11.841 7.448 ( 1.353 0.000 -1.267) 1.853 7.506 ( 2.434 0.000 -2.324) 3.365 7.513 ( 0.860 0.000 2.727) 2.860 7.694 ( 4.101 0.000 -1.453) 4.351 8.053 ( 5.555 0.000 6.570) 8.604 8.353 ( -3.639 0.000 -1.803) 4.061 8.519 ( -6.273 0.000 3.217) 7.050 8.573 ( -11.413 0.000 3.651) 11.983 9.025 ( 2.483 0.000 0.947) 2.658 9.141 ( 6.382 0.000 -0.162) 6.384 9.234 ( -1.113 0.000 1.120) 1.579 9.546 ( 0.568 0.000 -6.929) 6.952 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 16.123 0.000 2.782) 16.361 1.868 ( 7.303 0.000 4.539) 8.599 2.180 ( -1.385 0.000 1.906) 2.356 2.259 ( 0.545 0.000 0.520) 0.753 2.327 ( -2.537 0.000 -2.752) 3.743 2.391 ( -0.670 0.000 2.486) 2.575 2.566 ( 1.114 0.000 -3.254) 3.439 2.613 ( 2.500 0.000 0.245) 2.512 2.895 ( 4.441 0.000 -0.591) 4.480 2.937 ( 11.080 0.000 3.193) 11.531 2.972 ( -1.735 0.000 7.252) 7.456 3.113 ( -9.721 0.000 3.638) 10.379 3.185 ( -3.275 0.000 7.818) 8.476 3.285 ( 10.932 0.000 10.266) 14.997 3.402 ( 0.756 0.000 -3.808) 3.882 3.492 ( -11.007 0.000 1.411) 11.097 3.697 ( -2.451 0.000 -10.130) 10.423 3.768 ( 5.233 0.000 -0.811) 5.296 3.910 ( -3.924 0.000 -4.011) 5.611 3.960 ( -0.459 0.000 -6.602) 6.618 4.093 ( 3.822 0.000 3.078) 4.908 4.120 ( -4.587 0.000 -4.026) 6.103 4.173 ( -1.021 0.000 -0.279) 1.059 4.435 ( 1.009 0.000 -1.246) 1.603 4.548 ( -0.278 0.000 2.186) 2.204 4.564 ( 1.324 0.000 -2.536) 2.860 4.680 ( -6.155 0.000 -1.517) 6.339 4.697 ( -14.370 0.000 -1.655) 14.465 4.863 ( 3.067 0.000 -0.240) 3.076 4.933 ( 0.523 0.000 -3.142) 3.185 5.151 ( 1.578 0.000 3.498) 3.837 5.231 ( -2.382 0.000 1.293) 2.710 5.379 ( 6.728 0.000 4.664) 8.187 5.511 ( 0.772 0.000 0.738) 1.068 5.689 ( 1.875 0.000 -4.795) 5.149 5.743 ( -2.475 0.000 -6.426) 6.887 7.455 ( -0.273 0.000 0.464) 0.538 7.464 ( -1.505 0.000 2.654) 3.051 7.643 ( 6.866 0.000 -3.074) 7.523 7.768 ( 2.371 0.000 -3.379) 4.128 8.159 ( 5.366 0.000 4.717) 7.145 8.285 ( -2.697 0.000 0.762) 2.802 8.400 ( -5.712 0.000 1.495) 5.905 8.401 ( -6.671 0.000 2.450) 7.106 9.077 ( 2.896 0.000 0.478) 2.935 9.185 ( -2.080 0.000 -0.945) 2.284 9.285 ( 6.581 0.000 0.648) 6.613 9.509 ( -3.859 0.000 -4.722) 6.099 ======================= Grid point 166 (35/60) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -10.694 0.000 -3.301) 11.192 1.812 ( 10.694 0.000 -3.301) 11.192 2.232 ( -2.906 0.000 4.631) 5.468 2.232 ( 2.906 0.000 4.631) 5.468 2.338 ( -3.902 0.000 -0.168) 3.906 2.338 ( 3.902 0.000 -0.168) 3.906 2.620 ( -2.199 0.000 -0.471) 2.249 2.620 ( 2.199 0.000 -0.471) 2.249 2.947 ( -1.848 0.000 5.454) 5.759 2.947 ( 1.848 0.000 5.454) 5.759 3.007 ( -3.127 0.000 4.434) 5.426 3.007 ( 3.127 0.000 4.434) 5.426 3.241 ( -11.869 0.000 -2.310) 12.091 3.241 ( 11.869 0.000 -2.310) 12.091 3.444 ( -0.042 0.000 3.375) 3.375 3.444 ( 0.042 0.000 3.375) 3.375 3.740 ( -7.535 0.000 -3.580) 8.342 3.740 ( 7.535 0.000 -3.580) 8.342 3.915 ( -3.868 0.000 -7.395) 8.346 3.915 ( 3.868 0.000 -7.395) 8.346 4.092 ( -1.383 0.000 2.162) 2.566 4.092 ( 1.383 0.000 2.162) 2.566 4.329 ( -13.118 0.000 0.032) 13.118 4.329 ( 13.118 0.000 0.032) 13.118 4.539 ( -0.431 0.000 0.742) 0.858 4.539 ( 0.431 0.000 0.742) 0.858 4.590 ( -2.301 0.000 -3.571) 4.248 4.590 ( 2.301 0.000 -3.571) 4.248 4.919 ( -1.999 0.000 -2.045) 2.860 4.919 ( 1.999 0.000 -2.045) 2.860 5.187 ( -2.092 0.000 2.789) 3.487 5.187 ( 2.092 0.000 2.789) 3.487 5.481 ( -3.674 0.000 2.359) 4.367 5.481 ( 3.674 0.000 2.359) 4.367 5.713 ( -1.001 0.000 -4.062) 4.184 5.713 ( 1.001 0.000 -4.062) 4.184 7.450 ( -0.045 0.000 1.646) 1.646 7.450 ( 0.045 0.000 1.646) 1.646 7.754 ( -3.843 0.000 -3.496) 5.195 7.754 ( 3.843 0.000 -3.496) 5.195 8.250 ( -3.085 0.000 2.730) 4.119 8.250 ( 3.085 0.000 2.730) 4.119 8.324 ( -0.530 0.000 1.489) 1.581 8.324 ( 0.530 0.000 1.489) 1.581 9.134 ( -2.905 0.000 0.171) 2.910 9.134 ( 2.905 0.000 0.171) 2.910 9.411 ( -6.051 0.000 -2.351) 6.492 9.411 ( 6.051 0.000 -2.351) 6.492 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 3.346 3.346 22.191) 22.690 1.418 ( 7.606 7.606 22.543) 24.978 2.138 ( 2.926 2.926 1.868) 4.539 2.266 ( 14.586 14.586 21.739) 29.968 2.301 ( -0.767 -0.767 -2.099) 2.363 2.400 ( 1.084 1.084 0.492) 1.609 2.444 ( 2.860 2.860 0.776) 4.118 2.605 ( -1.991 -1.991 1.409) 3.149 2.664 ( -0.006 -0.006 -0.642) 0.642 2.750 ( 1.232 1.232 -7.580) 7.778 2.784 ( -1.408 -1.408 -10.128) 10.322 3.305 ( -0.307 -0.307 6.403) 6.418 3.339 ( -3.543 -3.543 8.655) 10.001 3.386 ( -3.744 -3.744 -3.905) 6.580 3.471 ( 1.115 1.115 1.104) 1.925 3.538 ( -2.836 -2.836 -1.600) 4.318 3.662 ( 0.986 0.986 -2.248) 2.645 3.806 ( -2.478 -2.478 -1.887) 3.980 3.935 ( -5.127 -5.127 0.988) 7.317 4.157 ( -2.473 -2.473 -3.914) 5.249 4.218 ( -2.974 -2.974 3.111) 5.232 4.244 ( -0.944 -0.944 -1.078) 1.716 4.363 ( 0.051 0.051 0.517) 0.522 4.391 ( -2.652 -2.652 -7.362) 8.262 4.435 ( -1.574 -1.574 4.828) 5.316 4.619 ( -1.637 -1.637 3.427) 4.135 4.711 ( 0.601 0.601 -0.698) 1.099 4.778 ( 2.488 2.488 0.538) 3.560 4.872 ( 1.314 1.314 -4.227) 4.618 5.020 ( -8.917 -8.917 0.454) 12.618 5.043 ( 0.809 0.809 0.889) 1.449 5.221 ( 6.618 6.618 0.265) 9.364 5.310 ( -2.386 -2.386 -0.234) 3.383 5.457 ( 4.028 4.028 -2.808) 6.351 5.537 ( 7.259 7.259 -4.309) 11.133 5.873 ( -1.659 -1.659 -13.126) 13.334 7.417 ( 2.328 2.328 -2.129) 3.921 7.445 ( 3.011 3.011 -2.894) 5.149 7.543 ( -2.610 -2.610 1.904) 4.153 7.666 ( 2.053 2.053 1.434) 3.238 7.980 ( 2.759 2.759 7.519) 8.471 8.391 ( -1.942 -1.942 -3.123) 4.159 8.581 ( -4.855 -4.855 4.328) 8.116 8.734 ( -9.315 -9.315 4.074) 13.789 8.985 ( 0.830 0.830 1.661) 2.034 9.086 ( 5.010 5.010 1.664) 7.278 9.230 ( -1.236 -1.236 -1.265) 2.158 9.528 ( 4.042 4.042 -7.470) 9.406 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 11.869 8.039 11.529) 18.396 1.648 ( 14.611 3.003 16.285) 22.085 2.199 ( 1.283 0.963 -0.077) 1.606 2.275 ( -0.286 2.473 -0.987) 2.678 2.403 ( -1.607 0.776 1.303) 2.210 2.426 ( -2.107 1.274 -1.453) 2.859 2.516 ( 5.150 -1.842 -0.019) 5.469 2.572 ( 1.949 1.289 -0.924) 2.513 2.703 ( 4.442 1.520 3.349) 5.767 2.764 ( 1.020 -6.130 -4.846) 7.880 2.919 ( 12.789 7.450 6.898) 16.329 3.187 ( -4.726 -0.567 12.007) 12.916 3.293 ( -4.929 0.177 2.253) 5.422 3.350 ( -4.671 0.588 1.693) 5.003 3.440 ( -2.252 1.069 0.275) 2.508 3.521 ( 3.490 -2.007 -1.503) 4.297 3.681 ( -3.873 -3.344 -1.626) 5.369 3.762 ( -2.360 -4.125 -2.363) 5.307 3.855 ( 1.117 -1.768 -3.985) 4.500 4.053 ( -5.707 0.088 -3.841) 6.879 4.161 ( -4.885 -3.187 -2.710) 6.431 4.208 ( -4.415 5.294 0.366) 6.904 4.263 ( -4.770 2.384 0.394) 5.347 4.399 ( 2.393 -1.568 -4.228) 5.105 4.451 ( 1.812 -3.954 1.402) 4.570 4.587 ( -1.122 -0.410 1.684) 2.065 4.679 ( -6.740 -6.354 -3.258) 9.820 4.810 ( 1.967 2.325 1.603) 