----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:32:34]------------------------- 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: P-42_1c (114) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.888873310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.888873310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.020330180000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.42607082850626 22.990 2 Na 0.00000000000000 0.50000000000000 0.57392917149374 22.990 3 Na 0.00000000000000 0.50000000000000 0.07392917149374 22.990 4 Na 0.50000000000000 0.00000000000000 0.92607082850626 22.990 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *7 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 8 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 *9 S 0.65406958096978 0.30927509987230 0.16783208654511 32.065 10 S 0.30927509987230 0.34593041903022 0.83216791345489 32.065 11 S 0.69072490012770 0.65406958096978 0.83216791345489 32.065 12 S 0.84593041903022 0.80927509987230 0.33216791345489 32.065 13 S 0.15406958096978 0.19072490012770 0.33216791345489 32.065 14 S 0.34593041903022 0.69072490012770 0.16783208654511 32.065 15 S 0.80927509987230 0.15406958096978 0.66783208654511 32.065 16 S 0.19072490012770 0.84593041903022 0.66783208654511 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.888873310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.888873310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.020330180000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.42607082850626 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.57392917149374 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.07392917149374 22.990 > 3 4 Na 0.50000000000000 0.00000000000000 0.92607082850626 22.990 > 4 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 6 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 6 *7 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 7 8 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 8 *9 S 0.65406958096978 0.30927509987230 0.16783208654511 32.065 > 9 10 S 0.30927509987230 0.34593041903022 0.83216791345489 32.065 > 10 11 S 0.69072490012770 0.65406958096978 0.83216791345489 32.065 > 11 12 S 0.84593041903022 0.80927509987230 0.33216791345489 32.065 > 12 13 S 0.15406958096978 0.19072490012770 0.33216791345489 32.065 > 13 14 S 0.34593041903022 0.69072490012770 0.16783208654511 32.065 > 14 15 S 0.80927509987230 0.15406958096978 0.66783208654511 32.065 > 15 16 S 0.19072490012770 0.84593041903022 0.66783208654511 32.065 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.777746620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.777746620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.040660360000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.21303541425313 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.21303541425313 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.21303541425313 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.21303541425313 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.71303541425313 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.71303541425313 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.71303541425313 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.71303541425313 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.28696458574687 22.990 > 2 10 Na 0.50000000000000 0.25000000000000 0.28696458574687 22.990 > 2 11 Na 0.00000000000000 0.75000000000000 0.28696458574687 22.990 > 2 12 Na 0.50000000000000 0.75000000000000 0.28696458574687 22.990 > 2 13 Na 0.00000000000000 0.25000000000000 0.78696458574687 22.990 > 2 14 Na 0.50000000000000 0.25000000000000 0.78696458574687 22.990 > 2 15 Na 0.00000000000000 0.75000000000000 0.78696458574687 22.990 > 2 16 Na 0.50000000000000 0.75000000000000 0.78696458574687 22.990 > 2 17 Na 0.00000000000000 0.25000000000000 0.03696458574687 22.990 > 3 18 Na 0.50000000000000 0.25000000000000 0.03696458574687 22.990 > 3 19 Na 0.00000000000000 0.75000000000000 0.03696458574687 22.990 > 3 20 Na 0.50000000000000 0.75000000000000 0.03696458574687 22.990 > 3 21 Na 0.00000000000000 0.25000000000000 0.53696458574687 22.990 > 3 22 Na 0.50000000000000 0.25000000000000 0.53696458574687 22.990 > 3 23 Na 0.00000000000000 0.75000000000000 0.53696458574687 22.990 > 3 24 Na 0.50000000000000 0.75000000000000 0.53696458574687 22.990 > 3 25 Na 0.25000000000000 0.00000000000000 0.46303541425313 22.990 > 4 26 Na 0.75000000000000 0.00000000000000 0.46303541425313 22.990 > 4 27 Na 0.25000000000000 0.50000000000000 0.46303541425313 22.990 > 4 28 Na 0.75000000000000 0.50000000000000 0.46303541425313 22.990 > 4 29 Na 0.25000000000000 0.00000000000000 0.96303541425313 22.990 > 4 30 Na 0.75000000000000 0.00000000000000 0.96303541425313 22.990 > 4 31 Na 0.25000000000000 0.50000000000000 0.96303541425313 22.990 > 4 32 Na 0.75000000000000 0.50000000000000 0.96303541425313 22.990 > 4 *33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 5 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 5 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 5 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 5 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 5 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 41 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 6 42 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 6 43 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 6 44 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 6 45 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 6 46 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 6 47 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 6 48 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 6 *49 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 7 50 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 7 51 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 7 52 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 7 53 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 7 54 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 7 55 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 7 56 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 7 57 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 8 58 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 8 59 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 8 60 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 8 61 P 0.25000000000000 0.25000000000000 0.50000000000000 30.974 > 8 62 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 > 8 63 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 > 8 64 P 0.75000000000000 0.75000000000000 0.50000000000000 30.974 > 8 *65 S 0.32703479048489 0.15463754993615 0.08391604327256 32.065 > 9 66 S 0.82703479048489 0.15463754993615 0.08391604327256 32.065 > 9 67 S 0.32703479048489 0.65463754993615 0.08391604327256 32.065 > 9 68 S 0.82703479048489 0.65463754993615 0.08391604327256 32.065 > 9 69 S 0.32703479048489 0.15463754993615 0.58391604327256 32.065 > 9 70 S 0.82703479048489 0.15463754993615 0.58391604327256 32.065 > 9 71 S 0.32703479048489 0.65463754993615 0.58391604327256 32.065 > 9 72 S 0.82703479048489 0.65463754993615 0.58391604327256 32.065 > 9 73 S 0.15463754993615 0.17296520951511 0.41608395672744 32.065 > 10 74 S 0.65463754993615 0.17296520951511 0.41608395672744 32.065 > 10 75 S 0.15463754993615 0.67296520951511 0.41608395672744 32.065 > 10 76 S 0.65463754993615 0.67296520951511 0.41608395672744 32.065 > 10 77 S 0.15463754993615 0.17296520951511 0.91608395672744 32.065 > 10 78 S 0.65463754993615 0.17296520951511 0.91608395672744 32.065 > 10 79 S 0.15463754993615 0.67296520951511 0.91608395672744 32.065 > 10 80 S 0.65463754993615 0.67296520951511 0.91608395672744 32.065 > 10 81 S 0.34536245006385 0.32703479048489 0.41608395672744 32.065 > 11 82 S 0.84536245006385 0.32703479048489 0.41608395672744 32.065 > 11 83 S 0.34536245006385 0.82703479048489 0.41608395672744 32.065 > 11 84 S 0.84536245006385 0.82703479048489 0.41608395672744 32.065 > 11 85 S 0.34536245006385 0.32703479048489 0.91608395672744 32.065 > 11 86 S 0.84536245006385 0.32703479048489 0.91608395672744 32.065 > 11 87 S 0.34536245006385 0.82703479048489 0.91608395672744 32.065 > 11 88 S 0.84536245006385 0.82703479048489 0.91608395672744 32.065 > 11 89 S 0.42296520951511 0.40463754993615 0.16608395672744 32.065 > 12 90 S 0.92296520951511 0.40463754993615 0.16608395672744 32.065 > 12 91 S 0.42296520951511 0.90463754993615 0.16608395672744 32.065 > 12 92 S 0.92296520951511 0.90463754993615 0.16608395672744 32.065 > 12 93 S 0.42296520951511 0.40463754993615 0.66608395672744 32.065 > 12 94 S 0.92296520951511 0.40463754993615 0.66608395672744 32.065 > 12 95 S 0.42296520951511 0.90463754993615 0.66608395672744 32.065 > 12 96 S 0.92296520951511 0.90463754993615 0.66608395672744 32.065 > 12 97 S 0.07703479048489 0.09536245006385 0.16608395672744 32.065 > 13 98 S 0.57703479048489 0.09536245006385 0.16608395672744 32.065 > 13 99 S 0.07703479048489 0.59536245006385 0.16608395672744 32.065 > 13 100 S 0.57703479048489 0.59536245006385 0.16608395672744 32.065 > 13 101 S 0.07703479048489 0.09536245006385 0.66608395672744 32.065 > 13 102 S 0.57703479048489 0.09536245006385 0.66608395672744 32.065 > 13 103 S 0.07703479048489 0.59536245006385 0.66608395672744 32.065 > 13 104 S 0.57703479048489 0.59536245006385 0.66608395672744 32.065 > 13 105 S 0.17296520951511 0.34536245006385 0.08391604327256 32.065 > 14 106 S 0.67296520951511 0.34536245006385 0.08391604327256 32.065 > 14 107 S 0.17296520951511 0.84536245006385 0.08391604327256 32.065 > 14 108 S 0.67296520951511 0.84536245006385 0.08391604327256 32.065 > 14 109 S 0.17296520951511 0.34536245006385 0.58391604327256 32.065 > 14 110 S 0.67296520951511 