3.442 4.898 ( 1.883 -3.455 -2.858) 4.864 4.949 ( 1.049 -9.600 -0.903) 9.700 5.029 ( -3.291 0.942 -1.322) 3.670 5.221 ( -4.775 1.045 2.352) 5.424 5.359 ( 6.063 5.934 2.202) 8.765 5.532 ( 3.818 4.628 -2.283) 6.419 5.659 ( 4.642 3.269 -2.389) 6.160 5.838 ( -1.813 2.524 -7.387) 8.014 7.453 ( -0.022 0.394 0.082) 0.403 7.491 ( 0.898 -1.329 1.792) 2.405 7.536 ( 3.598 2.551 -3.920) 5.901 7.721 ( 3.722 2.477 -0.507) 4.499 8.045 ( 3.617 -0.834 5.205) 6.393 8.340 ( -3.133 -1.315 -0.091) 3.399 8.461 ( -6.977 -4.865 2.125) 8.767 8.562 ( -7.739 -1.728 3.918) 8.845 9.017 ( 2.233 -0.245 1.065) 2.486 9.189 ( 3.030 2.857 -1.605) 4.463 9.215 ( 1.841 -0.054 1.427) 2.330 9.568 ( -0.130 1.637 -6.341) 6.550 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 15.278 6.899 2.040) 16.888 1.916 ( 9.983 4.263 6.255) 12.528 2.146 ( -2.591 -2.116 0.644) 3.407 2.298 ( -1.051 3.438 0.064) 3.595 2.325 ( -2.626 0.173 -2.297) 3.493 2.415 ( -0.921 1.615 1.385) 2.318 2.570 ( 2.384 -0.307 -2.871) 3.745 2.622 ( 1.768 0.745 0.953) 2.142 2.766 ( 3.722 -7.610 1.908) 8.683 2.887 ( 8.656 -5.100 2.220) 10.289 3.023 ( -0.116 2.944 4.009) 4.975 3.119 ( -8.167 0.353 5.108) 9.639 3.181 ( -8.391 -1.388 2.939) 8.999 3.321 ( 7.638 4.786 4.056) 9.885 3.449 ( -6.793 -2.059 4.393) 8.348 3.496 ( 1.899 5.335 -0.228) 5.668 3.657 ( 5.838 -4.629 -7.898) 10.858 3.729 ( -1.807 -3.097 -0.875) 3.691 3.900 ( 0.497 1.391 -7.837) 7.975 4.006 ( -1.116 -0.144 -3.196) 3.389 4.035 ( -6.006 -2.233 -5.561) 8.484 4.126 ( -2.915 0.027 2.969) 4.161 4.201 ( -0.392 0.546 1.209) 1.383 4.434 ( -2.199 -1.518 -1.973) 3.321 4.500 ( 2.358 -2.653 0.401) 3.572 4.518 ( -2.977 -4.500 -0.176) 5.399 4.593 ( 0.310 0.742 -2.001) 2.157 4.828 ( -4.669 1.848 -0.101) 5.022 4.920 ( -1.763 3.050 -0.232) 3.531 4.933 ( 1.132 -1.149 -3.301) 3.674 4.997 ( 1.784 -7.539 0.181) 7.749 5.128 ( -4.518 -5.264 1.790) 7.164 5.473 ( 5.486 6.228 1.503) 8.434 5.582 ( 0.852 4.813 -1.380) 5.078 5.726 ( 2.612 3.292 0.362) 4.218 5.804 ( -1.743 4.949 -1.757) 5.534 7.445 ( 0.019 -0.273 1.586) 1.610 7.484 ( -1.171 1.458 1.328) 2.293 7.643 ( 6.322 0.208 -3.725) 7.341 7.784 ( 1.583 1.594 -2.941) 3.700 8.113 ( 3.508 -4.309 2.592) 6.132 8.284 ( -2.934 -1.145 2.523) 4.036 8.342 ( -4.111 -2.531 1.260) 4.989 8.435 ( -5.589 0.656 2.803) 6.287 9.066 ( 2.745 -0.840 0.483) 2.910 9.167 ( -2.175 -1.624 -0.557) 2.771 9.326 ( 6.323 3.828 -0.528) 7.410 9.530 ( -3.522 1.815 -4.494) 5.992 ======================= Grid point 175 (39/60) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -10.779 5.803 -3.037) 12.613 1.871 ( 10.779 5.803 -3.037) 12.613 2.233 ( -5.679 -0.222 4.629) 7.330 2.233 ( 5.679 -0.222 4.629) 7.330 2.340 ( -4.349 0.161 -0.886) 4.442 2.340 ( 4.349 0.161 -0.886) 4.442 2.622 ( -1.874 -0.005 0.382) 1.912 2.622 ( 1.874 -0.005 0.382) 1.912 2.899 ( -9.696 -3.554 4.609) 11.309 2.899 ( 9.696 -3.554 4.609) 11.309 3.010 ( -2.627 -0.014 4.586) 5.285 3.010 ( 2.627 -0.014 4.586) 5.285 3.199 ( -10.160 -2.760 -3.166) 10.994 3.199 ( 10.160 -2.760 -3.166) 10.994 3.493 ( -5.270 3.867 2.375) 6.955 3.493 ( 5.270 3.867 2.375) 6.955 3.762 ( -2.159 0.373 -3.031) 3.740 3.762 ( 2.159 0.373 -3.031) 3.740 3.881 ( -2.931 -2.469 -8.225) 9.074 3.881 ( 2.931 -2.469 -8.225) 9.074 4.056 ( -3.713 -3.437 0.970) 5.152 4.056 ( 3.713 -3.437 0.970) 5.152 4.299 ( -7.988 -1.872 0.483) 8.219 4.299 ( 7.988 -1.872 0.483) 8.219 4.531 ( -0.770 -0.192 0.631) 1.013 4.531 ( 0.770 -0.192 0.631) 1.013 4.665 ( -7.899 4.638 -0.803) 9.195 4.665 ( 7.899 4.638 -0.803) 9.195 4.935 ( -0.982 1.230 -2.523) 2.973 4.935 ( 0.982 1.230 -2.523) 2.973 5.050 ( -3.490 -9.070 1.114) 9.782 5.050 ( 3.490 -9.070 1.114) 9.782 5.559 ( -3.103 5.514 -0.227) 6.331 5.559 ( 3.103 5.514 -0.227) 6.331 5.769 ( -1.961 4.653 1.120) 5.172 5.769 ( 1.961 4.653 1.120) 5.172 7.459 ( -1.222 0.908 1.527) 2.157 7.459 ( 1.222 0.908 1.527) 2.157 7.754 ( -4.409 0.052 -3.603) 5.694 7.754 ( 4.409 0.052 -3.603) 5.694 8.195 ( -5.098 -4.447 1.153) 6.863 8.195 ( 5.098 -4.447 1.153) 6.863 8.347 ( -3.284 1.210 2.979) 4.596 8.347 ( 3.284 1.210 2.979) 4.596 9.119 ( -2.709 -1.281 0.068) 2.997 9.119 ( 2.709 -1.281 0.068) 2.997 9.441 ( -5.456 2.831 -2.546) 6.653 9.441 ( 5.456 2.831 -2.546) 6.653 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 12.718 12.718 5.650) 18.853 1.761 ( 8.783 8.783 13.117) 18.065 2.242 ( 1.598 1.598 1.320) 2.618 2.322 ( 2.248 2.248 -0.805) 3.280 2.357 ( -2.946 -2.946 -2.407) 4.812 2.490 ( 1.957 1.957 -3.243) 4.264 2.500 ( -1.310 -1.310 -0.423) 1.900 2.570 ( 0.744 0.744 0.601) 1.212 2.679 ( -2.713 -2.713 -1.348) 4.067 2.714 ( 2.815 2.815 -1.417) 4.226 3.056 ( 2.583 2.583 5.990) 7.016 3.187 ( 0.579 0.579 11.042) 11.072 3.311 ( 0.114 0.114 -3.845) 3.848 3.342 ( -2.260 -2.260 3.171) 4.502 3.423 ( 2.425 2.425 5.521) 6.500 3.516 ( 1.030 1.030 -3.232) 3.545 3.588 ( -9.314 -9.314 -0.957) 13.206 3.668 ( 0.045 0.045 0.489) 0.493 3.935 ( 6.410 6.410 -7.091) 11.509 4.004 ( -4.538 -4.538 -7.473) 9.850 4.064 ( -4.928 -4.928 0.101) 6.970 4.240 ( -3.541 -3.541 -0.093) 5.008 4.244 ( -5.669 -5.669 3.124) 8.605 4.411 ( 5.282 5.282 -6.027) 9.598 4.453 ( 2.185 2.185 0.718) 3.173 4.504 ( -9.194 -9.194 2.133) 13.177 4.629 ( -2.436 -2.436 -2.206) 4.090 4.644 ( -4.180 -4.180 -0.852) 5.972 4.912 ( 3.144 3.144 0.587) 4.485 4.927 ( 0.501 0.501 -5.317) 5.364 5.001 ( -2.823 -2.823 -3.339) 5.204 5.233 ( -1.348 -1.348 4.749) 5.117 5.478 ( 6.113 6.113 -0.210) 8.647 5.614 ( 4.023 4.023 -3.054) 6.458 5.722 ( 3.155 3.155 3.616) 5.744 5.883 ( 1.443 1.443 -0.718) 2.164 7.445 ( -0.584 -0.584 1.984) 2.149 7.502 ( 1.754 1.754 -0.236) 2.491 7.588 ( 2.647 2.647 -4.578) 5.914 7.783 ( 3.715 3.715 -0.547) 5.282 8.020 ( -1.683 -1.683 2.073) 3.156 8.303 ( -2.639 -2.639 3.114) 4.861 8.362 ( -4.556 -4.556 0.960) 6.514 8.505 ( -3.859 -3.859 3.425) 6.443 9.025 ( 1.096 1.096 0.832) 1.759 9.168 ( -1.825 -1.825 -0.845) 2.715 9.305 ( 5.815 5.815 -0.599) 8.245 9.586 ( -0.018 -0.018 -5.334) 5.334 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 12.645 11.502 1.034) 17.125 1.976 ( 12.938 1.158 7.337) 14.918 2.169 ( -6.900 4.884 -0.794) 8.491 2.327 ( -1.168 -1.118 -2.094) 2.645 2.366 ( -3.566 3.189 0.124) 4.786 2.411 ( -2.124 -2.519 -0.954) 3.430 2.550 ( 2.751 -1.063 -2.154) 3.652 2.613 ( 2.108 -0.437 1.447) 2.594 2.685 ( 5.399 -1.410 1.450) 5.766 2.826 ( 7.630 0.125 0.568) 7.652 3.048 ( -2.530 0.040 4.610) 5.259 3.111 ( -7.562 -1.491 4.675) 9.014 3.191 ( -6.987 2.914 0.406) 7.582 3.366 ( -9.945 -2.986 -3.908) 11.094 3.420 ( 6.418 -0.719 3.279) 7.243 3.558 ( 4.282 -2.772 -4.731) 6.957 3.581 ( 6.007 3.714 1.643) 7.251 3.695 ( 3.293 -0.721 -0.788) 3.462 3.928 ( -6.604 -0.391 -4.646) 8.084 3.931 ( -2.374 -5.062 -10.809) 12.169 4.009 ( -5.751 -1.558 -1.402) 6.121 4.104 ( -7.363 -3.719 2.697) 8.679 4.185 ( 1.665 -0.980 -0.833) 2.104 4.318 ( -5.711 -9.449 -0.010) 11.041 4.495 ( 2.487 2.277 0.881) 3.485 4.530 ( 4.420 2.343 -1.912) 5.356 4.599 ( 1.220 0.168 -0.957) 1.560 4.677 ( 2.441 -8.338 1.543) 8.824 4.917 ( -1.501 0.246 -4.505) 4.755 4.937 ( -0.746 -0.936 -2.576) 2.840 4.982 ( 1.656 1.189 -1.986) 2.847 5.151 ( -6.560 5.100 5.803) 10.135 5.589 ( 5.221 5.676 -1.234) 7.811 5.675 ( 1.715 4.755 -2.702) 5.732 5.785 ( 3.286 2.381 7.169) 8.238 5.883 ( -1.307 2.454 4.569) 5.349 7.451 ( 1.285 1.001 1.478) 2.199 7.518 ( -0.597 1.950 1.015) 2.278 7.654 ( 4.572 0.803 -4.615) 6.545 7.829 ( -0.707 3.115 -2.589) 4.112 8.009 ( 2.111 -6.186 -0.022) 6.537 8.219 ( -5.731 -4.660 0.303) 7.393 8.322 ( 0.286 -0.240 4.411) 4.426 8.426 ( -4.099 -1.492 3.425) 5.546 9.055 ( 1.898 -0.150 0.375) 1.941 9.133 ( -1.899 -1.751 -0.496) 2.630 9.414 ( 5.300 4.844 -1.751) 7.391 9.565 ( -2.187 1.468 -4.190) 4.949 ======================= Grid point 184 (42/60) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -9.716 7.142 -1.175) 12.116 2.009 ( 9.716 7.142 -1.175) 12.116 2.224 ( -11.094 -0.140 1.767) 11.234 2.224 ( 11.094 -0.140 1.767) 11.234 2.333 ( -1.620 -0.979 -0.191) 1.903 2.333 ( 1.620 -0.979 -0.191) 1.903 2.619 ( -2.061 0.274 0.569) 2.156 2.619 ( 2.061 0.274 0.569) 2.156 2.867 ( -11.799 0.116 2.277) 12.017 2.867 ( 11.799 0.116 2.277) 12.017 2.984 ( -6.531 -2.372 3.585) 7.819 2.984 ( 6.531 -2.372 3.585) 7.819 3.186 ( -6.108 1.848 -1.974) 6.679 3.186 ( 6.108 1.848 -1.974) 6.679 3.551 ( -5.312 0.787 1.013) 5.465 3.551 ( 5.312 0.787 1.013) 5.465 3.715 ( -10.122 -3.036 -6.149) 12.226 3.715 ( 10.122 -3.036 -6.149) 12.226 3.850 ( -7.539 -1.444 -5.866) 9.661 3.850 ( 7.539 -1.444 -5.866) 9.661 3.978 ( -4.856 -4.527 0.201) 6.642 3.978 ( 4.856 -4.527 0.201) 6.642 4.247 ( -3.084 -4.835 -0.965) 5.816 4.247 ( 3.084 -4.835 -0.965) 5.816 4.541 ( -1.717 1.316 0.743) 2.288 4.541 ( 1.717 1.316 0.743) 2.288 4.673 ( -3.670 -2.926 -0.211) 4.698 4.673 ( 3.670 -2.926 -0.211) 4.698 4.916 ( -1.621 -0.939 -1.979) 2.725 4.916 ( 1.621 -0.939 -1.979) 2.725 5.032 ( -4.325 5.291 1.677) 7.036 5.032 ( 4.325 5.291 1.677) 7.036 5.668 ( -2.491 5.589 -2.083) 6.463 5.668 ( 2.491 5.589 -2.083) 6.463 5.843 ( -2.631 2.244 7.456) 8.219 5.843 ( 2.631 2.244 7.456) 8.219 7.487 ( -2.110 2.056 1.352) 3.241 7.487 ( 2.110 2.056 1.352) 3.241 7.756 ( -5.437 0.101 -3.895) 6.689 7.756 ( 5.437 0.101 -3.895) 6.689 8.101 ( -6.169 -4.969 -0.719) 7.954 8.101 ( 6.169 -4.969 -0.719) 7.954 8.356 ( -2.929 -0.262 4.384) 5.279 8.356 ( 2.929 -0.262 4.384) 5.279 9.094 ( -2.065 -1.139 -0.063) 2.360 9.094 ( 2.065 -1.139 -0.063) 2.360 9.504 ( -3.975 3.330 -2.969) 5.975 9.504 ( 3.975 3.330 -2.969) 5.975 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 3.758 3.758 3.889) 6.585 2.024 ( 10.076 10.076 1.402) 14.319 2.217 ( -3.325 -3.325 2.120) 5.158 2.288 ( 1.205 1.205 -4.145) 4.481 2.311 ( -6.130 -6.130 0.958) 8.722 2.480 ( 4.973 4.973 -1.354) 7.162 2.541 ( 0.482 0.482 -6.300) 6.337 2.639 ( 1.665 1.665 -0.162) 2.361 2.675 ( 2.995 2.995 3.443) 5.459 2.888 ( 4.884 4.884 2.396) 7.311 3.014 ( -5.611 -5.611 3.804) 8.799 3.065 ( -3.070 -3.070 3.270) 5.436 3.219 ( -0.988 -0.988 -1.114) 1.787 3.326 ( -2.162 -2.162 2.570) 3.995 3.380 ( 2.942 2.942 -3.301) 5.311 3.542 ( -0.317 -0.317 -4.537) 4.559 3.670 ( -0.419 -0.419 -1.444) 1.561 3.702 ( 6.219 6.219 -1.503) 8.922 3.839 ( -4.283 -4.283 -12.959) 14.305 3.857 ( -4.660 -4.660 0.837) 6.643 3.987 ( -7.495 -7.495 1.352) 10.686 3.990 ( -3.616 -3.616 -4.746) 6.977 4.113 ( -7.054 -7.054 -0.068) 9.976 4.158 ( -2.204 -2.204 -4.501) 5.475 4.538 ( 1.809 1.809 -0.757) 2.667 4.590 ( -0.692 -0.692 -1.097) 1.470 4.595 ( 3.675 3.675 -1.229) 5.340 4.641 ( 2.018 2.018 3.067) 4.189 4.906 ( -0.557 -0.557 -1.953) 2.106 4.919 ( -0.719 -0.719 -4.501) 4.615 5.046 ( 4.725 4.725 1.261) 6.800 5.210 ( -0.048 -0.048 7.602) 7.603 5.690 ( 4.725 4.725 -0.596) 6.708 5.754 ( 2.883 2.883 -2.314) 4.688 5.820 ( 1.544 1.544 9.069) 9.328 5.890 ( -1.471 -1.471 9.085) 9.320 7.486 ( 2.458 2.458 1.387) 3.742 7.549 ( 0.766 0.766 1.677) 1.997 7.679 ( 2.280 2.280 -5.250) 6.161 7.869 ( -4.743 -4.743 -2.150) 7.044 7.919 ( 2.898 2.898 -2.992) 5.074 8.122 ( -5.348 -5.348 -1.666) 7.745 8.323 ( 0.428 0.428 5.716) 5.748 8.385 ( -2.413 -2.413 4.331) 5.514 9.060 ( 0.653 0.653 0.164) 0.937 9.102 ( -1.403 -1.403 -0.343) 2.013 9.500 ( 3.894 3.894 -2.614) 6.097 9.579 ( -0.082 -0.082 -3.830) 3.832 ======================= Grid point 193 (44/60) ======================= q-point: (-0.50 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -4.993 1.359 2.072) 5.574 2.089 ( 4.993 1.359 2.072) 5.574 2.204 ( -4.833 -3.112 1.837) 6.035 2.204 ( 4.833 -3.112 1.837) 6.035 2.385 ( -7.596 8.011 -4.561) 11.945 2.385 ( 7.596 8.011 -4.561) 11.945 2.637 ( -2.634 0.494 -1.982) 3.333 2.637 ( 2.634 0.494 -1.982) 3.333 2.828 ( -11.411 -4.542 1.787) 12.411 2.828 ( 11.411 -4.542 1.787) 12.411 2.985 ( -4.838 2.560 4.331) 6.980 2.985 ( 4.838 2.560 4.331) 6.980 3.251 ( -3.816 4.023 0.075) 5.545 3.251 ( 3.816 4.023 0.075) 5.545 3.501 ( -5.395 -3.913 -1.863) 6.920 3.501 ( 5.395 -3.913 -1.863) 6.920 3.696 ( -5.926 -0.668 -6.317) 8.688 3.696 ( 5.926 -0.668 -6.317) 8.688 3.839 ( -5.882 -0.114 -3.778) 6.992 3.839 ( 5.882 -0.114 -3.778) 6.992 3.879 ( -5.452 -3.723 -1.529) 6.777 3.879 ( 5.452 -3.723 -1.529) 6.777 4.105 ( -2.656 -8.444 -3.274) 9.438 4.105 ( 2.656 -8.444 -3.274) 9.438 4.568 ( -1.323 0.891 -0.951) 1.857 4.568 ( 1.323 0.891 -0.951) 1.857 4.654 ( -1.403 1.199 -0.145) 1.851 4.654 ( 1.403 1.199 -0.145) 1.851 4.906 ( -0.535 -0.497 -2.742) 2.838 4.906 ( 0.535 -0.497 -2.742) 2.838 5.150 ( -5.281 5.685 6.209) 9.938 5.150 ( 5.281 5.685 6.209) 9.938 5.764 ( -2.208 4.017 -1.202) 4.739 5.764 ( 2.208 4.017 -1.202) 4.739 5.851 ( -1.854 -1.067 10.198) 10.420 5.851 ( 1.854 -1.067 10.198) 10.420 7.534 ( -2.098 2.515 1.707) 3.694 7.534 ( 2.098 2.515 1.707) 3.694 7.755 ( -5.419 -0.246 -4.230) 6.879 7.755 ( 5.419 -0.246 -4.230) 6.879 8.015 ( -5.534 -3.512 -2.828) 7.138 8.015 ( 5.534 -3.512 -2.828) 7.138 8.343 ( -1.733 -0.796 5.380) 5.708 8.343 ( 1.733 -0.796 5.380) 5.708 9.078 ( -1.114 -0.533 -0.082) 1.238 9.078 ( 1.114 -0.533 -0.082) 1.238 9.559 ( -2.056 2.084 -3.301) 4.412 9.559 ( 2.056 2.084 -3.301) 4.412 ======================= Grid point 206 (45/60) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -0.000 -0.000 0.661) 0.661 2.103 ( 0.000 0.000 0.661) 0.661 2.158 ( -0.000 -0.000 4.012) 4.012 2.158 ( 0.000 0.000 4.012) 4.012 2.537 ( -0.000 -0.000 -9.392) 9.392 2.537 ( 0.000 0.000 -9.392) 9.392 2.593 ( 0.000 0.000 -1.995) 1.995 2.593 ( 0.000 0.000 -1.995) 1.995 2.772 ( 0.000 0.000 4.033) 4.033 2.772 ( 0.000 0.000 4.033) 4.033 3.020 ( 0.000 0.000 5.685) 5.685 3.020 ( 0.000 0.000 5.685) 5.685 3.298 ( 0.000 0.000 0.803) 0.803 3.298 ( 0.000 0.000 0.803) 0.803 3.464 ( 0.000 0.000 -2.249) 2.249 3.464 ( 0.000 0.000 -2.249) 2.249 3.676 ( -0.000 -0.000 -10.209) 10.209 3.676 ( 0.000 0.000 -10.209) 10.209 3.788 ( 0.000 0.000 3.501) 3.501 3.788 ( 0.000 0.000 3.501) 3.501 3.925 ( -0.000 -0.000 -8.632) 8.632 3.925 ( 0.000 0.000 -8.632) 8.632 3.980 ( 0.000 0.000 -1.977) 1.977 3.980 ( 0.000 0.000 -1.977) 1.977 4.575 ( 0.000 0.000 -1.437) 1.437 4.575 ( 0.000 0.000 -1.437) 1.437 4.675 ( -0.000 -0.000 0.005) 0.005 4.675 ( 0.000 0.000 0.005) 0.005 4.900 ( 0.000 0.000 -3.308) 3.308 4.900 ( 0.000 0.000 -3.308) 3.308 5.212 ( 0.000 0.000 7.972) 7.972 5.212 ( 0.000 0.000 7.972) 7.972 5.813 ( 0.000 0.000 -1.834) 1.834 5.813 ( 0.000 0.000 -1.834) 1.834 5.825 ( -0.000 -0.000 12.223) 12.223 5.825 ( 0.000 0.000 12.223) 12.223 7.564 ( 0.000 0.000 2.361) 2.361 7.564 ( 0.000 0.000 2.361) 2.361 7.750 ( -0.000 -0.000 -4.514) 4.514 7.750 ( 0.000 0.000 -4.514) 4.514 7.979 ( 0.000 0.000 -4.060) 4.060 7.979 ( 0.000 0.000 -4.060) 4.060 8.334 ( 0.000 0.000 5.773) 5.773 8.334 ( 0.000 0.000 5.773) 5.773 9.073 ( 0.000 0.000 -0.064) 0.064 9.073 ( 0.000 0.000 -0.064) 0.064 9.580 ( 0.000 0.000 -3.413) 3.413 9.580 ( 0.000 0.000 -3.413) 3.413 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 0.000 0.000 21.187) 21.187 1.789 ( 0.000 0.000 21.187) 21.187 2.154 ( 0.000 0.000 4.086) 4.086 2.243 ( 0.000 0.000 -4.257) 4.257 2.304 ( 0.000 0.000 -10.118) 10.118 2.304 ( 0.000 0.000 -10.118) 10.118 2.509 ( 0.000 0.000 -6.992) 6.992 2.509 ( 0.000 0.000 -6.992) 6.992 2.518 ( 0.000 0.000 30.726) 30.726 2.722 ( 0.000 0.000 1.373) 1.373 2.722 ( 0.000 0.000 1.373) 1.373 3.020 ( 0.000 0.000 -15.659) 15.659 3.463 ( 0.000 0.000 -2.135) 2.135 3.463 ( -0.000 -0.000 -2.135) 2.135 3.494 ( 0.000 0.000 2.315) 2.315 3.538 ( -0.000 -0.000 -1.761) 1.761 3.832 ( 0.000 0.000 9.406) 9.406 3.877 ( 0.000 0.000 1.585) 1.585 3.982 ( 0.000 0.000 0.154) 0.154 4.163 ( 0.000 0.000 -13.900) 13.900 4.348 ( -0.000 -0.000 1.668) 1.668 4.348 ( -0.000 -0.000 1.668) 1.668 4.374 ( 0.000 0.000 0.301) 0.301 4.374 ( -0.000 -0.000 0.301) 0.301 4.572 ( 0.000 0.000 5.950) 5.950 4.701 ( 0.000 0.000 -6.140) 6.140 4.734 ( -0.000 -0.000 4.703) 4.703 4.771 ( 0.000 0.000 2.671) 2.671 4.771 ( 0.000 0.000 2.671) 2.671 4.867 ( 0.000 0.000 -8.092) 8.092 5.207 ( 0.000 0.000 14.105) 14.105 5.278 ( 0.000 0.000 -1.402) 1.402 5.278 ( 0.000 0.000 -1.402) 1.402 5.279 ( -0.000 -0.000 1.703) 1.703 5.321 ( 0.000 0.000 -2.299) 2.299 5.551 ( 0.000 0.000 -17.661) 17.661 7.326 ( 0.000 0.000 -0.917) 0.917 7.326 ( 0.000 0.000 -0.917) 0.917 7.652 ( -0.000 -0.000 0.576) 0.576 7.652 ( 0.000 0.000 0.576) 0.576 8.112 ( 0.000 0.000 9.511) 9.511 8.294 ( -0.000 -0.000 -7.628) 7.628 8.852 ( 0.000 0.000 8.000) 8.000 9.005 ( 0.000 0.000 1.124) 1.124 9.005 ( 0.000 0.000 1.124) 1.124 9.015 ( 0.000 0.000 -7.111) 7.111 9.228 ( -0.000 -0.000 -0.854) 0.854 9.228 ( 0.000 0.000 -0.854) 0.854 ======================= Grid point 244 (47/60) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -6.254 0.000 23.079) 23.911 1.829 ( 3.589 0.000 16.756) 17.136 2.169 ( 1.782 0.000 3.049) 3.532 2.231 ( -2.035 0.000 -5.019) 5.416 2.318 ( 1.231 0.000 -12.431) 12.492 2.325 ( 2.055 0.000 -8.545) 8.788 2.456 ( -2.307 0.000 -1.007) 2.517 2.480 ( 1.576 0.000 -1.979) 2.530 2.719 ( 0.564 0.000 1.499) 1.602 2.723 ( 0.956 0.000 0.659) 1.161 2.765 ( 17.251 0.000 19.968) 26.388 3.149 ( 10.328 0.000 -12.377) 16.120 3.392 ( -4.156 0.000 -0.641) 4.205 3.411 ( -3.531 0.000 -2.080) 4.098 3.524 ( 0.943 0.000 2.125) 2.325 3.550 ( -3.484 0.000 0.340) 3.501 3.791 ( -1.964 0.000 9.053) 9.263 3.845 ( -2.998 0.000 1.292) 3.265 3.949 ( -3.052 0.000 -1.318) 3.324 4.109 ( -5.399 0.000 -13.122) 14.190 4.233 ( -10.330 0.000 0.304) 10.335 4.240 ( -10.708 0.000 -1.194) 10.774 4.316 ( -2.835 0.000 1.982) 3.460 4.341 ( -0.520 0.000 -0.150) 0.542 4.568 ( -0.309 0.000 5.353) 5.362 4.668 ( -2.864 0.000 -2.711) 3.943 4.761 ( 0.716 0.000 2.288) 2.398 4.789 ( 2.197 0.000 -1.171) 2.490 4.832 ( 4.405 0.000 4.703) 6.444 4.951 ( 3.181 0.000 -6.236) 7.000 5.197 ( -2.059 0.000 3.600) 4.147 5.270 ( 4.588 0.000 10.025) 11.025 5.272 ( -0.252 0.000 -3.763) 3.771 5.341 ( 2.348 0.000 0.579) 2.419 5.390 ( 6.634 0.000 -2.363) 7.043 5.562 ( 1.161 0.000 -14.926) 14.971 7.361 ( 3.306 0.000 -0.920) 3.432 7.362 ( 3.598 0.000 -1.065) 3.753 7.630 ( -1.991 0.000 1.558) 2.529 7.649 ( -0.208 0.000 -0.190) 0.281 8.134 ( 2.176 0.000 8.322) 8.602 8.294 ( -0.023 0.000 -6.617) 6.617 8.752 ( -8.194 0.000 5.309) 9.764 8.840 ( -12.179 0.000 -2.662) 12.467 9.026 ( 1.114 0.000 1.872) 2.178 9.049 ( 3.043 0.000 0.002) 3.043 9.257 ( 2.375 0.000 1.812) 2.987 9.331 ( 6.102 0.000 -5.024) 7.904 ======================= Grid point 245 (48/60) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.744 0.000 18.748) 18.763 1.884 ( 0.558 0.000 1.693) 1.782 2.193 ( 0.857 0.000 0.525) 1.005 2.228 ( 3.945 0.000 1.868) 4.365 2.331 ( -0.929 0.000 -4.717) 4.807 2.367 ( 1.766 0.000 -5.691) 5.959 2.477 ( 4.047 0.000 -1.157) 4.209 2.495 ( -0.275 0.000 -3.222) 3.234 2.784 ( 5.687 0.000 0.726) 5.733 2.790 ( 7.421 0.000 1.092) 7.500 3.097 ( 13.165 0.000 13.224) 18.660 3.303 ( 0.587 0.000 -6.978) 7.003 3.331 ( -2.367 0.000 -0.531) 2.425 3.332 ( -3.216 0.000 0.487) 3.252 3.418 ( -5.130 0.000 8.701) 10.101 3.533 ( 1.830 0.000 -1.866) 2.613 3.737 ( -6.892 0.000 4.714) 8.350 3.776 ( -3.608 0.000 1.738) 4.004 3.881 ( -3.296 0.000 -4.176) 5.320 3.948 ( -10.750 0.000 -8.619) 13.779 4.084 ( -2.660 0.000 -0.372) 2.686 4.090 ( -3.038 0.000 -3.040) 4.297 4.261 ( -2.735 0.000 3.010) 4.067 4.334 ( -0.049 0.000 -3.516) 3.517 4.560 ( -0.488 0.000 3.083) 3.121 4.610 ( -2.737 0.000 -0.637) 2.810 4.790 ( 1.393 0.000 1.454) 2.013 4.815 ( -4.518 0.000 1.335) 4.711 4.840 ( 1.583 0.000 -0.597) 1.692 4.907 ( -6.641 0.000 -3.848) 7.675 5.197 ( 1.581 0.000 4.059) 4.356 5.271 ( -0.160 0.000 -1.676) 1.684 5.363 ( 4.393 0.000 4.846) 6.541 5.411 ( 3.899 0.000 -1.751) 4.274 5.524 ( 6.647 0.000 -1.943) 6.925 5.599 ( 2.775 0.000 -8.023) 8.490 7.431 ( 3.284 0.000 -0.096) 3.286 7.449 ( 4.657 0.000 -1.832) 5.004 7.592 ( -1.255 0.000 3.423) 3.646 7.654 ( 1.096 0.000 -2.393) 2.632 8.187 ( 3.015 0.000 5.843) 6.575 8.292 ( -0.229 0.000 -3.978) 3.985 8.582 ( -8.841 0.000 2.431) 9.169 8.610 ( -10.960 0.000 0.011) 10.960 9.056 ( 1.982 0.000 2.016) 2.827 9.105 ( 2.648 0.000 -2.425) 3.591 9.299 ( 1.816 0.000 4.447) 4.803 9.409 ( 