0.34536245006385 0.58391604327256 32.065 > 14 111 S 0.17296520951511 0.84536245006385 0.58391604327256 32.065 > 14 112 S 0.67296520951511 0.84536245006385 0.58391604327256 32.065 > 14 113 S 0.40463754993615 0.07703479048489 0.33391604327256 32.065 > 15 114 S 0.90463754993615 0.07703479048489 0.33391604327256 32.065 > 15 115 S 0.40463754993615 0.57703479048489 0.33391604327256 32.065 > 15 116 S 0.90463754993615 0.57703479048489 0.33391604327256 32.065 > 15 117 S 0.40463754993615 0.07703479048489 0.83391604327256 32.065 > 15 118 S 0.90463754993615 0.07703479048489 0.83391604327256 32.065 > 15 119 S 0.40463754993615 0.57703479048489 0.83391604327256 32.065 > 15 120 S 0.90463754993615 0.57703479048489 0.83391604327256 32.065 > 15 121 S 0.09536245006385 0.42296520951511 0.33391604327256 32.065 > 16 122 S 0.59536245006385 0.42296520951511 0.33391604327256 32.065 > 16 123 S 0.09536245006385 0.92296520951511 0.33391604327256 32.065 > 16 124 S 0.59536245006385 0.92296520951511 0.33391604327256 32.065 > 16 125 S 0.09536245006385 0.42296520951511 0.83391604327256 32.065 > 16 126 S 0.59536245006385 0.42296520951511 0.83391604327256 32.065 > 16 127 S 0.09536245006385 0.92296520951511 0.83391604327256 32.065 > 16 128 S 0.59536245006385 0.92296520951511 0.83391604327256 32.065 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3304739 0.0000000 0.0000000 0.0000000 4.3304739 0.0000000 0.0000000 0.0000000 4.2883246 -------------------------- Born effective charges -------------------------- 1 Na 1.3950074 -0.0417356 -0.0000000 0.1016941 1.0740090 0.0000000 0.0000000 0.0000000 1.0531464 2 Na 1.0740090 -0.1016941 -0.0000000 0.0417356 1.3950074 0.0000000 0.0000000 0.0000000 1.0531464 3 Na 1.3950074 0.0417356 -0.0000000 -0.1016941 1.0740090 0.0000000 0.0000000 0.0000000 1.0531464 4 Na 1.0740090 0.1016941 -0.0000000 -0.0417356 1.3950074 0.0000000 0.0000000 0.0000000 1.0531464 5 Na 1.1123964 0.0261870 -0.0000000 -0.0261870 1.1123964 0.0000000 0.0000000 0.0000000 1.4632513 6 Na 1.1123964 -0.0261870 -0.0000000 0.0261870 1.1123964 0.0000000 0.0000000 0.0000000 1.4632513 7 P 2.7534993 -0.0137276 -0.0000000 0.0137276 2.7534993 0.0000000 0.0000000 0.0000000 2.7007901 8 P 2.7534993 0.0137276 -0.0000000 -0.0137276 2.7534993 0.0000000 0.0000000 0.0000000 2.7007901 9 S -1.4339434 0.3381997 -0.2376464 0.2890647 -1.7335127 0.3836103 -0.2384057 0.3680126 -1.5675836 10 S -1.7335127 -0.2890647 -0.3836103 -0.3381997 -1.4339434 -0.2376464 -0.3680126 -0.2384057 -1.5675836 11 S -1.7335127 -0.2890647 0.3836103 -0.3381997 -1.4339434 0.2376464 0.3680126 0.2384057 -1.5675836 12 S -1.4339434 -0.3381997 -0.2376464 -0.2890647 -1.7335127 -0.3836103 -0.2384057 -0.3680126 -1.5675836 13 S -1.4339434 -0.3381997 0.2376464 -0.2890647 -1.7335127 0.3836103 0.2384057 0.3680126 -1.5675836 14 S -1.4339434 0.3381997 0.2376464 0.2890647 -1.7335127 -0.3836103 0.2384057 -0.3680126 -1.5675836 15 S -1.7335127 0.2890647 0.3836103 0.3381997 -1.4339434 -0.2376464 0.3680126 -0.2384057 -1.5675836 16 S -1.7335127 0.2890647 -0.3836103 0.3381997 -1.4339434 0.2376464 -0.3680126 0.2384057 -1.5675836 ---------------------------------------------------------------------------- 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: 1208 Number of blocks in projector: 1208 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: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (1208, 1188), data: False |-- (156, 152), data: True |-- (268, 262), data: True |-- (304, 298), data: True |-- (480, 476), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.614 Solver_block: 200 / 240 - Time: 1.609 Solver_block: 240 / 240 - Time: 0.709 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.960 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 1208 Number of blocks in projector: 1208 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: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (1208, 1188), data: False |-- (156, 152), data: True |-- (268, 262), data: True |-- (304, 298), data: True |-- (480, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:32:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:32:50]------------------------- 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: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.888873310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.888873310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.020330180000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.42607082850626 22.990 2 Na 0.00000000000000 0.50000000000000 0.57392917149374 22.990 3 Na 0.00000000000000 0.50000000000000 0.07392917149374 22.990 4 Na 0.50000000000000 0.00000000000000 0.92607082850626 22.990 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 7 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 8 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 9 S 0.65406958096978 0.30927509987230 0.16783208654511 32.065 10 S 0.30927509987230 0.34593041903022 0.83216791345489 32.065 11 S 0.69072490012770 0.65406958096978 0.83216791345489 32.065 12 S 0.84593041903022 0.80927509987230 0.33216791345489 32.065 13 S 0.15406958096978 0.19072490012770 0.33216791345489 32.065 14 S 0.34593041903022 0.69072490012770 0.16783208654511 32.065 15 S 0.80927509987230 0.15406958096978 0.66783208654511 32.065 16 S 0.19072490012770 0.84593041903022 0.66783208654511 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.777746620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.777746620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.040660360000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.21303541425313 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.21303541425313 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.21303541425313 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.21303541425313 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.71303541425313 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.71303541425313 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.71303541425313 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.71303541425313 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.28696458574687 22.990 > 9 10 Na 0.50000000000000 0.25000000000000 0.28696458574687 22.990 > 9 11 Na 0.00000000000000 0.75000000000000 0.28696458574687 22.990 > 9 12 Na 0.50000000000000 0.75000000000000 0.28696458574687 22.990 > 9 13 Na 0.00000000000000 0.25000000000000 0.78696458574687 22.990 > 9 14 Na 0.50000000000000 0.25000000000000 0.78696458574687 22.990 > 9 15 Na 0.00000000000000 0.75000000000000 0.78696458574687 22.990 > 9 16 Na 0.50000000000000 0.75000000000000 0.78696458574687 22.990 > 9 17 Na 0.00000000000000 0.25000000000000 0.03696458574687 22.990 > 17 18 Na 0.50000000000000 0.25000000000000 0.03696458574687 22.990 > 17 19 Na 0.00000000000000 0.75000000000000 0.03696458574687 22.990 > 17 20 Na 0.50000000000000 0.75000000000000 0.03696458574687 22.990 > 17 21 Na 0.00000000000000 0.25000000000000 0.53696458574687 22.990 > 17 22 Na 0.50000000000000 0.25000000000000 0.53696458574687 22.990 > 17 23 Na 0.00000000000000 0.75000000000000 0.53696458574687 22.990 > 17 24 Na 0.50000000000000 0.75000000000000 0.53696458574687 22.990 > 17 25 Na 0.25000000000000 0.00000000000000 0.46303541425313 22.990 > 25 26 Na 0.75000000000000 0.00000000000000 0.46303541425313 22.990 > 25 27 Na 0.25000000000000 0.50000000000000 0.46303541425313 22.990 > 25 28 Na 0.75000000000000 0.50000000000000 0.46303541425313 22.990 > 25 29 Na 0.25000000000000 0.00000000000000 0.96303541425313 22.990 > 25 30 Na 0.75000000000000 0.00000000000000 0.96303541425313 22.990 > 25 31 Na 0.25000000000000 0.50000000000000 0.96303541425313 22.990 > 25 32 Na 0.75000000000000 0.50000000000000 0.96303541425313 22.990 > 25 33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 33 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 33 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 33 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 33 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 33 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 33 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 33 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 33 41 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 41 42 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 41 43 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 41 44 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 41 45 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 41 46 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 41 47 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 41 48 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 41 49 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 49 50 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 49 51 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 49 52 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 49 53 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 49 54 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 49 55 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 49 56 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 49 57 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 57 58 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 57 59 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 57 60 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 57 61 P 0.25000000000000 0.25000000000000 0.50000000000000 30.974 > 57 62 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 > 57 63 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 > 57 64 P 0.75000000000000 0.75000000000000 0.50000000000000 30.974 > 57 65 S 0.32703479048489 0.15463754993615 0.08391604327256 32.065 > 65 66 S 0.82703479048489 0.15463754993615 0.08391604327256 32.065 > 65 67 S 0.32703479048489 0.65463754993615 0.08391604327256 32.065 > 65 68 S 0.82703479048489 0.65463754993615 0.08391604327256 32.065 > 65 69 S 0.32703479048489 0.15463754993615 0.58391604327256 32.065 > 65 70 S 0.82703479048489 0.15463754993615 0.58391604327256 32.065 > 65 71 S 0.32703479048489 0.65463754993615 0.58391604327256 32.065 > 65 72 S 0.82703479048489 0.65463754993615 0.58391604327256 32.065 > 65 73 S 0.15463754993615 0.17296520951511 0.41608395672744 32.065 > 73 74 S 0.65463754993615 0.17296520951511 0.41608395672744 32.065 > 73 75 S 0.15463754993615 0.67296520951511 0.41608395672744 32.065 > 73 76 S 0.65463754993615 0.67296520951511 0.41608395672744 32.065 > 73 77 S 0.15463754993615 0.17296520951511 0.91608395672744 32.065 > 73 78 S 0.65463754993615 0.17296520951511 0.91608395672744 32.065 > 73 79 S 0.15463754993615 0.67296520951511 0.91608395672744 32.065 > 73 80 S 0.65463754993615 0.67296520951511 0.91608395672744 32.065 > 73 81 S 0.34536245006385 0.32703479048489 0.41608395672744 32.065 > 81 82 S 0.84536245006385 0.32703479048489 0.41608395672744 32.065 > 81 83 S 0.34536245006385 0.82703479048489 0.41608395672744 32.065 > 81 84 S 0.84536245006385 0.82703479048489 0.41608395672744 32.065 > 81 85 S 0.34536245006385 0.32703479048489 0.91608395672744 32.065 > 81 86 S 0.84536245006385 0.32703479048489 0.91608395672744 32.065 > 81 87 S 0.34536245006385 0.82703479048489 0.91608395672744 32.065 > 81 88 S 0.84536245006385 0.82703479048489 0.91608395672744 32.065 > 81 89 S 0.42296520951511 0.40463754993615 0.16608395672744 32.065 > 89 90 S 0.92296520951511 0.40463754993615 0.16608395672744 32.065 > 89 91 S 0.42296520951511 0.90463754993615 0.16608395672744 32.065 > 89 92 S 0.92296520951511 0.90463754993615 0.16608395672744 32.065 > 89 93 S 0.42296520951511 0.40463754993615 0.66608395672744 32.065 > 89 94 S 0.92296520951511 0.40463754993615 0.66608395672744 32.065 > 89 95 S 0.42296520951511 0.90463754993615 0.66608395672744 32.065 > 89 96 S 0.92296520951511 0.90463754993615 0.66608395672744 32.065 > 89 97 S 0.07703479048489 0.09536245006385 0.16608395672744 32.065 > 97 98 S 0.57703479048489 0.09536245006385 0.16608395672744 32.065 > 97 99 S 0.07703479048489 0.59536245006385 0.16608395672744 32.065 > 97 100 S 0.57703479048489 0.59536245006385 0.16608395672744 32.065 > 97 101 S 0.07703479048489 0.09536245006385 0.66608395672744 32.065 > 97 102 S 0.57703479048489 0.09536245006385 0.66608395672744 32.065 > 97 103 S 0.07703479048489 0.59536245006385 0.66608395672744 32.065 > 97 104 S 0.57703479048489 0.59536245006385 0.66608395672744 32.065 > 97 105 S 0.17296520951511 0.34536245006385 0.08391604327256 32.065 > 105 106 S 0.67296520951511 0.34536245006385 0.08391604327256 32.065 > 105 107 S 0.17296520951511 0.84536245006385 0.08391604327256 32.065 > 105 108 S 0.67296520951511 0.84536245006385 0.08391604327256 32.065 > 105 109 S 0.17296520951511 0.34536245006385 0.58391604327256 32.065 > 105 110 S 0.67296520951511 0.34536245006385 0.58391604327256 32.065 > 105 111 S 0.17296520951511 0.84536245006385 0.58391604327256 32.065 > 105 112 S 0.67296520951511 0.84536245006385 0.58391604327256 32.065 > 105 113 S 0.40463754993615 0.07703479048489 0.33391604327256 32.065 > 113 114 S 0.90463754993615 0.07703479048489 0.33391604327256 32.065 > 113 115 S 0.40463754993615 0.57703479048489 0.33391604327256 32.065 > 113 116 S 0.90463754993615 0.57703479048489 0.33391604327256 32.065 > 113 117 S 0.40463754993615 0.07703479048489 0.83391604327256 32.065 > 113 118 S 0.90463754993615 0.07703479048489 0.83391604327256 32.065 > 113 119 S 0.40463754993615 0.57703479048489 0.83391604327256 32.065 > 113 120 S 0.90463754993615 0.57703479048489 0.83391604327256 32.065 > 113 121 S 0.09536245006385 0.42296520951511 0.33391604327256 32.065 > 121 122 S 0.59536245006385 0.42296520951511 0.33391604327256 32.065 > 121 123 S 0.09536245006385 0.92296520951511 0.33391604327256 32.065 > 121 124 S 0.59536245006385 0.92296520951511 0.33391604327256 32.065 > 121 125 S 0.09536245006385 0.42296520951511 0.83391604327256 32.065 > 121 126 S 0.59536245006385 0.42296520951511 0.83391604327256 32.065 > 121 127 S 0.09536245006385 0.92296520951511 0.83391604327256 32.065 > 121 128 S 0.59536245006385 0.92296520951511 0.83391604327256 32.065 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3304739 0.0000000 0.0000000 0.0000000 4.3304739 0.0000000 0.0000000 0.0000000 4.2883246 -------------------------- Born effective charges -------------------------- 1 Na 1.3950074 -0.0417356 -0.0000000 0.1016941 1.0740090 0.0000000 0.0000000 0.0000000 1.0531464 2 Na 1.0740090 -0.1016941 -0.0000000 0.0417356 1.3950074 0.0000000 0.0000000 0.0000000 1.0531464 3 Na 1.3950074 0.0417356 -0.0000000 -0.1016941 1.0740090 0.0000000 0.0000000 0.0000000 1.0531464 4 Na 1.0740090 0.1016941 -0.0000000 -0.0417356 1.3950074 0.0000000 0.0000000 0.0000000 1.0531464 5 Na 1.1123964 0.0261870 -0.0000000 -0.0261870 1.1123964 0.0000000 0.0000000 0.0000000 1.4632513 6 Na 1.1123964 -0.0261870 -0.0000000 0.0261870 1.1123964 0.0000000 0.0000000 0.0000000 1.4632513 7 P 2.7534993 -0.0137276 -0.0000000 0.0137276 2.7534993 0.0000000 0.0000000 0.0000000 2.7007901 8 P 2.7534993 0.0137276 -0.0000000 -0.0137276 2.7534993 0.0000000 0.0000000 0.0000000 2.7007901 9 S -1.4339434 0.3381997 -0.2376464 0.2890647 -1.7335127 0.3836103 -0.2384057 0.3680126 -1.5675836 10 S -1.7335127 -0.2890647 -0.3836103 -0.3381997 -1.4339434 -0.2376464 -0.3680126 -0.2384057 -1.5675836 11 S -1.7335127 -0.2890647 0.3836103 -0.3381997 -1.4339434 0.2376464 0.3680126 0.2384057 -1.5675836 12 S -1.4339434 -0.3381997 -0.2376464 -0.2890647 -1.7335127 -0.3836103 -0.2384057 -0.3680126 -1.5675836 13 S -1.4339434 -0.3381997 0.2376464 -0.2890647 -1.7335127 0.3836103 0.2384057 0.3680126 -1.5675836 14 S -1.4339434 0.3381997 0.2376464 0.2890647 -1.7335127 -0.3836103 0.2384057 -0.3680126 -1.5675836 15 S -1.7335127 0.2890647 0.3836103 0.3381997 -1.4339434 -0.2376464 0.3680126 -0.2384057 -1.5675836 16 S -1.7335127 0.2890647 -0.3836103 0.3381997 -1.4339434 0.2376464 -0.3680126 0.2384057 -1.5675836 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (xzy) -0.00000004 (xzy) -0.00000004 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (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 07:33:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:33:08]------------------------- 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: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.888873310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.888873310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.020330180000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.42607082850626 22.990 2 Na 0.00000000000000 0.50000000000000 0.57392917149374 22.990 3 Na 0.00000000000000 0.50000000000000 0.07392917149374 22.990 4 Na 0.50000000000000 0.00000000000000 0.92607082850626 22.990 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 7 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 8 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 9 S 0.65406958096978 0.30927509987230 0.16783208654511 32.065 10 S 0.30927509987230 0.34593041903022 0.83216791345489 32.065 11 S 0.69072490012770 0.65406958096978 0.83216791345489 32.065 12 S 0.84593041903022 0.80927509987230 0.33216791345489 32.065 13 S 0.15406958096978 0.19072490012770 0.33216791345489 32.065 14 S 0.34593041903022 0.69072490012770 0.16783208654511 32.065 15 S 0.80927509987230 0.15406958096978 0.66783208654511 32.065 16 S 0.19072490012770 0.84593041903022 0.66783208654511 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.777746620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.777746620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.040660360000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.21303541425313 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.21303541425313 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.21303541425313 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.21303541425313 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.71303541425313 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.71303541425313 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.71303541425313 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.71303541425313 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.28696458574687 22.990 > 9 10 Na 0.50000000000000 0.25000000000000 0.28696458574687 22.990 > 9 11 Na 0.00000000000000 0.75000000000000 0.28696458574687 22.990 > 9 12 Na 0.50000000000000 0.75000000000000 0.28696458574687 22.990 > 9 13 Na 0.00000000000000 0.25000000000000 0.78696458574687 22.990 > 9 14 Na 0.50000000000000 0.25000000000000 0.78696458574687 22.990 > 9 15 Na 0.00000000000000 0.75000000000000 0.78696458574687 22.990 > 9 16 Na 0.50000000000000 0.75000000000000 0.78696458574687 22.990 > 9 17 Na 0.00000000000000 0.25000000000000 0.03696458574687 22.990 > 17 18 Na 0.50000000000000 0.25000000000000 0.03696458574687 22.990 > 17 19 Na 0.00000000000000 0.75000000000000 0.03696458574687 22.990 > 17 20 Na 0.50000000000000 0.75000000000000 0.03696458574687 22.990 > 17 21 Na 0.00000000000000 0.25000000000000 0.53696458574687 22.990 > 17 22 Na 0.50000000000000 0.25000000000000 0.53696458574687 22.990 > 17 23 Na 0.00000000000000 0.75000000000000 0.53696458574687 22.990 > 17 24 Na 0.50000000000000 0.75000000000000 0.53696458574687 22.990 > 17 25 Na 0.25000000000000 0.00000000000000 0.46303541425313 22.990 > 25 26 Na 0.75000000000000 0.00000000000000 0.46303541425313 22.990 > 25 27 Na 0.25000000000000 0.50000000000000 0.46303541425313 22.990 > 25 28 Na 0.75000000000000 0.50000000000000 0.46303541425313 22.990 > 25 29 Na 0.25000000000000 0.00000000000000 0.96303541425313 22.990 > 25 30 Na 0.75000000000000 0.00000000000000 0.96303541425313 22.990 > 25 31 Na 0.25000000000000 0.50000000000000 0.96303541425313 22.990 > 25 32 Na 0.75000000000000 0.50000000000000 0.96303541425313 22.990 > 25 33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 33 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 33 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 33 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 33 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 33 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 33 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 33 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 33 41 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 41 42 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 41 43 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 41 44 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 41 45 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 41 46 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 41 47 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 41 48 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 41 49 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 49 50 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 49 51 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 49 52 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 49 53 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 49 54 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 49 55 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 49 56 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 49 57 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 57 58 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 57 59 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 57 60 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 57 61 P 0.25000000000000 0.25000000000000 0.50000000000000 30.974 > 57 62 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 > 57 63 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 > 57 64 P 0.75000000000000 0.75000000000000 0.50000000000000 30.974 > 57 65 S 0.32703479048489 0.15463754993615 0.08391604327256 32.065 > 65 66 S 0.82703479048489 0.15463754993615 0.08391604327256 32.065 > 65 67 S 0.32703479048489 0.65463754993615 0.08391604327256 32.065 > 65 68 S 0.82703479048489 0.65463754993615 0.08391604327256 32.065 > 65 69 S 0.32703479048489 0.15463754993615 0.58391604327256 32.065 > 65 70 S 0.82703479048489 0.15463754993615 0.58391604327256 32.065 > 65 71 S 0.32703479048489 0.65463754993615 0.58391604327256 32.065 > 65 72 S 0.82703479048489 0.65463754993615 0.58391604327256 32.065 > 65 73 S 0.15463754993615 0.17296520951511 0.41608395672744 32.065 > 73 74 S 0.65463754993615 0.17296520951511 0.41608395672744 32.065 > 73 75 S 0.15463754993615 0.67296520951511 0.41608395672744 32.065 > 73 76 S 0.65463754993615 0.67296520951511 0.41608395672744 32.065 > 73 77 S 0.15463754993615 0.17296520951511 0.91608395672744 32.065 > 73 78 S 0.65463754993615 0.17296520951511 0.91608395672744 32.065 > 73 79 S 0.15463754993615 0.67296520951511 0.91608395672744 32.065 > 73 80 S 0.65463754993615 0.67296520951511 0.91608395672744 32.065 > 73 81 S 0.34536245006385 0.32703479048489 0.41608395672744 32.065 > 81 82 S 0.84536245006385 0.32703479048489 0.41608395672744 32.065 > 81 83 S 0.34536245006385 0.82703479048489 0.41608395672744 32.065 > 81 84 S 0.84536245006385 0.82703479048489 0.41608395672744 32.065 > 81 85 S 0.34536245006385 0.32703479048489 0.91608395672744 32.065 > 81 86 S 0.84536245006385 0.32703479048489 0.91608395672744 32.065 > 81 87 S 0.34536245006385 0.82703479048489 0.91608395672744 32.065 > 81 88 S 0.84536245006385 0.82703479048489 0.91608395672744 32.065 > 81 89 S 0.42296520951511 0.40463754993615 0.16608395672744 32.065 > 89 90 S 0.92296520951511 0.40463754993615 0.16608395672744 32.065 > 89 91 S 0.42296520951511 0.90463754993615 0.16608395672744 32.065 > 89 92 S 0.92296520951511 0.90463754993615 0.16608395672744 32.065 > 89 93 S 0.42296520951511 0.40463754993615 0.66608395672744 32.065 > 89 94 S 0.92296520951511 0.40463754993615 0.66608395672744 32.065 > 89 95 S 0.42296520951511 0.90463754993615 0.66608395672744 32.065 > 89 96 S 0.92296520951511 0.90463754993615 0.66608395672744 32.065 > 89 97 S 0.07703479048489 0.09536245006385 0.16608395672744 32.065 > 97 98 S 0.57703479048489 0.09536245006385 0.16608395672744 32.065 > 97 99 S 0.07703479048489 0.59536245006385 0.16608395672744 32.065 > 97 100 S 0.57703479048489 0.59536245006385 0.16608395672744 32.065 > 97 101 S 0.07703479048489 0.09536245006385 0.66608395672744 32.065 > 97 102 S 0.57703479048489 0.09536245006385 0.66608395672744 32.065 > 97 103 S 0.07703479048489 0.59536245006385 0.66608395672744 32.065 > 97 104 S 0.57703479048489 0.59536245006385 0.66608395672744 32.065 > 97 105 S 0.17296520951511 0.34536245006385 0.08391604327256 32.065 > 105 106 S 0.67296520951511 0.34536245006385 0.08391604327256 32.065 > 105 107 S 0.17296520951511 0.84536245006385 0.08391604327256 32.065 > 105 108 S 0.67296520951511 0.84536245006385 0.08391604327256 32.065 > 105 109 S 0.17296520951511 0.34536245006385 0.58391604327256 32.065 > 105 110 S 0.67296520951511 0.34536245006385 0.58391604327256 32.065 > 105 111 S 0.17296520951511 0.84536245006385 0.58391604327256 32.065 > 105 112 S 0.67296520951511 0.84536245006385 0.58391604327256 32.065 > 105 113 S 0.40463754993615 0.07703479048489 0.33391604327256 32.065 > 113 114 S 0.90463754993615 0.07703479048489 0.33391604327256 32.065 > 113 115 S 0.40463754993615 0.57703479048489 0.33391604327256 32.065 > 113 116 S 0.90463754993615 0.57703479048489 0.33391604327256 32.065 > 113 117 S 0.40463754993615 0.07703479048489 0.83391604327256 32.065 > 113 118 S 0.90463754993615 0.07703479048489 0.83391604327256 32.065 > 113 119 S 0.40463754993615 0.57703479048489 0.83391604327256 32.065 > 113 120 S 0.90463754993615 0.57703479048489 0.83391604327256 32.065 > 113 121 S 0.09536245006385 0.42296520951511 0.33391604327256 32.065 > 121 122 S 0.59536245006385 0.42296520951511 0.33391604327256 32.065 > 121 123 S 0.09536245006385 0.92296520951511 0.33391604327256 32.065 > 121 124 S 0.59536245006385 0.92296520951511 0.33391604327256 32.065 > 121 125 S 0.09536245006385 0.42296520951511 0.83391604327256 32.065 > 121 126 S 0.59536245006385 0.42296520951511 0.83391604327256 32.065 > 121 127 S 0.09536245006385 0.92296520951511 0.83391604327256 32.065 > 121 128 S 0.59536245006385 0.92296520951511 0.83391604327256 32.065 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3304739 0.0000000 0.0000000 0.0000000 4.3304739 0.0000000 0.0000000 0.0000000 4.2883246 -------------------------- Born effective charges -------------------------- 1 Na 1.3950074 -0.0417356 -0.0000000 0.1016941 1.0740090 0.0000000 0.0000000 0.0000000 1.0531464 2 Na 1.0740090 -0.1016941 -0.0000000 0.0417356 1.3950074 0.0000000 0.0000000 0.0000000 1.0531464 3 Na 1.3950074 0.0417356 -0.0000000 -0.1016941 1.0740090 0.0000000 0.0000000 0.0000000 1.0531464 4 Na 1.0740090 0.1016941 -0.0000000 -0.0417356 1.3950074 0.0000000 0.0000000 0.0000000 1.0531464 5 Na 1.1123964 0.0261870 -0.0000000 -0.0261870 1.1123964 0.0000000 0.0000000 0.0000000 1.4632513 6 Na 1.1123964 -0.0261870 -0.0000000 0.0261870 1.1123964 0.0000000 0.0000000 0.0000000 1.4632513 7 P 2.7534993 -0.0137276 -0.0000000 0.0137276 2.7534993 0.0000000 0.0000000 0.0000000 2.7007901 8 P 2.7534993 0.0137276 -0.0000000 -0.0137276 2.7534993 0.0000000 0.0000000 0.0000000 2.7007901 9 S -1.4339434 0.3381997 -0.2376464 0.2890647 -1.7335127 0.3836103 -0.2384057 0.3680126 -1.5675836 10 S -1.7335127 -0.2890647 -0.3836103 -0.3381997 -1.4339434 -0.2376464 -0.3680126 -0.2384057 -1.5675836 11 S -1.7335127 -0.2890647 0.3836103 -0.3381997 -1.4339434 0.2376464 0.3680126 0.2384057 -1.5675836 12 S -1.4339434 -0.3381997 -0.2376464 -0.2890647 -1.7335127 -0.3836103 -0.2384057 -0.3680126 -1.5675836 13 S -1.4339434 -0.3381997 0.2376464 -0.2890647 -1.7335127 0.3836103 0.2384057 0.3680126 -1.5675836 14 S -1.4339434 0.3381997 0.2376464 0.2890647 -1.7335127 -0.3836103 0.2384057 -0.3680126 -1.5675836 15 S -1.7335127 0.2890647 0.3836103 0.3381997 -1.4339434 -0.2376464 0.3680126 -0.2384057 -1.5675836 16 S -1.7335127 0.2890647 -0.3836103 0.3381997 -1.4339434 0.2376464 -0.3680126 0.2384057 -1.5675836 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzy) -0.00000004 (xzy) -0.00000004 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 7 7 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: 0.60, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.858 ( -0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.337 ( -0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.839 ( -0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.894 ( 0.000 0.000 0.000) 0.000 5.894 ( 0.000 -0.000 0.000) 0.000 6.043 ( 0.000 0.000 0.000) 0.000 6.043 ( -0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.525 ( -0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 7.827 ( 0.000 -0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 8.145 ( 0.000 0.000 0.000) 0.000 8.145 ( 0.000 0.000 0.000) 0.000 8.207 ( -0.000 0.000 0.000) 0.000 8.207 ( 0.000 0.000 0.000) 0.000 11.904 ( 0.000 0.000 0.000) 0.000 11.956 ( -0.000 0.000 0.000) 0.000 15.458 ( 0.000 0.000 0.000) 0.000 15.481 ( 0.000 0.000 0.000) 0.000 15.481 ( 0.000 0.000 0.000) 0.000 16.414 ( 0.000 0.000 0.000) 0.000 16.458 ( 0.000 0.000 0.000) 0.000 16.458 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 21.285 0.000 0.000) 21.285 0.452 ( 20.159 0.000 0.000) 20.159 0.886 ( 10.419 0.000 0.000) 10.419 0.987 ( 38.650 0.000 0.000) 38.650 1.175 ( 24.298 0.000 0.000) 24.298 1.989 ( -6.377 0.000 0.000) 6.377 2.354 ( 0.473 0.000 0.000) 0.473 2.548 ( 3.988 0.000 0.000) 3.988 2.726 ( -5.544 0.000 0.000) 5.544 2.759 ( -3.299 