1.888 0.000 -5.857) 6.153 ======================= Grid point 246 (49/60) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 4.434 0.000 8.550) 9.632 1.844 ( -3.548 0.000 -6.255) 7.191 2.270 ( -0.720 0.000 0.586) 0.929 2.284 ( 0.346 0.000 1.574) 1.611 2.291 ( 4.191 0.000 4.382) 6.064 2.409 ( 3.025 0.000 -2.608) 3.994 2.516 ( 3.172 0.000 0.240) 3.181 2.569 ( 4.271 0.000 -3.421) 5.472 2.934 ( 9.344 0.000 3.239) 9.889 2.974 ( 10.110 0.000 0.233) 10.113 3.103 ( -6.046 0.000 4.400) 7.478 3.157 ( -9.885 0.000 -0.438) 9.895 3.276 ( -4.286 0.000 0.821) 4.364 3.291 ( -3.310 0.000 -3.012) 4.475 3.525 ( 3.708 0.000 0.893) 3.814 3.533 ( -5.688 0.000 -0.049) 5.688 3.546 ( -4.081 0.000 7.994) 8.975 3.742 ( -2.478 0.000 -4.471) 5.112 3.796 ( -0.126 0.000 -2.849) 2.852 3.846 ( -0.020 0.000 -4.476) 4.476 4.094 ( 2.393 0.000 1.056) 2.616 4.128 ( 5.412 0.000 -1.303) 5.566 4.218 ( -0.843 0.000 5.653) 5.715 4.351 ( 2.130 0.000 -6.003) 6.370 4.547 ( -1.157 0.000 0.816) 1.416 4.569 ( -1.482 0.000 -0.547) 1.580 4.665 ( -9.228 0.000 0.409) 9.238 4.680 ( -11.639 0.000 -0.655) 11.657 4.861 ( 1.713 0.000 0.124) 1.717 4.878 ( 1.417 0.000 -1.716) 2.226 5.228 ( 1.348 0.000 3.645) 3.886 5.262 ( -0.639 0.000 0.993) 1.181 5.431 ( 2.677 0.000 0.199) 2.684 5.462 ( 1.291 0.000 -3.724) 3.942 5.629 ( 3.972 0.000 -0.294) 3.983 5.655 ( 2.352 0.000 -2.222) 3.235 7.471 ( 0.960 0.000 1.119) 1.474 7.494 ( -0.160 0.000 -0.389) 0.421 7.622 ( 4.112 0.000 1.672) 4.439 7.689 ( 1.802 0.000 -3.846) 4.247 8.245 ( 2.939 0.000 3.160) 4.315 8.287 ( -0.125 0.000 -0.801) 0.811 8.428 ( -6.658 0.000 0.968) 6.728 8.434 ( -7.009 0.000 0.562) 7.031 9.098 ( 2.266 0.000 1.588) 2.767 9.143 ( 0.909 0.000 -2.409) 2.575 9.331 ( 1.789 0.000 3.242) 3.702 9.412 ( -1.281 0.000 -4.286) 4.473 ======================= Grid point 247 (50/60) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -4.701 0.000 -1.113) 4.831 1.765 ( 4.701 0.000 -1.113) 4.831 2.252 ( -0.201 0.000 -0.583) 0.617 2.252 ( 0.201 0.000 -0.583) 0.617 2.409 ( -3.697 0.000 3.889) 5.366 2.409 ( 3.697 0.000 3.889) 5.366 2.597 ( -2.531 0.000 -1.357) 2.872 2.597 ( 2.531 0.000 -1.357) 2.872 3.016 ( -1.758 0.000 1.055) 2.050 3.016 ( 1.758 0.000 1.055) 2.050 3.126 ( -7.935 0.000 5.316) 9.551 3.126 ( 7.935 0.000 5.316) 9.551 3.197 ( -6.506 0.000 -1.206) 6.617 3.197 ( 6.506 0.000 -1.206) 6.617 3.429 ( -0.695 0.000 -3.858) 3.920 3.429 ( 0.695 0.000 -3.858) 3.920 3.664 ( -4.422 0.000 -1.580) 4.696 3.664 ( 4.422 0.000 -1.580) 4.696 3.847 ( -1.397 0.000 -0.545) 1.500 3.847 ( 1.397 0.000 -0.545) 1.500 4.146 ( -2.294 0.000 2.046) 3.074 4.146 ( 2.294 0.000 2.046) 3.074 4.344 ( -9.277 0.000 0.847) 9.316 4.344 ( 9.277 0.000 0.847) 9.316 4.500 ( -4.127 0.000 -2.879) 5.032 4.500 ( 4.127 0.000 -2.879) 5.032 4.563 ( -0.259 0.000 0.269) 0.373 4.563 ( 0.259 0.000 0.269) 0.373 4.887 ( -0.540 0.000 -0.801) 0.966 4.887 ( 0.540 0.000 -0.801) 0.966 5.248 ( -0.818 0.000 2.563) 2.690 5.248 ( 0.818 0.000 2.563) 2.690 5.465 ( -0.816 0.000 -2.507) 2.637 5.465 ( 0.816 0.000 -2.507) 2.637 5.674 ( -0.612 0.000 -0.134) 0.627 5.674 ( 0.612 0.000 -0.134) 0.627 7.483 ( -0.569 0.000 1.121) 1.257 7.483 ( 0.569 0.000 1.121) 1.257 7.691 ( -2.023 0.000 -1.927) 2.794 7.691 ( 2.023 0.000 -1.927) 2.794 8.289 ( -0.665 0.000 0.925) 1.139 8.289 ( 0.665 0.000 0.925) 1.139 8.352 ( -0.296 0.000 0.877) 0.926 8.352 ( 0.296 0.000 0.877) 0.926 9.136 ( -1.404 0.000 0.051) 1.405 9.136 ( 1.404 0.000 0.051) 1.405 9.373 ( -2.397 0.000 -0.984) 2.591 9.373 ( 2.397 0.000 -0.984) 2.591 ======================= Grid point 253 (51/60) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -2.887 -2.887 19.317) 19.743 1.876 ( 4.199 4.199 19.164) 20.063 2.175 ( 0.672 0.672 0.652) 1.153 2.250 ( 0.993 0.993 -2.413) 2.792 2.274 ( -2.438 -2.438 -13.382) 13.819 2.384 ( 3.939 3.939 -10.180) 11.604 2.418 ( 0.741 0.741 0.439) 1.136 2.516 ( 0.032 0.032 -3.398) 3.398 2.654 ( -2.398 -2.398 1.994) 3.934 2.726 ( 0.001 0.001 0.492) 0.492 2.914 ( 12.542 12.542 17.095) 24.634 3.265 ( 8.837 8.837 -9.176) 15.505 3.335 ( -3.143 -3.143 -1.062) 4.570 3.416 ( -1.251 -1.251 1.366) 2.235 3.487 ( -1.072 -1.072 0.341) 1.554 3.631 ( 2.450 2.450 -0.691) 3.533 3.684 ( -6.937 -6.937 10.871) 14.642 3.800 ( -4.390 -4.390 1.039) 6.294 3.926 ( -4.297 -4.297 -1.455) 6.249 4.048 ( -6.032 -6.032 -8.736) 12.211 4.102 ( -2.171 -2.171 -6.291) 7.000 4.263 ( -4.108 -4.108 1.038) 5.902 4.330 ( -0.807 -0.807 0.946) 1.483 4.367 ( -0.329 -0.329 0.030) 0.466 4.544 ( -2.030 -2.030 4.655) 5.468 4.655 ( -1.287 -1.287 -0.631) 1.926 4.683 ( -2.376 -2.376 -0.473) 3.394 4.794 ( 0.779 0.779 -2.179) 2.442 4.854 ( 2.290 2.290 3.411) 4.703 5.020 ( 1.765 1.765 -2.024) 3.214 5.029 ( -9.898 -9.898 0.256) 14.000 5.279 ( 2.602 2.602 3.616) 5.160 5.315 ( 0.230 0.230 0.586) 0.671 5.401 ( 3.182 3.182 -2.031) 4.938 5.482 ( 8.630 8.630 -0.334) 12.209 5.619 ( 5.132 5.132 -9.477) 11.937 7.386 ( 2.724 2.724 -0.767) 3.927 7.396 ( 3.043 3.043 -1.287) 4.492 7.578 ( -3.005 -3.005 0.935) 4.351 7.686 ( 1.702 1.702 0.470) 2.452 8.132 ( -0.124 -0.124 6.046) 6.049 8.307 ( 1.099 1.099 -4.345) 4.615 8.662 ( -7.818 -7.818 2.623) 11.364 8.772 ( -6.633 -6.633 0.161) 9.382 9.015 ( 0.491 0.491 0.904) 1.140 9.124 ( 4.111 4.111 1.451) 5.992 9.207 ( -1.062 -1.062 -0.729) 1.669 9.408 ( 4.214 4.214 -3.377) 6.850 ======================= Grid point 254 (52/60) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 1.229 1.983 14.378) 14.566 1.956 ( 2.354 6.034 8.104) 10.374 2.157 ( -1.263 -1.776 -2.088) 3.018 2.255 ( 3.663 1.588 -0.861) 4.084 2.319 ( 3.223 -1.946 -4.846) 6.137 2.390 ( -3.382 3.276 -3.240) 5.716 2.496 ( 1.789 0.271 -1.704) 2.486 2.513 ( 5.156 3.527 -2.166) 6.612 2.708 ( 6.600 -8.636 -0.215) 10.871 2.737 ( 2.485 -2.389 0.472) 3.479 3.138 ( 6.776 4.709 9.741) 12.766 3.293 ( -1.175 -1.205 0.078) 1.685 3.317 ( -2.689 0.030 -4.247) 5.026 3.414 ( -6.932 1.681 1.445) 7.278 3.464 ( 2.545 4.937 4.975) 7.457 3.521 ( -1.323 -1.485 2.880) 3.500 3.665 ( -5.163 -4.050 -0.148) 6.564 3.770 ( 2.309 -3.979 3.109) 5.552 3.788 ( -7.948 -5.764 -3.812) 10.532 3.956 ( -2.697 -1.883 -2.991) 4.446 4.039 ( -4.479 6.671 -7.485) 10.982 4.222 ( -0.572 -2.789 0.855) 2.973 4.269 ( -4.834 4.228 -0.320) 6.429 4.321 ( -0.323 0.223 -1.262) 1.321 4.509 ( -0.973 -3.328 2.502) 4.276 4.622 ( -1.946 0.132 0.869) 2.135 4.651 ( -6.049 -7.103 -0.048) 9.330 4.815 ( 0.892 0.275 -2.589) 2.753 4.848 ( 0.441 -2.627 0.791) 2.779 4.962 ( 2.168 -12.940 0.993) 13.157 4.991 ( -3.901 0.128 -1.643) 4.235 5.271 ( -3.661 1.599 1.717) 4.348 5.369 ( 4.691 2.090 -0.506) 5.161 5.468 ( 3.471 3.402 -2.754) 5.586 5.642 ( 7.431 8.556 0.757) 11.358 5.724 ( 5.010 9.424 -3.298) 