0.000 0.000) 3.299 2.907 ( 4.555 0.000 0.000) 4.555 3.278 ( 0.887 0.000 0.000) 0.887 3.313 ( -0.675 0.000 0.000) 0.675 3.367 ( 2.617 0.000 0.000) 2.617 3.591 ( 4.872 0.000 0.000) 4.872 4.085 ( 3.408 0.000 0.000) 3.408 4.143 ( -6.553 0.000 0.000) 6.553 4.261 ( -9.081 0.000 0.000) 9.081 4.596 ( -6.585 0.000 0.000) 6.585 4.727 ( 0.107 0.000 0.000) 0.107 4.739 ( 3.375 0.000 0.000) 3.375 4.825 ( -1.270 0.000 0.000) 1.270 4.893 ( 5.887 0.000 0.000) 5.887 5.241 ( 0.226 0.000 0.000) 0.226 5.326 ( 0.626 0.000 0.000) 0.626 5.500 ( -0.261 0.000 0.000) 0.261 5.802 ( -13.891 0.000 0.000) 13.891 5.911 ( -0.500 0.000 0.000) 0.500 5.922 ( -19.671 0.000 0.000) 19.671 6.032 ( -1.065 0.000 0.000) 1.065 6.175 ( 1.465 0.000 0.000) 1.465 6.283 ( -0.553 0.000 0.000) 0.553 6.676 ( 11.642 0.000 0.000) 11.642 6.861 ( 14.893 0.000 0.000) 14.893 7.824 ( -0.236 0.000 0.000) 0.236 7.864 ( -0.768 0.000 0.000) 0.768 8.134 ( -1.030 0.000 0.000) 1.030 8.184 ( -1.495 0.000 0.000) 1.495 8.213 ( 0.520 0.000 0.000) 0.520 8.559 ( -4.343 0.000 0.000) 4.343 11.905 ( 0.133 0.000 0.000) 0.133 11.952 ( -0.301 0.000 0.000) 0.301 15.492 ( 3.304 0.000 0.000) 3.304 15.522 ( 3.813 0.000 0.000) 3.813 16.350 ( -5.720 0.000 0.000) 5.720 16.390 ( -4.705 0.000 0.000) 4.705 16.445 ( -0.378 0.000 0.000) 0.378 16.461 ( 0.220 0.000 0.000) 0.220 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 17.840 0.000 0.000) 17.840 0.823 ( 17.683 0.000 0.000) 17.683 0.992 ( 4.451 0.000 0.000) 4.451 1.708 ( 25.350 0.000 0.000) 25.350 1.783 ( 4.785 0.000 0.000) 4.785 1.877 ( 22.015 0.000 0.000) 22.015 2.367 ( 0.841 0.000 0.000) 0.841 2.587 ( -7.155 0.000 0.000) 7.155 2.633 ( 3.453 0.000 0.000) 3.453 2.694 ( -2.563 0.000 0.000) 2.563 3.023 ( 6.163 0.000 0.000) 6.163 3.136 ( -8.815 0.000 0.000) 8.815 3.439 ( 4.364 0.000 0.000) 4.364 3.453 ( 8.807 0.000 0.000) 8.807 3.718 ( 6.264 0.000 0.000) 6.264 3.995 ( -7.470 0.000 0.000) 7.470 4.064 ( -8.624 0.000 0.000) 8.624 4.184 ( 5.795 0.000 0.000) 5.795 4.421 ( -9.586 0.000 0.000) 9.586 4.666 ( -4.769 0.000 0.000) 4.769 4.783 ( -2.927 0.000 0.000) 2.927 4.809 ( 2.087 0.000 0.000) 2.087 5.025 ( 5.032 0.000 0.000) 5.032 5.182 ( -7.278 0.000 0.000) 7.278 5.333 ( 0.176 0.000 0.000) 0.176 5.441 ( -9.830 0.000 0.000) 9.830 5.555 ( -6.867 0.000 0.000) 6.867 5.566 ( -7.994 0.000 0.000) 7.994 5.922 ( 1.057 0.000 0.000) 1.057 6.013 ( -1.114 0.000 0.000) 1.114 6.198 ( 1.030 0.000 0.000) 1.030 6.268 ( -0.928 0.000 0.000) 0.928 6.932 ( 12.172 0.000 0.000) 12.172 7.125 ( 9.642 0.000 0.000) 9.642 7.820 ( -0.047 0.000 0.000) 0.047 7.846 ( -0.797 0.000 0.000) 0.797 8.104 ( -1.742 0.000 0.000) 1.742 8.140 ( -2.616 0.000 0.000) 2.616 8.228 ( 1.006 0.000 0.000) 1.006 8.442 ( -6.328 0.000 0.000) 6.328 11.910 ( 0.326 0.000 0.000) 0.326 11.944 ( -0.541 0.000 0.000) 0.541 15.595 ( 6.620 0.000 0.000) 6.620 15.636 ( 7.145 0.000 0.000) 7.145 16.188 ( -9.534 0.000 0.000) 9.534 16.237 ( -9.305 0.000 0.000) 9.305 16.451 ( 0.545 0.000 0.000) 0.545 16.466 ( 0.204 0.000 0.000) 0.204 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 5.959 0.000 0.000) 5.959 1.054 ( 0.911 0.000 0.000) 0.911 1.227 ( 18.418 0.000 0.000) 18.418 1.563 ( -13.874 0.000 0.000) 13.874 2.175 ( 18.218 0.000 0.000) 18.218 2.352 ( 4.897 0.000 0.000) 4.897 2.398 ( 2.821 0.000 0.000) 2.821 2.475 ( -1.732 0.000 0.000) 1.732 2.656 ( -1.677 0.000 0.000) 1.677 2.658 ( -1.153 0.000 0.000) 1.153 3.040 ( 3.179 0.000 0.000) 3.179 3.116 ( 0.832 0.000 0.000) 0.832 3.546 ( 5.594 0.000 0.000) 5.594 3.603 ( 2.935 0.000 0.000) 2.935 3.795 ( 0.845 0.000 0.000) 0.845 3.840 ( -5.766 0.000 0.000) 5.766 3.984 ( 2.750 0.000 0.000) 2.750 4.163 ( -11.000 0.000 0.000) 11.000 4.367 ( 7.688 0.000 0.000) 7.688 4.538 ( -7.565 0.000 0.000) 7.565 4.731 ( -0.122 0.000 0.000) 0.122 4.797 ( -3.780 0.000 0.000) 3.780 5.025 ( -3.369 0.000 0.000) 3.369 5.032 ( -4.362 0.000 0.000) 4.362 5.294 ( 0.103 0.000 0.000) 0.103 5.326 ( -1.226 0.000 0.000) 1.226 5.501 ( -0.102 0.000 0.000) 0.102 5.514 ( -1.046 0.000 0.000) 1.046 5.951 ( 1.603 0.000 0.000) 1.603 5.985 ( -1.582 0.000 0.000) 1.582 6.222 ( 1.192 0.000 0.000) 1.192 6.246 ( -1.131 0.000 0.000) 1.131 7.151 ( 8.156 0.000 0.000) 8.156 7.235 ( 0.609 0.000 0.000) 0.609 7.825 ( 0.476 0.000 0.000) 0.476 7.834 ( -0.397 0.000 0.000) 0.397 8.073 ( -0.861 0.000 0.000) 0.861 8.086 ( -2.113 0.000 0.000) 2.113 8.258 ( 2.066 0.000 0.000) 2.066 8.324 ( -4.527 0.000 0.000) 4.527 11.919 ( 0.534 0.000 0.000) 0.534 11.931 ( -0.631 0.000 0.000) 0.631 15.763 ( 9.376 0.000 0.000) 9.376 15.812 ( 9.643 0.000 0.000) 9.643 15.974 ( -10.662 0.000 0.000) 10.662 16.026 ( -10.636 0.000 0.000) 10.636 16.462 ( 0.433 0.000 0.000) 0.433 16.467 ( -0.081 0.000 0.000) 0.081 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 9.896 9.896 0.000) 13.994 0.734 ( 17.454 17.454 0.000) 24.684 1.099 ( 10.392 10.392 0.000) 14.697 1.280 ( 25.296 25.296 0.000) 35.775 1.338 ( 18.549 18.549 0.000) 26.232 1.947 ( -3.744 -3.744 0.000) 5.295 2.350 ( -0.851 -0.851 0.000) 1.204 2.657 ( -4.838 -4.838 0.000) 6.842 2.666 ( 6.430 6.430 0.000) 9.093 2.726 ( -3.120 -3.120 0.000) 4.412 2.882 ( 1.421 1.421 0.000) 2.009 3.281 ( -2.162 -2.162 0.000) 3.057 3.344 ( 4.053 4.053 0.000) 5.731 3.403 ( 4.030 4.030 0.000) 5.699 3.603 ( 1.906 1.906 0.000) 2.695 3.998 ( -1.735 -1.735 0.000) 2.453 4.130 ( -6.573 -6.573 0.000) 9.296 4.261 ( -0.587 -0.587 0.000) 0.830 4.564 ( -4.636 -4.636 0.000) 6.557 4.702 ( -2.000 -2.000 0.000) 2.828 4.766 ( 2.849 2.849 0.000) 4.029 4.802 ( -1.408 -1.408 0.000) 1.992 4.929 ( 3.425 3.425 0.000) 4.844 5.254 ( 0.620 0.620 0.000) 0.877 5.334 ( 0.242 0.242 0.000) 0.343 5.484 ( -2.678 -2.678 0.000) 3.787 5.612 ( -9.494 -9.494 0.000) 13.427 5.740 ( -10.074 -10.074 0.000) 14.247 5.859 ( -5.149 -5.149 0.000) 7.282 5.997 ( -5.961 -5.961 0.000) 8.430 6.303 ( 5.661 5.661 0.000) 8.006 6.495 ( 5.220 5.220 0.000) 7.383 6.762 ( 7.750 7.750 0.000) 10.960 6.797 ( 6.252 6.252 0.000) 8.841 7.841 ( 0.461 0.461 0.000) 0.652 7.855 ( -0.653 -0.653 0.000) 0.923 8.161 ( -1.879 -1.879 0.000) 2.658 8.193 ( 1.654 1.654 0.000) 2.338 8.208 ( 0.127 0.127 0.000) 0.179 8.491 ( -5.200 -5.200 0.000) 7.354 11.906 ( 0.133 0.133 0.000) 0.188 11.950 ( -0.271 -0.271 0.000) 0.383 15.527 ( 3.291 3.291 0.000) 4.654 15.543 ( 2.691 2.691 0.000) 3.806 16.301 ( -4.971 -4.971 0.000) 7.030 16.367 ( -4.350 -4.350 0.000) 6.152 16.417 ( -0.371 -0.371 0.000) 0.524 16.447 ( -0.861 -0.861 0.000) 1.217 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 16.040 -1.311 0.000) 16.094 1.043 ( 11.124 18.590 0.000) 21.664 1.248 ( 6.587 13.958 0.000) 15.434 1.752 ( 2.977 -1.564 0.000) 3.363 1.812 ( 22.676 9.594 0.000) 24.622 1.972 ( 20.116 8.890 0.000) 21.993 2.335 ( -0.232 -3.326 0.000) 3.334 2.546 ( -5.323 -2.917 0.000) 6.070 2.651 ( -2.942 -3.496 0.000) 4.569 2.725 ( 0.654 8.372 0.000) 8.398 3.019 ( 8.126 -2.101 0.000) 8.394 3.176 ( -6.958 2.225 0.000) 7.306 3.456 ( 6.547 2.789 0.000) 7.116 3.511 ( 5.262 5.998 0.000) 7.979 3.694 ( 6.263 -1.452 0.000) 6.430 3.974 ( -1.810 -1.327 0.000) 2.245 3.980 ( -5.915 -5.105 0.000) 7.814 4.250 ( 0.528 2.557 0.000) 2.611 4.409 ( -8.840 -1.679 0.000) 8.998 4.634 ( -4.580 -2.740 0.000) 5.337 4.762 ( -2.000 -2.055 0.000) 2.867 4.827 ( 1.052 1.989 0.000) 2.250 5.010 ( 2.456 -0.863 0.000) 2.604 5.200 ( -7.893 1.078 0.000) 7.966 5.299 ( -10.697 -11.190 0.000) 15.480 5.323 ( -1.792 -3.213 0.000) 3.679 5.525 ( -1.443 -1.245 0.000) 1.906 5.532 ( -4.887 -2.319 0.000) 5.409 5.823 ( -0.633 -10.353 0.000) 10.373 5.876 ( -4.101 -4.327 0.000) 5.962 6.384 ( 2.657 10.662 0.000) 10.988 6.478 ( -1.880 14.562 0.000) 14.682 6.960 ( 10.278 2.839 0.000) 10.663 7.046 ( 11.411 -4.586 0.000) 12.298 7.839 ( -0.392 0.377 0.000) 0.544 7.844 ( -0.384 0.191 0.000) 0.429 8.103 ( -3.059 -1.415 0.000) 3.371 8.178 ( -3.197 3.601 0.000) 4.815 8.218 ( 0.960 -0.678 0.000) 1.175 8.379 ( -5.044 -5.766 0.000) 7.660 11.911 ( 0.308 0.113 0.000) 0.328 11.942 ( -0.485 -0.184 0.000) 0.519 15.623 ( 5.951 2.412 0.000) 6.421 15.640 ( 6.467 0.933 0.000) 6.534 16.156 ( -8.527 -3.184 0.000) 9.102 16.217 ( -9.210 -2.231 0.000) 9.476 16.423 ( 0.446 -2.631 0.000) 2.668 16.437 ( -0.204 -1.880 0.000) 1.891 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 11.413 -1.283 0.000) 11.485 1.129 ( -2.578 8.066 0.000) 8.468 1.430 ( 10.296 14.143 0.000) 17.494 1.632 ( -8.656 7.443 0.000) 11.416 2.214 ( 12.960 3.267 0.000) 13.365 2.305 ( 1.486 -3.657 0.000) 3.947 2.399 ( 7.125 0.970 0.000) 7.191 2.488 ( 0.652 1.329 0.000) 1.480 2.618 ( 1.496 -1.262 0.000) 1.958 2.722 ( -3.000 3.678 0.000) 4.746 3.044 ( 0.852 -0.559 0.000) 1.019 3.132 ( -1.742 -0.881 0.000) 1.952 3.559 ( 3.161 2.254 0.000) 3.883 3.605 ( 1.152 2.296 0.000) 2.569 3.810 ( 6.590 3.238 0.000) 7.342 3.931 ( -1.377 3.837 0.000) 4.077 3.970 ( 3.756 -0.246 0.000) 3.764 4.142 ( -10.726 -1.131 0.000) 10.785 4.375 ( 5.793 0.222 0.000) 5.797 4.518 ( -6.608 -2.076 0.000) 6.926 4.713 ( -1.302 -1.471 0.000) 1.964 4.778 ( -5.868 -1.480 0.000) 6.051 4.964 ( -2.168 -5.190 0.000) 5.625 5.009 ( -6.751 -3.117 0.000) 7.436 5.233 ( 3.203 -4.957 0.000) 5.902 5.297 ( -2.167 -3.007 0.000) 3.707 5.497 ( 0.095 -0.351 0.000) 0.364 5.507 ( -0.738 -0.496 0.000) 0.889 5.816 ( 0.055 -9.430 0.000) 9.430 5.827 ( -1.104 -7.581 0.000) 7.661 6.425 ( 1.444 12.948 0.000) 13.029 6.450 ( -1.080 13.859 0.000) 13.901 7.146 ( 6.660 -0.088 0.000) 6.661 7.195 ( 2.487 -2.725 0.000) 3.689 7.836 ( 0.112 0.220 0.000) 0.247 7.839 ( -0.145 0.550 0.000) 0.569 8.057 ( -0.768 -1.718 0.000) 1.882 8.091 ( -3.935 0.195 0.000) 3.940 8.246 ( 1.783 -1.028 0.000) 2.058 8.295 ( -3.068 -2.533 0.000) 3.978 11.919 ( 0.488 0.047 0.000) 0.490 11.930 ( -0.568 -0.064 0.000) 0.572 15.773 ( 8.354 0.396 0.000) 8.363 15.803 ( 8.936 -0.161 0.000) 8.938 15.965 ( -9.403 -1.293 0.000) 9.491 16.010 ( -10.254 -1.206 0.000) 10.325 16.431 ( 0.275 -2.904 0.000) 2.917 16.435 ( -0.121 -2.569 0.000) 2.572 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 9.641 9.641 0.000) 13.634 1.377 ( -0.313 -0.313 0.000) 0.442 1.470 ( 17.655 17.655 0.000) 24.968 1.772 ( 4.685 4.685 0.000) 6.626 2.079 ( 12.509 12.509 0.000) 17.691 2.214 ( 12.886 12.886 0.000) 18.224 2.285 ( 1.005 1.005 0.000) 1.421 2.493 ( -1.395 -1.395 0.000) 1.973 2.567 ( -3.450 -3.450 0.000) 4.879 2.919 ( -1.170 -1.170 0.000) 1.654 2.925 ( 2.846 2.846 0.000) 4.026 3.156 ( -4.353 -4.353 0.000) 6.156 3.575 ( 7.254 7.254 0.000) 10.258 3.670 ( 2.147 2.147 0.000) 3.036 3.714 ( 9.967 9.967 0.000) 14.096 3.893 ( -2.143 -2.143 0.000) 3.031 3.949 ( -0.944 -0.944 0.000) 1.335 4.288 ( 1.629 1.629 0.000) 2.304 4.319 ( -6.431 -6.431 0.000) 9.095 4.562 ( -4.349 -4.349 0.000) 6.151 4.719 ( -1.704 -1.704 0.000) 2.410 4.872 ( 0.849 0.849 0.000) 1.200 5.004 ( -1.575 -1.575 0.000) 2.227 5.005 ( -13.400 -13.400 0.000) 18.950 5.164 ( -7.967 -7.967 0.000) 11.267 5.237 ( -1.980 -1.980 0.000) 2.800 5.490 ( -0.755 -0.755 0.000) 1.067 5.509 ( -0.620 -0.620 0.000) 0.876 5.685 ( -2.974 -2.974 0.000) 4.207 5.775 ( -4.670 -4.670 0.000) 6.604 6.568 ( 6.728 6.728 0.000) 9.514 6.687 ( 3.948 3.948 0.000) 5.584 7.049 ( 5.493 5.493 0.000) 7.768 7.053 ( 5.834 5.834 0.000) 8.250 7.836 ( -0.076 -0.076 0.000) 0.107 7.845 ( -0.326 -0.326 0.000) 0.461 8.048 ( -3.337 -3.337 0.000) 4.719 8.212 ( 0.210 0.210 0.000) 0.298 8.222 ( -7.063 -7.063 0.000) 9.989 8.241 ( 0.217 0.217 0.000) 0.306 11.914 ( 0.236 0.236 0.000) 0.334 11.936 ( -0.331 -0.331 0.000) 0.468 15.668 ( 2.870 2.870 0.000) 4.059 15.712 ( 5.180 5.180 0.000) 7.326 16.054 ( -6.516 -6.516 0.000) 9.215 16.131 ( -5.973 -5.973 0.000) 8.447 16.374 ( -1.410 -1.410 0.000) 1.994 16.403 ( -1.449 -1.449 0.000) 2.049 ======================= Grid point 17 (9/40) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 11.814 4.760 0.000) 12.737 1.246 ( -9.577 2.192 0.000) 9.825 1.760 ( 9.257 17.389 0.000) 19.700 1.859 ( 0.373 12.160 0.000) 12.166 2.224 ( 5.009 -1.438 0.000) 5.211 2.314 ( -2.158 4.405 0.000) 4.905 2.455 ( 7.341 4.045 0.000) 8.382 2.524 ( 1.426 1.247 0.000) 1.894 2.620 ( 10.778 2.845 0.000) 11.147 2.796 ( -4.837 2.608 0.000) 5.496 2.970 ( -2.637 -7.524 0.000) 7.973 3.028 ( -6.713 -7.222 0.000) 9.860 3.684 ( 2.841 8.639 0.000) 9.095 3.715 ( 2.574 6.855 0.000) 7.322 3.882 ( 2.674 3.249 0.000) 4.208 3.949 ( 4.150 -0.496 0.000) 4.179 3.991 ( 7.171 1.888 0.000) 7.416 4.143 ( -7.791 -0.552 0.000) 7.811 4.363 ( 4.132 -0.400 0.000) 4.152 4.461 ( -5.113 -3.017 0.000) 5.937 4.664 ( -3.402 -5.687 0.000) 6.627 4.736 ( -9.422 -2.031 0.000) 9.638 4.851 ( -0.551 -3.494 0.000) 3.537 4.910 ( -5.940 -5.292 0.000) 7.955 5.123 ( 3.774 -5.399 0.000) 6.587 5.199 ( -2.813 -5.969 0.000) 6.598 5.490 ( 0.328 -0.225 0.000) 0.397 5.498 ( -0.418 -0.432 0.000) 0.601 5.665 ( 0.539 -4.788 0.000) 4.818 5.698 ( -2.648 -4.875 0.000) 5.548 6.665 ( 2.944 9.334 0.000) 9.787 6.703 ( -0.873 9.175 0.000) 9.216 7.166 ( 3.939 2.232 0.000) 4.527 7.171 ( 3.760 1.100 0.000) 3.917 7.838 ( 0.158 0.037 0.000) 0.162 7.841 ( 0.031 -0.062 0.000) 0.070 7.998 ( -0.407 -3.816 0.000) 3.838 8.062 ( -6.318 -3.584 0.000) 7.264 8.225 ( 0.920 -0.801 0.000) 1.220 8.244 ( -0.674 -1.739 0.000) 1.865 11.921 ( 0.349 0.089 0.000) 0.360 11.928 ( -0.393 -0.119 0.000) 0.410 15.757 ( 5.715 -0.991 0.000) 5.800 15.836 ( 6.091 2.637 0.000) 6.637 15.904 ( -6.904 -4.198 0.000) 8.080 15.989 ( -7.255 -1.031 0.000) 7.328 16.365 ( 0.234 -2.867 0.000) 2.876 16.378 ( -0.957 -2.634 0.000) 2.802 ======================= Grid point 24 (10/40) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 5.801 5.801 0.000) 8.203 1.233 ( -2.991 -2.991 0.000) 4.230 2.043 ( 4.761 4.761 0.000) 6.734 2.043 ( 5.787 5.787 0.000) 8.183 2.280 ( 8.368 8.368 0.000) 11.835 2.418 ( 1.471 1.471 0.000) 2.080 2.498 ( 2.769 2.769 0.000) 3.916 2.567 ( 3.562 3.562 0.000) 5.038 2.739 ( -0.099 -0.099 0.000) 0.140 2.770 ( 0.699 0.699 0.000) 0.989 2.776 ( -8.056 -8.056 0.000) 11.393 2.898 ( -5.268 -5.268 0.000) 7.450 3.820 ( 4.149 4.149 0.000) 5.868 3.855 ( 5.113 5.113 0.000) 7.230 3.898 ( -0.549 -0.549 0.000) 0.777 4.009 ( 6.102 6.102 0.000) 8.630 4.038 ( -7.267 -7.267 0.000) 10.277 4.066 ( 2.860 2.860 0.000) 4.044 4.374 ( -0.737 -0.737 0.000) 1.042 4.459 ( -7.431 -7.431 0.000) 10.509 4.469 ( 4.410 4.410 0.000) 6.237 4.660 ( -9.521 -9.521 0.000) 13.465 4.816 ( 4.014 4.014 0.000) 5.677 4.891 ( -0.310 -0.310 0.000) 0.439 5.026 ( -2.149 -2.149 0.000) 3.040 5.079 ( -5.178 -5.178 0.000) 7.323 5.488 ( -0.015 -0.015 0.000) 0.022 5.490 ( -0.261 -0.261 0.000) 0.369 5.611 ( -0.758 -0.758 0.000) 1.073 5.626 ( -2.133 -2.133 0.000) 3.017 6.795 ( 3.318 3.318 0.000) 4.693 6.812 ( 1.785 1.785 0.000) 2.524 7.222 ( 2.432 2.432 0.000) 3.439 7.224 ( 2.251 2.251 0.000) 3.183 7.840 ( 0.637 0.637 0.000) 0.901 7.852 ( 0.540 0.540 0.000) 0.764 7.924 ( -2.011 -2.011 0.000) 2.844 7.964 ( -4.708 -4.708 0.000) 6.658 8.216 ( -0.039 -0.039 0.000) 0.055 8.223 ( -0.620 -0.620 0.000) 0.877 11.923 ( 0.127 0.127 0.000) 0.180 11.926 ( -0.141 -0.141 0.000) 0.200 15.756 ( 1.224 1.224 0.000) 1.731 15.811 ( -3.866 -3.866 0.000) 5.468 15.900 ( 3.008 3.008 0.000) 4.254 15.956 ( -2.207 -2.207 0.000) 3.121 16.327 ( -0.680 -0.680 0.000) 0.961 16.335 ( -1.358 -1.358 0.000) 1.920 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 0.000 12.057) 12.057 0.254 ( 0.000 0.000 12.057) 12.057 0.865 ( 0.000 0.000 41.238) 41.238 0.977 ( 0.000 0.000 10.355) 10.355 0.977 ( 0.000 0.000 10.355) 10.355 2.223 ( 0.000 0.000 -9.847) 9.847 2.223 ( 0.000 0.000 -9.847) 9.847 2.227 ( 0.000 0.000 15.389) 15.389 2.804 ( 0.000 0.000 0.866) 0.866 2.877 ( 0.000 0.000 0.134) 0.134 2.877 ( 0.000 0.000 0.134) 0.134 3.355 ( 0.000 0.000 2.752) 2.752 3.355 ( 0.000 0.000 2.752) 2.752 3.372 ( 0.000 0.000 6.643) 6.643 3.548 ( 0.000 0.000 1.004) 1.004 4.032 ( 0.000 0.000 -1.739) 1.739 4.032 ( 0.000 0.000 -1.739) 1.739 4.421 ( 0.000 0.000 4.101) 4.101 4.611 ( 0.000 0.000 -6.594) 6.594 4.671 ( 0.000 0.000 0.064) 0.064 4.671 ( 0.000 0.000 0.064) 0.064 4.858 ( 0.000 0.000 1.863) 1.863 4.858 ( 0.000 0.000 1.863) 1.863 5.169 ( 0.000 0.000 -7.250) 7.250 5.344 ( 0.000 0.000 -11.806) 11.806 5.655 ( 0.000 0.000 -20.548) 20.548 5.900 ( 0.000 0.000 0.562) 0.562 5.900 ( 0.000 0.000 0.562) 0.562 6.038 ( 0.000 0.000 -0.452) 0.452 6.038 ( 0.000 0.000 -0.452) 0.452 6.249 ( 0.000 0.000 9.882) 9.882 6.416 ( 0.000 0.000 8.023) 8.023 6.584 ( 0.000 0.000 5.378) 5.378 6.615 ( 0.000 0.000 -0.576) 0.576 7.877 ( 0.000 0.000 0.477) 0.477 8.135 ( 0.000 0.000 -0.913) 0.913 8.135 ( 0.000 0.000 -0.913) 0.913 8.207 ( 0.000 0.000 -3.865) 3.865 8.209 ( 0.000 0.000 0.128) 0.128 8.209 ( 0.000 0.000 0.128) 0.128 11.905 ( 0.000 0.000 0.168) 0.168 11.953 ( 0.000 0.000 -0.284) 0.284 15.517 ( 0.000 0.000 3.456) 3.456 15.517 ( 0.000 0.000 3.456) 3.456 16.386 ( 0.000 0.000 0.246) 0.246 16.399 ( 0.000 0.000 -5.611) 5.611 16.399 ( 0.000 0.000 -5.611) 5.611 16.414 ( 0.000 0.000 -0.022) 0.022 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 15.873 0.000 5.406) 16.769 0.608 ( 13.224 0.000 16.869) 21.435 0.992 ( 18.454 0.000 8.675) 20.392 1.065 ( 14.908 0.000 9.108) 17.470 1.404 ( 26.945 0.000 18.943) 32.937 2.083 ( -6.760 0.000 5.376) 8.637 2.281 ( 2.704 0.000 -5.018) 5.700 2.425 ( 9.631 0.000 -4.644) 10.692 2.762 ( -3.134 0.000 2.049) 3.745 2.828 ( -4.366 0.000 0.495) 4.394 2.951 ( 4.487 0.000 2.153) 4.977 3.299 ( -2.051 0.000 2.165) 2.982 3.323 ( -1.739 0.000 4.285) 4.625 3.414 ( 3.446 0.000 5.196) 6.234 3.595 ( 4.855 0.000 0.341) 4.867 4.035 ( -1.874 0.000 -5.264) 5.587 4.066 ( 2.560 0.000 -2.522) 3.594 4.295 ( -9.525 0.000 3.726) 10.228 4.582 ( -5.783 0.000 -2.268) 6.212 4.671 ( 2.679 0.000 -4.553) 5.283 4.697 ( 0.392 0.000 -1.928) 1.967 4.845 ( -1.485 0.000 1.505) 2.114 4.900 ( 3.882 0.000 1.298) 4.093 5.193 ( 1.520 0.000 -5.634) 5.836 5.319 ( -2.695 0.000 -13.326) 13.596 5.339 ( -11.420 0.000 -4.941) 12.443 5.841 ( -11.838 0.000 1.960) 11.999 5.915 ( -0.479 0.000 0.341) 0.588 5.997 ( -8.932 0.000 -4.245) 9.890 6.028 ( -1.437 0.000 -0.725) 1.609 6.273 ( 0.986 0.000 8.536) 8.592 6.329 ( -3.469 0.000 11.885) 12.381 6.682 ( 11.371 0.000 0.585) 11.387 6.787 ( 14.104 0.000 -3.269) 14.478 7.866 ( -0.951 0.000 0.231) 0.978 7.939 ( -5.781 0.000 5.112) 7.717 8.130 ( -0.655 0.000 -0.063) 0.658 8.173 ( -1.302 0.000 -1.062) 1.680 8.213 ( 0.482 0.000 0.074) 0.487 8.438 ( 3.414 0.000 -8.227) 8.907 11.907 ( 0.133 0.000 0.166) 0.213 11.950 ( -0.271 0.000 -0.254) 0.371 15.526 ( 1.883 0.000 3.158) 3.677 15.555 ( 3.662 0.000 3.324) 4.945 16.334 ( -6.017 0.000 -3.244) 6.835 16.349 ( -4.653 0.000 -3.321) 5.716 16.407 ( 0.660 0.000 -1.942) 2.051 16.414 ( 0.342 0.000 -3.807) 3.823 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 14.517 0.000 2.241) 14.689 0.920 ( 16.448 0.000 12.507) 20.663 1.138 ( 5.078 0.000 11.565) 12.631 1.645 ( 25.009 0.000 -2.536) 25.137 1.889 ( 2.869 0.000 4.831) 5.618 2.026 ( 16.854 0.000 12.945) 21.252 2.322 ( 2.022 0.000 -2.872) 3.513 2.605 ( 7.550 0.000 0.655) 7.578 2.665 ( -6.277 0.000 4.712) 7.848 2.734 ( -2.868 0.000 0.980) 3.030 3.018 ( 0.971 0.000 1.153) 1.508 3.212 ( -4.224 0.000 5.541) 6.967 3.377 ( 5.475 0.000 -1.943) 5.810 3.544 ( 8.467 0.000 6.305) 10.557 3.721 ( 6.170 0.000 0.275) 6.176 3.955 ( -4.436 0.000 -3.739) 5.801 4.050 ( -8.887 0.000 -0.765) 8.920 4.181 ( 3.881 0.000 0.294) 3.892 4.411 ( -9.603 0.000 -0.826) 9.639 4.645 ( -3.923 0.000 -2.358) 4.577 4.745 ( 1.089 0.000 -4.868) 4.988 4.797 ( -2.056 0.000 -0.301) 2.077 4.952 ( -1.520 0.000 -5.568) 5.771 5.145 ( -7.804 0.000 -4.399) 8.959 5.208 ( -1.177 0.000 -6.311) 6.420 5.281 ( 0.135 0.000 -11.745) 11.746 5.619 ( -7.651 0.000 2.073) 7.927 5.699 ( -13.164 0.000 5.747) 14.363 5.930 ( 1.127 0.000 0.474) 1.222 6.009 ( -1.036 0.000 -0.351) 1.094 6.293 ( 0.987 0.000 8.105) 8.164 6.318 ( 0.305 0.000 6.546) 6.553 6.935 ( 11.946 0.000 0.351) 11.952 7.064 ( 