11.171 7.447 ( 2.663 1.680 0.038) 3.149 7.469 ( 4.123 1.821 -1.943) 4.908 7.536 ( -0.618 -3.444 1.327) 3.742 7.710 ( 0.973 3.639 -0.409) 3.788 8.134 ( 0.433 -4.172 2.676) 4.975 8.329 ( 1.089 2.586 -0.658) 2.882 8.496 ( -8.650 -6.268 0.981) 10.727 8.617 ( -8.399 -1.497 1.252) 8.622 9.039 ( 1.764 -0.644 0.794) 2.039 9.154 ( 0.095 2.767 -1.209) 3.021 9.254 ( 4.182 -1.724 1.639) 4.811 9.459 ( 0.918 3.059 -3.332) 4.615 ======================= Grid point 255 (53/60) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 5.571 4.568 6.315) 9.580 1.921 ( -4.346 7.238 -4.668) 9.647 2.232 ( 6.586 -5.025 5.642) 10.024 2.292 ( -1.079 1.130 -0.568) 1.662 2.304 ( -2.107 2.572 0.654) 3.388 2.405 ( 3.839 -0.354 -2.969) 4.866 2.541 ( 2.913 1.630 1.156) 3.532 2.600 ( 2.980 2.684 -2.521) 4.736 2.831 ( 8.000 -7.500 3.593) 11.540 2.893 ( 10.803 -7.691 -1.710) 13.370 3.114 ( -4.683 1.105 4.398) 6.519 3.182 ( -9.630 2.216 -0.198) 9.884 3.250 ( -5.749 -1.935 2.470) 6.550 3.305 ( -4.800 0.801 -2.604) 5.520 3.493 ( -8.542 -3.829 -0.323) 9.367 3.528 ( -1.168 -0.878 1.437) 2.049 3.578 ( 7.757 2.378 2.050) 8.369 3.670 ( -1.732 -5.860 -7.217) 9.456 3.775 ( -2.940 0.824 0.186) 3.059 3.957 ( -4.206 4.389 -2.342) 6.514 3.983 ( 3.903 -3.676 0.123) 5.363 4.204 ( -4.207 0.203 1.837) 4.595 4.228 ( 3.136 0.996 3.153) 4.557 4.360 ( 2.544 -0.142 -4.365) 5.054 4.489 ( -2.243 -2.260 -0.718) 3.264 4.530 ( -0.302 -3.154 0.887) 3.290 4.586 ( -1.698 0.550 0.269) 1.805 4.814 ( -3.723 0.685 -0.929) 3.898 4.884 ( 0.816 -0.130 -0.610) 1.027 4.899 ( -2.494 2.640 -1.461) 3.915 5.015 ( 3.012 -13.177 0.992) 13.553 5.177 ( -5.352 -3.194 2.013) 6.550 5.455 ( 3.958 3.450 -1.458) 5.449 5.517 ( 1.305 3.826 -2.909) 4.980 5.758 ( 4.391 8.897 1.651) 10.058 5.796 ( 2.307 10.433 -0.002) 10.685 7.473 ( 0.637 0.224 1.191) 1.369 7.504 ( -0.118 1.020 -0.243) 1.055 7.596 ( 5.387 -1.549 -0.377) 5.618 7.724 ( 0.040 2.705 -2.149) 3.455 8.152 ( 1.651 -6.485 1.002) 6.767 8.323 ( -5.080 -2.590 0.922) 5.776 8.368 ( -0.974 0.276 0.934) 1.377 8.476 ( -5.806 1.039 0.956) 5.975 9.079 ( 2.243 -1.265 0.585) 2.641 9.147 ( -0.854 -0.475 -0.953) 1.366 9.332 ( 3.808 1.326 0.832) 4.117 9.449 ( -1.716 2.697 -2.621) 4.134 ======================= Grid point 256 (54/60) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -5.628 5.975 -1.163) 8.291 1.825 ( 5.628 5.975 -1.163) 8.291 2.261 ( -0.609 0.450 -0.439) 0.875 2.261 ( 0.609 0.450 -0.439) 0.875 2.392 ( -5.264 -1.439 3.427) 6.444 2.392 ( 5.264 -1.439 3.427) 6.444 2.608 ( -2.456 0.776 -1.141) 2.818 2.608 ( 2.456 0.776 -1.141) 2.818 2.990 ( -6.788 -3.545 2.945) 8.205 2.990 ( 6.788 -3.545 2.945) 8.205 3.112 ( -5.729 -0.171 2.713) 6.341 3.112 ( 5.729 -0.171 2.713) 6.341 3.134 ( -10.677 -4.263 -0.708) 11.518 3.134 ( 10.677 -4.263 -0.708) 11.518 3.454 ( -3.419 1.829 -5.001) 6.328 3.454 ( 3.419 1.829 -5.001) 6.328 3.673 ( -3.810 -0.571 -1.396) 4.098 3.673 ( 3.810 -0.571 -1.396) 4.098 3.818 ( -8.732 -2.126 -0.659) 9.011 3.818 ( 8.732 -2.126 -0.659) 9.011 4.097 ( -6.434 -4.141 1.780) 7.856 4.097 ( 6.434 -4.141 1.780) 7.856 4.304 ( -4.328 -1.798 -0.052) 4.687 4.304 ( 4.328 -1.798 -0.052) 4.687 4.548 ( -1.422 0.361 0.680) 1.617 4.548 ( 1.422 0.361 0.680) 1.617 4.638 ( -11.152 6.725 -1.200) 13.078 4.638 ( 11.152 6.725 -1.200) 13.078 4.894 ( -0.716 0.596 -1.124) 1.460 4.894 ( 0.716 0.596 -1.124) 1.460 5.084 ( -4.171 -10.028 1.495) 10.963 5.084 ( 4.171 -10.028 1.495) 10.963 5.513 ( -1.760 4.111 -2.238) 5.001 5.513 ( 1.760 4.111 -2.238) 5.001 5.810 ( -0.973 9.753 1.463) 9.910 5.810 ( 0.973 9.753 1.463) 9.910 7.490 ( -1.057 0.761 1.096) 1.703 7.490 ( 1.057 0.761 1.096) 1.703 7.690 ( -3.709 -0.076 -1.958) 4.195 7.690 ( 3.709 -0.076 -1.958) 4.195 8.212 ( -4.736 -5.777 0.445) 7.483 8.212 ( 4.736 -5.777 0.445) 7.483 8.395 ( -2.701 2.315 1.301) 3.788 8.395 ( 2.701 2.315 1.301) 3.788 9.120 ( -1.908 -1.408 0.010) 2.372 9.120 ( 1.908 -1.408 0.010) 2.372 9.400 ( -3.135 2.485 -1.089) 4.147 9.400 ( 3.135 2.485 -1.089) 4.147 ======================= Grid point 263 (55/60) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 6.056 6.056 8.861) 12.323 2.037 ( 2.464 2.464 11.265) 11.792 2.190 ( -1.271 -1.271 -8.986) 9.164 2.240 ( 4.218 4.218 -2.195) 6.357 2.318 ( 1.280 1.280 0.599) 1.907 2.458 ( -2.023 -2.023 -3.603) 4.601 2.500 ( 1.952 1.952 1.746) 3.267 2.576 ( -0.528 -0.528 -0.294) 0.803 2.613 ( 6.443 6.443 -2.629) 9.483 2.701 ( -0.903 -0.903 -0.073) 1.279 3.184 ( -1.754 -1.754 5.568) 6.096 3.287 ( 0.755 0.755 0.893) 1.392 3.323 ( -1.087 -1.087 -3.997) 4.282 3.429 ( -3.563 -3.563 10.793) 11.911 3.431 ( -1.192 -1.192 -3.423) 3.815 3.484 ( -3.018 -3.018 1.412) 4.495 3.588 ( -6.174 -6.174 0.520) 8.747 3.697 ( 0.821 0.821 1.178) 1.654 3.704 ( -4.037 -4.037 -12.303) 13.563 4.021 ( 5.113 5.113 7.252) 10.241 4.061 ( -5.827 -5.827 -0.136) 8.241 4.202 ( 1.044 1.044 -7.147) 7.297 4.286 ( -4.948 -4.948 0.704) 7.033 4.287 ( 2.344 2.344 -1.656) 3.705 4.482 ( -0.040 -0.040 1.746) 1.747 4.547 ( -11.711 -11.711 1.496) 16.629 4.622 ( -2.447 -2.447 -0.957) 3.590 4.657 ( 2.732 2.732 2.662) 4.693 4.824 ( 0.544 0.544 -3.474) 3.558 4.916 ( -4.954 -4.954 -3.567) 7.862 4.927 ( 1.401 1.401 0.555) 2.058 5.334 ( 0.646 0.646 3.775) 3.884 5.430 ( 5.269 5.269 -2.255) 7.786 5.543 ( 4.085 4.085 -2.949) 6.486 5.787 ( 6.333 6.333 1.828) 9.141 5.889 ( 6.810 6.810 0.533) 9.645 7.480 ( -0.741 -0.741 1.234) 1.619 7.499 ( 2.755 2.755 -0.043) 3.896 7.513 ( 1.972 1.972 -2.220) 3.565 7.773 ( 2.570 2.570 -0.295) 3.647 8.050 ( -4.084 -4.084 0.762) 5.826 8.352 ( -4.707 -4.707 1.036) 6.737 8.383 ( -0.874 -0.874 0.894) 1.525 8.554 ( -4.358 -4.358 1.145) 6.268 9.040 ( 0.707 0.707 0.444) 1.094 9.153 ( -1.579 -1.579 -0.447) 2.277 9.298 ( 4.650 4.650 -0.053) 6.576 9.498 ( 0.890 0.890 -2.460) 2.763 ======================= Grid point 264 (56/60) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 7.001 9.640 3.687) 12.471 2.085 ( -4.182 8.274 -3.488) 9.905 2.132 ( 5.330 -4.316 3.692) 7.789 2.301 ( -2.589 -0.697 -0.086) 2.682 2.363 ( -3.484 2.200 -0.344) 4.135 2.396 ( 5.374 -0.314 -1.013) 5.478 2.542 ( 1.267 -1.528 1.360) 2.406 2.616 ( 1.675 -2.729 -0.948) 3.340 2.736 ( 7.814 -0.462 2.759) 8.300 2.798 ( 10.330 0.088 -2.841) 10.714 3.105 ( -5.656 -1.427 1.424) 6.005 3.215 ( -7.165 1.158 1.592) 7.431 3.252 ( -7.499 -0.095 5.660) 9.396 3.293 ( -9.139 -1.499 -0.794) 9.295 3.412 ( 1.610 -2.767 -5.131) 6.048 3.497 ( 3.732 -4.706 2.223) 6.404 3.556 ( -1.420 -0.388 -4.927) 5.142 3.635 ( 2.706 0.677 -5.053) 5.772 3.731 ( -1.879 -4.576 -1.768) 5.253 3.935 ( -1.809 -1.605 0.947) 2.597 4.014 ( -10.441 -0.053 0.866) 10.477 4.156 ( -7.792 -5.295 1.552) 9.548 4.191 ( 3.134 -3.701 