10.934 0.000 -4.195) 11.711 7.839 ( -1.716 0.000 -0.416) 1.766 7.865 ( -1.837 0.000 1.953) 2.681 8.103 ( -1.814 0.000 0.074) 1.816 8.135 ( -2.385 0.000 -0.115) 2.388 8.229 ( 1.016 0.000 -0.072) 1.019 8.408 ( -4.278 0.000 -3.330) 5.422 11.911 ( 0.307 0.000 0.146) 0.340 11.942 ( -0.484 0.000 -0.165) 0.512 15.604 ( 5.511 0.000 0.897) 5.583 15.665 ( 6.750 0.000 2.840) 7.323 16.166 ( -9.697 0.000 -2.889) 10.118 16.212 ( -8.202 0.000 -1.834) 8.405 16.416 ( 0.349 0.000 -3.615) 3.631 16.422 ( 0.293 0.000 -3.242) 3.255 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 7.478 0.000 4.586) 8.772 1.131 ( 0.630 0.000 8.231) 8.255 1.340 ( 16.091 0.000 9.275) 18.572 1.652 ( -12.662 0.000 6.778) 14.362 2.163 ( 17.136 0.000 -1.225) 17.180 2.317 ( 4.365 0.000 -1.368) 4.574 2.392 ( 2.157 0.000 1.324) 2.530 2.507 ( -8.668 0.000 -0.009) 8.668 2.668 ( 4.963 0.000 3.913) 6.319 2.800 ( -1.612 0.000 9.624) 9.758 3.022 ( 6.614 0.000 -0.430) 6.628 3.167 ( -2.812 0.000 3.977) 4.870 3.524 ( 8.291 0.000 -0.489) 8.305 3.665 ( -1.453 0.000 4.349) 4.585 3.808 ( 2.413 0.000 1.380) 2.779 3.851 ( -4.529 0.000 0.657) 4.576 3.962 ( 4.538 0.000 -1.324) 4.727 4.157 ( -10.568 0.000 -0.061) 10.568 4.355 ( 7.851 0.000 -1.081) 7.925 4.531 ( -7.278 0.000 -0.936) 7.338 4.692 ( -2.238 0.000 -3.949) 4.539 4.742 ( -6.116 0.000 -5.594) 8.288 4.898 ( 1.542 0.000 -8.300) 8.442 4.986 ( -6.356 0.000 -5.651) 8.505 5.243 ( 2.932 0.000 -3.540) 4.596 5.284 ( -0.681 0.000 -6.221) 6.259 5.522 ( -2.179 0.000 0.228) 2.190 5.530 ( -3.460 0.000 2.842) 4.477 5.957 ( 1.348 0.000 0.255) 1.372 5.985 ( -1.289 0.000 -0.122) 1.295 6.311 ( 0.729 0.000 7.940) 7.974 6.321 ( -0.147 0.000 7.112) 7.114 7.144 ( 7.330 0.000 -0.530) 7.349 7.204 ( 2.044 0.000 -2.374) 3.133 7.818 ( 0.187 0.000 -1.023) 1.040 7.838 ( -1.211 0.000 0.040) 1.212 8.070 ( -0.924 0.000 -0.232) 0.953 8.082 ( -2.096 0.000 0.186) 2.104 8.258 ( 1.910 0.000 -0.298) 1.933 8.316 ( -3.833 0.000 -1.117) 3.993 11.919 ( 0.485 0.000 0.078) 0.492 11.931 ( -0.566 0.000 -0.040) 0.568 15.751 ( 8.515 0.000 -1.262) 8.608 15.827 ( 8.506 0.000 1.536) 8.644 15.954 ( -10.005 0.000 -2.178) 10.239 16.025 ( -9.465 0.000 0.232) 9.468 16.422 ( 0.236 0.000 -3.795) 3.803 16.425 ( 0.004 0.000 -3.552) 3.552 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 4.022 4.022 18.673) 19.520 0.812 ( 17.080 17.080 6.858) 25.110 1.016 ( 13.806 13.806 -1.176) 19.559 1.403 ( 17.029 17.029 5.806) 24.772 1.583 ( 18.262 18.262 20.383) 32.901 2.076 ( -3.150 -3.150 10.684) 11.575 2.227 ( -0.275 -0.275 -8.704) 8.713 2.552 ( 7.412 7.412 -4.767) 11.516 2.719 ( -2.638 -2.638 -0.025) 3.730 2.850 ( -1.885 -1.885 0.515) 2.715 2.876 ( -2.125 -2.125 7.530) 8.107 3.322 ( 2.938 2.938 -0.300) 4.165 3.337 ( -0.854 -0.854 4.220) 4.389 3.466 ( 4.615 4.615 5.835) 8.755 3.597 ( 1.952 1.952 0.168) 2.765 3.979 ( -1.875 -1.875 -1.947) 3.290 4.102 ( -1.529 -1.529 -3.544) 4.152 4.239 ( -3.809 -3.809 1.182) 5.515 4.543 ( -4.414 -4.414 -2.448) 6.706 4.667 ( -1.861 -1.861 -2.153) 3.400 4.704 ( 2.034 2.034 -5.067) 5.827 4.822 ( -1.319 -1.319 1.299) 2.273 4.937 ( 2.598 2.598 0.783) 3.757 5.210 ( 0.957 0.957 -4.885) 5.070 5.278 ( -4.874 -4.874 -6.730) 9.633 5.298 ( -2.233 -2.233 -14.242) 14.588 5.608 ( -11.494 -11.494 0.337) 16.259 5.734 ( -10.448 -10.448 -0.545) 14.785 5.965 ( -2.098 -2.098 6.241) 6.911 6.191 ( -5.189 -5.189 10.518) 12.825 6.353 ( 4.309 4.309 5.050) 7.914 6.375 ( 7.171 7.171 -4.695) 11.176 6.767 ( 7.737 7.737 0.483) 10.953 6.799 ( 6.496 6.496 0.162) 9.188 7.857 ( -0.782 -0.782 0.075) 1.108 7.918 ( -1.679 -1.679 4.487) 5.077 8.152 ( -1.700 -1.700 -0.863) 2.555 8.170 ( 1.196 1.196 -1.669) 2.376 8.213 ( 0.242 0.242 0.147) 0.373 8.417 ( -2.256 -2.256 -5.794) 6.614 11.908 ( 0.127 0.127 0.159) 0.240 11.948 ( -0.228 -0.228 -0.209) 0.384 15.554 ( 2.524 2.524 2.673) 4.460 15.575 ( 2.550 2.550 3.106) 4.760 16.273 ( -5.196 -5.196 -3.528) 8.151 16.343 ( -3.699 -3.699 -1.339) 5.400 16.377 ( -0.799 -0.799 -4.750) 4.883 16.407 ( -0.121 -0.121 -2.343) 2.349 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 13.212 -1.506 12.239) 18.073 1.075 ( 9.538 19.214 3.456) 21.728 1.328 ( 11.525 9.931 7.120) 16.797 1.766 ( 14.550 11.464 1.180) 18.561 1.927 ( 4.504 3.284 8.458) 10.130 2.104 ( 17.186 7.326 11.229) 21.798 2.261 ( 2.608 -4.264 -2.798) 5.728 2.635 ( -1.828 0.275 2.967) 3.496 2.685 ( 1.334 0.179 2.264) 2.634 2.727 ( -4.603 2.097 1.087) 5.173 2.954 ( 4.917 -4.201 -0.949) 6.537 3.256 ( -4.790 2.873 4.711) 7.307 3.439 ( 6.380 4.275 -0.999) 7.745 3.572 ( 5.800 4.024 5.703) 9.075 3.704 ( 6.928 -0.823 1.133) 7.069 3.943 ( -1.771 -0.913 -2.809) 3.444 3.996 ( -6.549 -4.040 1.401) 7.821 4.216 ( 1.519 1.855 -2.546) 3.497 4.397 ( -8.454 -1.691 -1.046) 8.685 4.610 ( -3.872 -3.094 -2.318) 5.472 4.729 ( -0.835 -1.680 -4.088) 4.498 4.803 ( -0.450 0.988 -1.665) 1.987 4.961 ( -2.812 0.632 -4.487) 5.333 5.138 ( -8.784 -1.006 -6.633) 11.053 5.187 ( -2.366 -3.144 -6.128) 7.283 5.267 ( 0.064 -1.299 -9.743) 9.830 5.430 ( -5.659 -14.733 -1.318) 15.838 5.526 ( -7.546 -8.504 -1.471) 11.464 5.946 ( -0.257 -3.310 7.841) 8.515 6.043 ( -5.894 0.836 11.182) 12.668 6.418 ( 2.222 8.673 3.530) 9.624 6.448 ( 1.326 11.564 -1.200) 11.701 6.963 ( 10.084 2.857 0.369) 10.487 7.021 ( 11.048 -1.996 -1.616) 11.343 7.838 ( -0.869 -0.204 -0.329) 0.952 7.880 ( -1.788 0.629 2.178) 2.887 8.098 ( -2.807 -1.215 -0.363) 3.080 8.161 ( -2.612 2.456 -1.099) 3.750 8.219 ( 0.633 -0.552 -0.088) 0.845 8.350 ( -3.665 -5.287 -2.723) 6.986 11.912 ( 0.290 0.102 0.135) 0.336 11.940 ( -0.439 -0.138 -0.117) 0.474 15.631 ( 5.079 2.626 0.860) 5.782 15.668 ( 6.099 0.567 2.760) 6.718 16.129 ( -8.327 -3.405 -3.023) 9.491 16.204 ( -8.510 -1.296 -0.917) 8.657 16.381 ( 0.452 -2.942 -4.169) 5.123 16.405 ( -0.182 -1.346 -2.562) 2.900 ======================= Grid point 59 (17/40) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 9.901 -0.558 8.630) 13.146 1.180 ( -0.190 8.965 5.146) 10.339 1.530 ( 9.362 13.274 8.791) 18.470 1.721 ( -8.524 7.514 7.356) 13.536 2.211 ( 12.813 4.309 -1.079) 13.561 2.323 ( 2.407 -1.713 2.051) 3.597 2.379 ( 5.339 2.897 0.287) 6.081 2.536 ( -7.197 1.294 3.012) 7.908 2.677 ( 5.041 0.815 3.502) 6.192 2.790 ( 0.259 -1.219 7.517) 7.620 3.016 ( 5.084 -0.809 -1.242) 5.295 3.168 ( -5.087 -0.809 2.780) 5.853 3.565 ( 5.298 3.867 0.982) 6.632 3.649 ( -0.945 0.849 3.714) 3.925 3.818 ( 4.433 0.908 0.469) 4.549 3.898 ( -1.178 2.417 -2.229) 3.492 3.982 ( 5.119 1.951 1.089) 5.585 4.148 ( -9.081 -0.174 0.648) 9.106 4.358 ( 6.048 -0.137 -1.597) 6.257 4.505 ( -6.378 -2.489 -1.391) 6.986 4.674 ( -2.398 -1.549 -4.053) 4.957 4.733 ( -7.607 -0.692 -4.441) 8.836 4.878 ( 0.647 -2.269 -7.160) 7.539 4.957 ( -6.665 -2.897 -5.332) 9.014 5.214 ( 3.023 -3.589 -2.519) 5.325 5.260 ( -1.157 -2.571 -5.092) 5.820 5.378 ( 0.210 -9.876 -6.044) 11.580 5.420 ( -3.455 -8.180 -4.862) 10.124 5.947 ( 0.364 -2.421 8.358) 8.709 5.967 ( -1.885 -0.569 9.330) 9.535 6.452 ( 1.047 10.671 2.875) 11.101 6.462 ( 0.075 11.325 1.798) 11.467 7.142 ( 6.090 0.147 -0.295) 6.099 7.177 ( 3.163 -1.715 -1.359) 3.846 7.830 ( 0.311 0.639 -0.679) 0.983 7.849 ( -1.259 0.777 0.344) 1.519 8.055 ( -0.774 -1.463 -0.017) 1.655 8.084 ( -3.483 -0.026 -0.171) 3.488 8.242 ( 1.532 -1.314 -0.525) 2.086 8.284 ( -2.563 -2.767 -1.252) 3.974 11.920 ( 0.451 0.046 0.077) 0.460 11.930 ( -0.520 -0.040 -0.014) 0.522 15.764 ( 7.572 1.105 -1.008) 7.718 15.818 ( 7.995 -0.513 1.682) 8.186 15.946 ( -8.587 -1.002 -1.991) 8.871 16.013 ( -9.416 -0.963 0.590) 9.484 16.391 ( 0.445 -2.779 -3.737) 4.678 16.399 ( -0.344 -2.214 -3.154) 3.869 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 8.979 8.979 11.224) 16.948 1.406 ( 2.619 2.619 3.076) 4.815 1.534 ( 17.230 17.230 5.890) 25.068 1.946 ( 2.872 2.872 15.102) 15.639 2.115 ( 14.585 14.585 -0.738) 20.640 2.207 ( 0.478 0.478 0.031) 0.677 2.307 ( 11.365 11.365 8.216) 18.051 2.619 ( -1.420 -1.420 6.143) 6.463 2.633 ( -2.475 -2.475 5.406) 6.440 2.767 ( -1.931 -1.931 -8.169) 8.614 2.936 ( 3.063 3.063 1.595) 4.616 3.248 ( -4.153 -4.153 4.565) 7.439 3.560 ( 7.530 7.530 -0.779) 10.678 3.688 ( 2.555 2.555 2.163) 4.211 3.740 ( 7.432 7.432 2.479) 10.798 3.921 ( -1.537 -1.537 2.616) 3.401 3.923 ( -0.922 -0.922 -2.444) 2.771 4.255 ( 2.244 2.244 -2.943) 4.329 4.318 ( -5.752 -5.752 -0.349) 8.142 4.533 ( -4.083 -4.083 -2.426) 6.263 4.688 ( -1.810 -1.810 -3.433) 4.282 4.824 ( -0.262 -0.262 -4.109) 4.125 4.977 ( -1.983 -1.983 -3.373) 4.386 4.983 ( -11.573 -11.573 -2.972) 16.634 5.082 ( -6.272 -6.272 -7.245) 11.453 5.199 ( -4.545 -4.545 -4.022) 7.582 5.270 ( -1.138 -1.138 -13.005) 13.104 5.358 ( -5.548 -5.548 -6.001) 9.878 5.905 ( -0.856 -0.856 12.416) 12.474 5.995 ( -3.539 -3.539 13.920) 14.793 6.578 ( 6.047 6.047 1.097) 8.622 6.642 ( 5.172 5.172 -3.232) 7.997 7.055 ( 5.446 5.446 0.563) 7.723 7.057 ( 5.772 5.772 0.374) 8.171 7.834 ( -0.075 -0.075 -0.233) 0.256 7.875 ( -0.871 -0.871 1.988) 2.338 8.051 ( -2.947 -2.947 0.266) 4.176 8.198 ( 0.212 0.212 -1.399) 1.431 8.206 ( -6.412 -6.412 -1.314) 9.163 8.226 ( 0.013 0.013 -1.317) 1.317 11.916 ( 0.222 0.222 0.109) 0.332 11.936 ( -0.296 -0.296 -0.035) 0.420 15.695 ( 2.805 2.805 2.607) 4.746 15.715 ( 4.800 4.800 0.383) 6.799 16.031 ( -5.827 -5.827 -2.281) 8.551 16.134 ( -5.654 -5.654 0.381) 8.005 16.331 ( -1.202 -1.202 -4.171) 4.504 16.374 ( -1.462 -1.462 -2.537) 3.273 ======================= Grid point 66 (19/40) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 11.192 5.192 9.700) 15.694 1.329 ( -7.838 3.698 7.287) 11.323 1.836 ( 9.983 16.369 6.817) 20.349 1.958 ( -2.196 13.171 9.100) 16.158 2.278 ( 5.866 0.304 1.910) 6.176 2.339 ( 3.587 4.979 3.896) 7.269 2.477 ( 2.998 5.265 1.807) 6.323 2.559 ( -2.961 1.736 3.708) 5.053 2.698 ( 6.271 0.684 2.583) 6.816 2.749 ( 3.149 -1.788 2.490) 4.395 2.966 ( 0.333 -4.901 0.945) 5.003 3.101 ( -9.521 -5.181 4.354) 11.682 3.689 ( 3.770 7.739 0.369) 8.616 3.731 ( 1.608 5.538 