0.854) 4.924 4.318 ( -5.146 -6.111 -0.275) 7.994 4.471 ( 9.055 -0.860 -2.226) 9.364 4.513 ( 2.186 0.208 0.666) 2.295 4.587 ( -1.499 -0.596 -0.396) 1.661 4.744 ( -0.811 -3.891 3.449) 5.263 4.831 ( 2.498 0.446 -2.364) 3.468 4.870 ( 0.670 -2.383 -3.472) 4.264 4.960 ( 3.054 3.454 -0.231) 4.616 5.266 ( -6.912 7.778 3.816) 11.083 5.542 ( 5.185 5.185 -1.716) 7.531 5.607 ( 2.078 5.094 -2.705) 6.130 5.893 ( 4.708 4.872 2.595) 7.255 5.972 ( 1.772 6.829 2.664) 7.542 7.482 ( 1.254 0.927 1.239) 1.992 7.533 ( 0.173 1.961 -0.100) 1.971 7.581 ( 4.935 0.012 -1.606) 5.190 7.782 ( -2.543 3.364 -1.435) 4.455 8.011 ( 1.184 -8.004 0.156) 8.093 8.219 ( -7.111 -6.354 -0.108) 9.537 8.400 ( 0.978 1.358 2.279) 2.827 8.474 ( -3.525 -1.014 1.038) 3.812 9.062 ( 1.484 -0.375 0.224) 1.547 9.123 ( -1.505 -1.553 -0.300) 2.184 9.387 ( 4.211 3.720 -0.649) 5.657 9.494 ( -1.171 1.812 -1.967) 2.920 ======================= Grid point 265 (57/60) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -6.107 9.301 -1.116) 11.183 1.979 ( 6.107 9.301 -1.116) 11.183 2.239 ( -3.702 -2.865 0.078) 4.682 2.239 ( 3.702 -2.865 0.078) 4.682 2.375 ( -4.396 -0.544 2.576) 5.124 2.375 ( 4.396 -0.544 2.576) 5.124 2.602 ( -3.149 -1.383 -1.370) 3.702 2.602 ( 3.149 -1.383 -1.370) 3.702 2.940 ( -11.149 -0.337 3.639) 11.733 2.940 ( 11.149 -0.337 3.639) 11.733 3.020 ( -11.878 -4.808 -1.128) 12.863 3.020 ( 11.878 -4.808 -1.128) 12.863 3.175 ( -2.067 4.032 1.676) 4.831 3.175 ( 2.067 4.032 1.676) 4.831 3.478 ( -4.349 0.249 -6.946) 8.199 3.478 ( 4.349 0.249 -6.946) 8.199 3.616 ( -7.532 -4.281 0.028) 8.663 3.616 ( 7.532 -4.281 0.028) 8.663 3.788 ( -10.646 -1.081 -1.293) 10.779 3.788 ( 10.646 -1.081 -1.293) 10.779 4.008 ( -6.775 -5.082 1.313) 8.570 4.008 ( 6.775 -5.082 1.313) 8.570 4.250 ( -2.667 -5.616 0.528) 6.240 4.250 ( 2.667 -5.616 0.528) 6.240 4.551 ( -1.603 -0.010 0.228) 1.619 4.551 ( 1.603 -0.010 0.228) 1.619 4.645 ( -7.211 -3.482 -1.481) 8.143 4.645 ( 7.211 -3.482 -1.481) 8.143 4.875 ( -0.973 -1.544 -1.229) 2.200 4.875 ( 0.973 -1.544 -1.229) 2.200 5.095 ( -9.685 9.319 2.688) 13.706 5.095 ( 9.685 9.319 2.688) 13.706 5.611 ( -1.779 5.706 -2.067) 6.324 5.611 ( 1.779 5.706 -2.067) 6.324 5.964 ( -2.339 5.470 3.127) 6.721 5.964 ( 2.339 5.470 3.127) 6.721 7.515 ( -1.728 1.997 1.026) 2.833 7.515 ( 1.728 1.997 1.026) 2.833 7.689 ( -5.915 -0.003 -1.988) 6.240 7.689 ( 5.915 -0.003 -1.988) 6.240 8.090 ( -5.963 -6.677 -0.291) 8.957 8.090 ( 5.963 -6.677 -0.291) 8.957 8.424 ( -1.737 0.641 1.755) 2.551 8.424 ( 1.737 0.641 1.755) 2.551 9.093 ( -1.635 -1.193 -0.033) 2.024 9.093 ( 1.635 -1.193 -0.033) 2.024 9.455 ( -2.812 2.914 -1.333) 4.264 9.455 ( 2.812 2.914 -1.333) 4.264 ======================= Grid point 273 (58/60) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 9.862 9.862 1.950) 14.082 2.083 ( 0.915 0.915 2.645) 2.944 2.191 ( 1.674 1.674 -4.378) 4.977 2.243 ( -4.665 -4.665 0.487) 6.615 2.332 ( -3.593 -3.593 0.759) 5.138 2.452 ( 4.510 4.510 -1.078) 6.468 2.501 ( -2.226 -2.226 1.749) 3.602 2.600 ( 0.406 0.406 -3.004) 3.058 2.739 ( 3.657 3.657 2.116) 5.587 2.905 ( 7.559 7.559 -0.564) 10.706 3.083 ( -3.440 -3.440 1.870) 5.213 3.107 ( -7.694 -7.694 0.277) 10.885 3.239 ( -0.362 -0.362 3.528) 3.565 3.341 ( -3.219 -3.219 -0.647) 4.599 3.357 ( 2.413 2.413 1.530) 3.740 3.434 ( 0.957 0.957 -4.840) 5.026 3.559 ( -1.466 -1.466 -9.266) 9.495 3.651 ( -3.940 -3.940 -0.399) 5.586 3.668 ( 3.742 3.742 -1.643) 5.541 3.877 ( -2.565 -2.565 0.695) 3.693 3.973 ( -6.016 -6.016 0.781) 8.544 4.018 ( -8.103 -8.103 0.930) 11.497 4.115 ( -7.779 -7.779 0.177) 11.003 4.124 ( -3.085 -3.085 -0.101) 4.364 4.526 ( 1.149 1.149 -0.180) 1.635 4.539 ( 5.603 5.603 -2.126) 8.204 4.571 ( -0.976 -0.976 -0.597) 1.504 4.699 ( -2.002 -2.002 1.361) 3.142 4.832 ( -0.087 -0.087 -2.713) 2.716 4.866 ( -0.076 -0.076 -1.254) 1.259 5.100 ( 10.070 10.070 2.423) 14.445 5.359 ( 0.566 0.566 4.975) 5.039 5.646 ( 5.151 5.151 -1.904) 7.530 5.693 ( 3.240 3.240 -2.582) 5.259 5.961 ( 2.829 2.829 3.554) 5.351 6.045 ( 0.730 0.730 4.173) 4.299 7.520 ( 2.856 2.856 1.763) 4.407 7.583 ( 1.489 1.489 1.098) 2.375 7.585 ( 1.973 1.973 -3.338) 4.351 7.842 ( -5.866 -5.866 -0.526) 8.312 7.864 ( 1.912 1.912 -1.673) 3.180 8.091 ( -6.675 -6.675 -0.876) 9.480 8.415 ( 0.450 0.450 2.633) 2.709 8.448 ( -1.423 -1.423 1.359) 2.429 9.063 ( 0.443 0.443 0.087) 0.632 9.097 ( -1.190 -1.190 -0.161) 1.690 9.457 ( 3.194 3.194 -1.196) 4.673 9.515 ( 0.278 0.278 -1.770) 1.813 ======================= Grid point 274 (59/60) ======================= q-point: (-0.50 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -4.339 1.832 0.895) 4.794 2.124 ( 4.339 1.832 0.895) 4.794 2.207 ( -2.355 2.718 -1.126) 3.768 2.207 ( 2.355 2.718 -1.126) 3.768 2.354 ( -7.387 -0.458 1.253) 7.506 2.354 ( 7.387 -0.458 1.253) 7.506 2.580 ( -3.568 -1.382 -2.509) 4.575 2.580 ( 3.568 -1.382 -2.509) 4.575 2.886 ( -10.394 -3.997 2.302) 11.371 2.886 ( 10.394 -3.997 2.302) 11.371 3.040 ( -5.407 4.945 0.716) 7.363 3.040 ( 5.407 4.945 0.716) 7.363 3.249 ( -2.483 3.004 0.469) 3.925 3.249 ( 2.483 3.004 0.469) 3.925 3.450 ( -2.419 -2.544 -3.086) 4.674 3.450 ( 2.419 -2.544 -3.086) 4.674 3.553 ( -4.180 -2.256 -3.541) 5.925 3.553 ( 4.180 -2.256 -3.541) 5.925 3.787 ( -8.613 1.494 -0.822) 8.780 3.787 ( 8.613 1.494 -0.822) 8.780 3.902 ( -4.639 -5.367 1.088) 7.177 3.902 ( 4.639 -5.367 1.088) 7.177 4.077 ( -1.353 -10.154 -0.250) 10.247 4.077 ( 1.353 -10.154 -0.250) 10.247 4.550 ( -1.170 0.041 -0.545) 1.292 4.550 ( 1.170 0.041 -0.545) 1.292 4.640 ( -4.297 2.153 -0.732) 4.861 4.640 ( 4.297 2.153 -0.732) 4.861 4.848 ( -1.376 -1.503 -1.779) 2.705 4.848 ( 1.376 -1.503 -1.779) 2.705 5.284 ( -7.667 8.290 4.514) 12.161 5.284 ( 7.667 8.290 4.514) 12.161 5.714 ( -1.361 4.405 -2.142) 5.083 5.714 ( 1.361 4.405 -2.142) 5.083 6.017 ( -2.810 0.513 4.336) 5.192 6.017 ( 2.810 0.513 4.336) 5.192 7.568 ( -1.664 3.217 1.139) 3.797 7.568 ( 1.664 3.217 1.139) 3.797 7.688 ( -7.234 -0.212 -1.844) 7.469 7.688 ( 7.234 -0.212 -1.844) 7.469 7.966 ( -6.124 -5.590 -1.411) 8.411 7.966 ( 6.124 -5.590 -1.411) 8.411 8.426 ( -0.781 -0.234 2.116) 2.268 8.426 ( 0.781 -0.234 2.116) 2.268 9.077 ( -0.883 -0.516 -0.035) 1.023 9.077 ( 0.883 -0.516 -0.035) 1.023 9.503 ( -1.522 1.854 -1.536) 2.848 9.503 ( 1.522 1.854 -1.536) 2.848 ======================= Grid point 287 (60/60) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -0.000 -0.000 0.293) 0.293 2.114 ( 0.000 0.000 0.293) 0.293 2.244 ( 0.000 0.000 3.133) 3.133 2.244 ( 0.000 0.000 3.133) 3.133 2.390 ( -0.000 -0.000 -3.851) 3.851 2.390 ( 0.000 0.000 -3.851) 3.851 2.541 ( 0.000 0.000 -2.158) 2.158 2.541 ( 0.000 0.000 -2.158) 2.158 2.848 ( 0.000 0.000 2.389) 2.389 2.848 ( 0.000 0.000 2.389) 2.389 3.105 ( 0.000 0.000 1.957) 1.957 3.105 ( 0.000 0.000 1.957) 1.957 3.272 ( 0.000 0.000 -1.663) 1.663 3.272 ( 0.000 0.000 -1.663) 1.663 3.431 ( -0.000 -0.000 -0.799) 0.799 3.431 ( 0.000 0.000 -0.799) 0.799 3.517 ( 0.000 0.000 -4.027) 4.027 3.517 ( 0.000 0.000 -4.027) 4.027 3.829 ( -0.000 -0.000 -1.474) 1.474 3.829 ( 0.000 0.000 -1.474) 1.474 3.842 ( -0.000 -0.000 1.421) 1.421 3.842 ( 0.000 0.000 1.421) 1.421 3.946 ( 0.000 0.000 -0.960) 0.960 3.946 ( 0.000 0.000 -0.960) 0.960 4.551 ( 0.000 0.000 -0.705) 0.705 4.551 ( 0.000 0.000 -0.705) 0.705 4.671 ( -0.000 -0.000 -0.157) 0.157 4.671 ( 0.000 0.000 -0.157) 0.157 4.828 ( 0.000 0.000 -2.257) 2.257 4.828 ( 0.000 0.000 -2.257) 2.257 5.371 ( 0.000 0.000 5.213) 5.213 5.371 ( 0.000 0.000 5.213) 5.213 5.761 ( 0.000 0.000 -2.297) 2.297 5.761 ( 0.000 0.000 -2.297) 2.297 6.014 ( 0.000 0.000 4.859) 4.859 6.014 ( 0.000 0.000 4.859) 4.859 7.612 ( 0.000 0.000 1.634) 1.634 7.612 ( 0.000 0.000 1.634) 1.634 7.682 ( -0.000 -0.000 -1.747) 1.747 7.682 ( 0.000 0.000 -1.747) 1.747 7.904 ( 0.000 0.000 -2.374) 2.374 7.904 ( 0.000 0.000 -2.374) 2.374 8.422 ( 0.000 0.000 2.258) 2.258 8.422 ( 0.000 0.000 2.258) 2.258 9.072 ( 0.000 0.000 -0.029) 0.029 9.072 ( 0.000 0.000 -0.029) 0.029 9.522 ( 0.000 0.000 -1.607) 1.607 9.522 ( 0.000 0.000 -1.607) 1.607 =================== 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 3/21504 10.0 2895.783 2895.783 1711.366 0.000 0.000 0.000 3/21504 20.0 614.333 614.333 512.241 -0.000 0.000 0.000 3/21504 30.0 202.915 202.915 162.441 -0.000 0.000 0.000 3/21504 40.0 102.936 102.936 80.195 -0.000 0.000 0.000 3/21504 50.0 65.748 65.748 50.436 -0.000 0.000 0.000 3/21504 60.0 47.460 47.460 36.053 -0.000 0.000 0.000 3/21504 70.0 36.806 36.806 27.778 0.000 0.000 0.000 3/21504 80.0 29.918 29.918 22.479 0.000 0.000 0.000 3/21504 90.0 25.144 25.144 18.834 0.000 0.000 0.000 3/21504 100.0 21.665 21.665 16.193 0.000 0.000 0.000 3/21504 110.0 19.029 19.029 14.200 0.000 0.000 0.000 3/21504 120.0 16.969 16.969 12.648 0.000 0.000 0.000 3/21504 130.0 15.318 15.318 11.407 0.000 0.000 0.000 3/21504 140.0 13.967 13.967 10.394 0.000 0.000 0.000 3/21504 150.0 12.840 12.840 9.550 0.000 0.000 0.000 3/21504 160.0 11.887 11.887 8.837 0.000 0.000 0.000 3/21504 170.0 11.071 11.071 8.227 0.000 0.000 0.000 3/21504 180.0 10.363 10.363 7.699 0.000 0.000 0.000 3/21504 190.0 9.743 9.743 7.236 0.000 0.000 0.000 3/21504 200.0 9.195 9.195 6.828 0.000 0.000 0.000 3/21504 210.0 8.708 8.708 6.465 0.000 0.000 0.000 3/21504 220.0 8.272 8.272 6.140 0.000 0.000 0.000 3/21504 230.0 7.879 7.879 5.847 0.000 0.000 0.000 3/21504 240.0 7.522 7.522 5.582 0.000 0.000 0.000 3/21504 250.0 7.198 7.198 5.340 0.000 0.000 0.000 3/21504 260.0 6.901 6.901 5.120 0.000 0.000 0.000 3/21504 270.0 6.628 6.628 4.917 0.000 0.000 0.000 3/21504 280.0 6.377 6.377 4.730 0.000 0.000 0.000 3/21504 290.0 6.145 6.145 4.557 0.000 0.000 0.000 3/21504 300.0 5.929 5.929 4.397 0.000 0.000 0.000 3/21504 310.0 5.728 5.728 4.248 0.000 0.000 0.000 3/21504 320.0 5.541 5.541 4.109 0.000 0.000 0.000 3/21504 330.0 5.366 5.366 3.979 0.000 0.000 0.000 3/21504 340.0 5.202 5.202 3.857 0.000 0.000 0.000 3/21504 350.0 5.048 5.048 3.742 0.000 0.000 0.000 3/21504 360.0 4.903 4.903 3.635 0.000 0.000 0.000 3/21504 370.0 4.766 4.766 3.533 0.000 0.000 0.000 3/21504 380.0 4.637 4.637 3.437 0.000 0.000 0.000 3/21504 390.0 4.515 4.515 3.346 0.000 0.000 0.000 3/21504 400.0 4.399 4.399 3.260 0.000 0.000 0.000 3/21504 410.0 4.289 4.289 3.179 0.000 0.000 0.000 3/21504 420.0 4.184 4.184 3.101 0.000 0.000 0.000 3/21504 430.0 4.085 4.085 3.027 0.000 0.000 0.000 3/21504 440.0 3.990 3.990 2.957 0.000 0.000 0.000 3/21504 450.0 3.899 3.899 2.890 0.000 0.000 0.000 3/21504 460.0 3.813 3.813 2.826 0.000 0.000 0.000 3/21504 470.0 3.730 3.730 2.764 0.000 0.000 0.000 3/21504 480.0 3.651 3.651 2.706 0.000 0.000 0.000 3/21504 490.0 3.576 3.576 2.650 0.000 0.000 0.000 3/21504 500.0 3.503 3.503 2.596 0.000 0.000 0.000 3/21504 510.0 3.433 3.433 2.544 0.000 0.000 0.000 3/21504 520.0 3.367 3.367 2.494 0.000 0.000 0.000 3/21504 530.0 3.302 3.302 2.447 0.000 0.000 0.000 3/21504 540.0 3.240 3.240 2.401 0.000 0.000 0.000 3/21504 550.0 3.181 3.181 2.357 0.000 0.000 0.000 3/21504 560.0 3.123 3.123 2.314 0.000 0.000 0.000 3/21504 570.0 3.068 3.068 2.273 0.000 0.000 0.000 3/21504 580.0 3.015 3.015 2.233 0.000 0.000 0.000 3/21504 590.0 2.963 2.963 2.195 0.000 0.000 0.000 3/21504 600.0 2.913 2.913 2.158 0.000 0.000 0.000 3/21504 610.0 2.865 2.865 2.122 0.000 0.000 0.000 3/21504 620.0 2.818 2.818 2.088 0.000 0.000 0.000 3/21504 630.0 2.773 2.773 2.054 0.000 0.000 0.000 3/21504 640.0 2.730 2.730 2.022 0.000 0.000 0.000 3/21504 650.0 2.687 2.687 1.991 0.000 0.000 0.000 3/21504 660.0 2.646 2.646 1.960 0.000 0.000 0.000 3/21504 670.0 2.607 2.607 1.931 0.000 0.000 0.000 3/21504 680.0 2.568 2.568 1.902 0.000 0.000 0.000 3/21504 690.0 2.531 2.531 1.875 0.000 0.000 0.000 3/21504 700.0 2.494 2.494 1.848 0.000 0.000 0.000 3/21504 710.0 2.459 2.459 1.821 0.000 0.000 0.000 3/21504 720.0 2.425 2.425 1.796 0.000 0.000 0.000 3/21504 730.0 2.391 2.391 1.771 0.000 0.000 0.000 3/21504 740.0 2.359 2.359 1.747 0.000 0.000 0.000 3/21504 750.0 2.327 2.327 1.724 0.000 0.000 0.000 3/21504 760.0 2.297 2.297 1.701 0.000 0.000 0.000 3/21504 770.0 2.267 2.267 1.679 0.000 0.000 0.000 3/21504 780.0 2.237 2.237 1.657 0.000 0.000 0.000 3/21504 790.0 2.209 2.209 1.636 0.000 0.000 0.000 3/21504 800.0 2.181 2.181 1.616 0.000 0.000 0.000 3/21504 810.0 2.154 2.154 1.596 0.000 0.000 0.000 3/21504 820.0 2.128 2.128 1.576 0.000 0.000 0.000 3/21504 830.0 2.102 2.102 1.557 0.000 0.000 0.000 3/21504 840.0 2.077 2.077 1.538 0.000 0.000 0.000 3/21504 850.0 2.053 2.053 1.520 0.000 0.000 0.000 3/21504 860.0 2.029 2.029 1.503 0.000 0.000 0.000 3/21504 870.0 2.005 2.005 1.485 0.000 0.000 0.000 3/21504 880.0 1.983 1.983 1.468 0.000 0.000 0.000 3/21504 890.0 1.960 1.960 1.452 0.000 0.000 0.000 3/21504 900.0 1.938 1.938 1.436 0.000 0.000 0.000 3/21504 910.0 1.917 1.917 1.420 0.000 0.000 0.000 3/21504 920.0 1.896 1.896 1.404 0.000 0.000 0.000 3/21504 930.0 1.876 1.876 1.389 0.000 0.000 0.000 3/21504 940.0 1.856 1.856 1.374 0.000 0.000 0.000 3/21504 950.0 1.836 1.836 1.360 0.000 0.000 0.000 3/21504 960.0 1.817 1.817 1.346 0.000 0.000 0.000 3/21504 970.0 1.798 1.798 1.332 0.000 0.000 0.000 3/21504 980.0 1.780 1.780 1.318 0.000 0.000 0.000 3/21504 990.0 1.762 1.762 1.305 0.000 0.000 0.000 3/21504 1000.0 1.744 1.744 1.292 0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:07:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|