1.660) 6.001 3.856 ( 2.743 3.442 -2.055) 4.857 3.917 ( 1.348 0.021 -2.246) 2.619 4.019 ( 7.731 1.179 2.001) 8.073 4.158 ( -6.827 -0.615 1.082) 6.940 4.345 ( 4.634 -0.030 -1.772) 4.961 4.443 ( -4.559 -2.896 -1.573) 5.626 4.635 ( -3.404 -3.697 -3.045) 5.876 4.699 ( -8.656 -2.504 -3.747) 9.759 4.812 ( -1.155 -2.728 -3.822) 4.835 4.868 ( -6.321 -5.077 -4.395) 9.222 5.070 ( 3.544 -8.308 -5.043) 10.345 5.138 ( -2.694 -8.298 -6.747) 11.029 5.264 ( 0.390 -2.054 -11.821) 12.004 5.289 ( -2.001 -3.586 -10.032) 10.840 5.903 ( 0.655 -1.656 13.372) 13.490 5.933 ( -2.235 -2.193 13.761) 14.113 6.664 ( 2.479 8.623 0.114) 8.973 6.687 ( 0.208 8.691 -1.083) 8.760 7.166 ( 3.815 2.318 0.041) 4.464 7.172 ( 3.496 1.669 0.038) 3.874 7.840 ( 0.644 0.463 -0.073) 0.797 7.856 ( -0.838 -0.141 1.025) 1.332 8.005 ( -0.538 -3.290 0.737) 3.414 8.058 ( -5.629 -3.104 -0.109) 6.429 8.213 ( 0.791 -1.286 -1.183) 1.918 8.228 ( -0.485 -1.852 -1.549) 2.463 11.921 ( 0.332 0.086 0.072) 0.350 11.929 ( -0.371 -0.101 0.026) 0.385 15.775 ( 4.956 -0.120 1.503) 5.180 15.835 ( 5.898 2.260 0.071) 6.316 15.903 ( -5.561 -3.081 -0.267) 6.363 15.991 ( -7.425 -1.228 0.452) 7.539 16.328 ( 0.541 -2.752 -3.472) 4.463 16.346 ( -1.173 -2.546 -2.891) 4.027 ======================= Grid point 73 (20/40) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 5.771 5.771 9.916) 12.843 1.336 ( -2.461 -2.461 9.224) 9.859 2.128 ( 8.681 8.681 7.424) 14.347 2.167 ( 4.553 4.553 11.529) 13.205 2.325 ( 5.766 5.766 2.486) 8.524 2.416 ( 0.749 0.749 0.302) 1.102 2.553 ( 2.360 2.360 4.583) 5.669 2.641 ( -0.853 -0.853 -6.294) 6.408 2.654 ( 3.318 3.318 8.210) 9.456 2.802 ( 5.189 5.189 3.422) 8.097 2.816 ( -7.316 -7.316 4.278) 11.196 2.967 ( -7.911 -7.911 4.794) 12.171 3.824 ( 3.698 3.698 0.303) 5.239 3.849 ( 5.854 5.854 -0.774) 8.315 3.894 ( 0.289 0.289 -0.359) 0.544 3.986 ( 5.245 5.245 -2.375) 7.788 4.050 ( 1.337 1.337 -1.312) 2.301 4.053 ( -7.339 -7.339 0.985) 10.425 4.364 ( -0.090 -0.090 -0.941) 0.949 4.456 ( -7.180 -7.180 -0.485) 10.165 4.459 ( 4.673 4.673 -0.894) 6.669 4.647 ( -9.048 -9.048 -1.337) 12.866 4.759 ( 3.916 3.916 -5.631) 7.898 4.847 ( -0.518 -0.518 -4.176) 4.240 4.934 ( -2.988 -2.988 -9.289) 10.205 4.990 ( -5.548 -5.548 -8.849) 11.827 5.238 ( -0.542 -0.542 -11.770) 11.795 5.244 ( -1.118 -1.118 -11.576) 11.684 5.882 ( -0.267 -0.267 14.462) 14.467 5.894 ( -1.322 -1.322 14.534) 14.654 6.786 ( 3.061 3.061 -0.746) 4.392 6.796 ( 2.066 2.066 -1.190) 3.155 7.224 ( 2.310 2.310 0.095) 3.268 7.225 ( 2.163 2.163 0.054) 3.060 7.853 ( 0.665 0.665 0.089) 0.945 7.854 ( 0.187 0.187 1.000) 1.035 7.942 ( -1.745 -1.745 1.684) 2.988 7.971 ( -4.056 -4.056 0.877) 5.803 8.199 ( -0.076 -0.076 -1.624) 1.628 8.206 ( -0.644 -0.644 -1.620) 1.858 11.924 ( 0.123 0.123 0.060) 0.184 11.926 ( -0.135 -0.135 0.047) 0.197 15.783 ( 1.269 1.269 2.551) 3.119 15.830 ( -3.103 -3.103 1.794) 4.741 15.897 ( 3.036 3.036 -0.340) 4.307 15.955 ( -2.368 -2.368 -0.041) 3.349 16.292 ( -0.549 -0.549 -3.270) 3.361 16.303 ( -1.467 -1.467 -2.982) 3.632 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 0.000 13.071) 13.071 0.507 ( 0.000 0.000 13.071) 13.071 1.175 ( 0.000 0.000 5.658) 5.658 1.175 ( 0.000 0.000 5.658) 5.658 1.648 ( 0.000 0.000 34.798) 34.798 2.060 ( 0.000 0.000 -3.269) 3.269 2.060 ( 0.000 0.000 -3.269) 3.269 2.638 ( 0.000 0.000 23.694) 23.694 2.784 ( 0.000 0.000 -9.026) 9.026 2.784 ( 0.000 0.000 -9.026) 9.026 2.786 ( 0.000 0.000 -3.713) 3.713 3.469 ( 0.000 0.000 7.731) 7.731 3.469 ( 0.000 0.000 7.731) 7.731 3.564 ( 0.000 0.000 11.943) 11.943 3.577 ( 0.000 0.000 1.121) 1.121 3.978 ( 0.000 0.000 -3.576) 3.576 3.978 ( 0.000 0.000 -3.576) 3.576 4.425 ( 0.000 0.000 -11.317) 11.317 4.536 ( 0.000 0.000 6.782) 6.782 4.668 ( 0.000 0.000 -0.321) 0.321 4.668 ( 0.000 0.000 -0.321) 0.321 4.895 ( 0.000 0.000 -16.997) 16.997 4.906 ( 0.000 0.000 2.475) 2.475 4.906 ( 0.000 0.000 2.475) 2.475 5.149 ( 0.000 0.000 -7.980) 7.980 5.231 ( 0.000 0.000 -19.954) 19.954 5.915 ( 0.000 0.000 0.849) 0.849 5.915 ( 0.000 0.000 0.849) 0.849 6.025 ( 0.000 0.000 -0.761) 0.761 6.025 ( 0.000 0.000 -0.761) 0.761 6.456 ( 0.000 0.000 8.967) 8.967 6.490 ( 0.000 0.000 1.429) 1.429 6.607 ( 0.000 0.000 0.561) 0.561 6.731 ( 0.000 0.000 6.210) 6.210 7.893 ( 0.000 0.000 1.061) 1.061 8.105 ( 0.000 0.000 -5.720) 5.720 8.113 ( 0.000 0.000 -1.158) 1.158 8.113 ( 0.000 0.000 -1.158) 1.158 8.212 ( 0.000 0.000 0.139) 0.139 8.212 ( 0.000 0.000 0.139) 0.139 11.911 ( 0.000 0.000 0.367) 0.367 11.944 ( 0.000 0.000 -0.518) 0.518 15.620 ( 0.000 0.000 6.579) 6.579 15.620 ( 0.000 0.000 6.579) 6.579 16.243 ( 0.000 0.000 -9.270) 9.270 16.243 ( 0.000 0.000 -9.270) 9.270 16.393 ( 0.000 0.000 0.399) 0.399 16.413 ( 0.000 0.000 -0.120) 0.120 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 11.862 0.000 9.867) 15.429 0.879 ( 23.170 0.000 10.202) 25.317 1.215 ( 8.589 0.000 10.019) 13.197 1.274 ( 8.159 0.000 7.853) 11.324 1.775 ( 8.204 0.000 12.947) 15.328 2.136 ( 6.993 0.000 -0.236) 6.997 2.147 ( 7.320 0.000 4.263) 8.471 2.647 ( 1.484 0.000 18.830) 18.888 2.671 ( -3.333 0.000 -10.470) 10.988 2.773 ( -1.220 0.000 -4.402) 4.568 2.954 ( 8.368 0.000 -2.193) 8.651 3.397 ( -5.206 0.000 4.241) 6.715 3.439 ( -3.043 0.000 7.674) 8.256 3.582 ( 3.267 0.000 9.364) 9.917 3.647 ( 5.249 0.000 6.677) 8.493 3.954 ( -2.335 0.000 -3.048) 3.840 3.996 ( 1.476 0.000 -4.455) 4.694 4.389 ( -8.389 0.000 1.595) 8.539 4.455 ( -0.376 0.000 -6.108) 6.119 4.620 ( -4.023 0.000 -0.702) 4.084 4.657 ( -2.526 0.000 -2.283) 3.404 4.849 ( -3.029 0.000 -6.304) 6.994 4.926 ( 0.746 0.000 0.160) 0.763 4.961 ( 2.577 0.000 -8.853) 9.220 5.124 ( -3.308 0.000 -8.558) 9.175 5.141 ( -4.510 0.000 -10.637) 11.554 5.863 ( -10.617 0.000 -0.129) 10.618 5.884 ( -5.019 0.000 -3.200) 5.952 5.925 ( 0.042 0.000 0.538) 0.540 6.015 ( -0.729 0.000 -0.693) 1.006 6.470 ( 0.643 0.000 9.679) 9.700 6.564 ( -1.646 0.000 7.850) 8.021 6.703 ( 8.791 0.000 1.493) 8.917 6.757 ( 10.013 0.000 0.132) 10.014 7.871 ( -1.909 0.000 0.198) 1.919 7.965 ( -6.297 0.000 -1.497) 6.473 8.135 ( 0.751 0.000 0.120) 0.761 8.145 ( -0.357 0.000 -1.553) 1.594 8.217 ( 0.387 0.000 0.237) 0.454 8.296 ( 4.053 0.000 -5.231) 6.617 11.912 ( 0.112 0.000 0.348) 0.365 11.942 ( -0.184 0.000 -0.461) 0.496 15.618 ( 0.107 0.000 5.872) 5.873 15.654 ( 3.228 0.000 6.258) 7.041 16.195 ( -4.603 0.000 -8.826) 9.954 16.234 ( -1.279 0.000 -8.247) 8.346 16.372 ( -2.966 0.000 -0.519) 3.011 16.384 ( -0.989 0.000 -0.667) 1.193 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 13.531 0.000 7.311) 15.380 1.236 ( 14.502 0.000 15.931) 21.543 1.382 ( 3.273 0.000 10.829) 11.312 1.626 ( 21.090 0.000 0.643) 21.100 1.895 ( 3.881 0.000 -1.469) 4.150 2.249 ( 4.947 0.000 -3.886) 6.291 2.366 ( 10.512 0.000 18.831) 21.567 2.596 ( -5.305 0.000 -9.659) 11.020 2.710 ( -0.592 0.000 -2.207) 2.285 2.788 ( 9.122 0.000 12.816) 15.731 3.095 ( 3.420 0.000 4.388) 5.563 3.275 ( -5.215 0.000 -1.108) 5.331 3.420 ( 2.739 0.000 6.768) 7.301 3.709 ( 7.736 0.000 9.065) 11.917 3.763 ( 5.545 0.000 5.669) 7.930 3.897 ( -2.186 0.000 -1.098) 2.446 3.997 ( -3.889 0.000 -4.723) 6.118 4.228 ( -2.863 0.000 4.051) 4.961 4.394 ( -7.075 0.000 -1.105) 7.161 4.550 ( -3.576 0.000 -7.298) 8.127 4.608 ( -0.299 0.000 -7.046) 7.052 4.762 ( -4.974 0.000 -6.808) 8.432 4.825 ( -9.814 0.000 -5.780) 11.390 4.963 ( -3.711 0.000 -10.223) 10.875 5.099 ( 0.581 0.000 -4.465) 4.503 5.114 ( 2.360 0.000 -4.615) 5.183 5.644 ( -8.933 0.000 0.628) 8.955 5.719 ( -9.158 0.000 -1.511) 9.281 5.938 ( 0.882 0.000 0.355) 0.951 5.998 ( -0.944 0.000 -0.734) 1.196 6.482 ( 0.658 0.000 9.367) 9.390 6.508 ( -1.353 0.000 9.773) 9.866 6.945 ( 11.690 0.000 0.512) 11.701 6.999 ( 11.063 0.000 -1.946) 11.233 7.816 ( -3.022 0.000 -1.799) 3.517 7.871 ( -2.728 0.000 -0.812) 2.846 8.102 ( -2.225 0.000 0.030) 2.225 8.148 ( -1.026 0.000 0.959) 1.404 8.225 ( 0.487 0.000 -0.176) 0.518 8.316 ( -1.584 0.000 -5.284) 5.516 11.916 ( 0.238 0.000 0.276) 0.364 11.937 ( -0.326 0.000 -0.299) 0.443 15.639 ( 2.252 0.000 2.833) 3.619 15.748 ( 5.564 0.000 5.095) 7.544 16.058 ( -8.235 0.000 -7.186) 10.930 16.167 ( -5.251 0.000 -3.379) 6.244 16.328 ( -0.719 0.000 -3.537) 3.609 16.364 ( -0.958 0.000 -2.561) 2.734 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 10.710 0.000 7.612) 13.140 1.352 ( -4.831 0.000 11.105) 12.110 1.548 ( 13.768 0.000 10.788) 17.491 1.772 ( -6.201 0.000 5.645) 8.386 2.107 ( 15.287 0.000 -4.046) 15.814 2.343 ( -0.468 0.000 1.714) 1.777 2.438 ( -4.836 0.000 -5.023) 6.973 2.489 ( -1.748 0.000 6.353) 6.589 2.747 ( 8.884 0.000 3.749) 9.643 2.987 ( -10.579 0.000 6.321) 12.324 3.072 ( 13.201 0.000 6.263) 14.612 3.244 ( -2.027 0.000 2.588) 3.288 3.548 ( 8.627 0.000 2.878) 9.094 3.741 ( -7.730 0.000 2.270) 8.057 3.851 ( 1.774 0.000 2.669) 3.205 3.864 ( -1.455 0.000 1.932) 2.419 3.984 ( 9.138 0.000 4.473) 10.174 4.191 ( -9.206 0.000 3.708) 9.925 4.327 ( 7.452 0.000 -1.593) 7.621 4.470 ( -3.534 0.000 -6.735) 7.605 4.557 ( -4.942 0.000 -9.082) 10.339 4.595 ( -10.176 0.000 -7.090) 12.402 4.736 ( 3.445 0.000 -7.894) 8.613 4.844 ( -6.263 0.000 -7.441) 9.726 5.134 ( 1.954 0.000 -6.462) 6.751 5.154 ( 0.556 0.000 -5.204) 5.234 5.528 ( -1.757 0.000 0.383) 1.799 5.567 ( -4.997 0.000 0.608) 5.034 5.958 ( 0.942 0.000 -0.100) 0.948 5.977 ( -0.971 0.000 -0.528) 1.105 6.495 ( 0.441 0.000 8.989) 8.999 6.499 ( -0.007 0.000 9.016) 9.016 7.137 ( 5.958 0.000 -0.101) 5.959 7.163 ( 3.746 0.000 -1.426) 4.008 7.784 ( 0.531 0.000 -2.086) 2.153 7.824 ( -2.365 0.000 -1.202) 2.653 8.069 ( -0.358 0.000 0.353) 0.503 8.099 ( -2.880 0.000 1.087) 3.078 8.240 ( 1.038 0.000 -1.339) 1.694 8.271 ( -2.014 0.000 -3.154) 3.742 11.922 ( 0.347 0.000 0.131) 0.371 11.929 ( -0.388 0.000 -0.078) 0.396 15.720 ( 5.526 0.000 -1.383) 5.696 15.846 ( -2.242 0.000 -2.033) 3.027 15.912 ( 0.755 0.000 0.484) 0.896 16.036 ( -6.895 0.000 0.617) 6.922 16.330 ( 0.572 0.000 -4.527) 4.563 16.345 ( -0.843 0.000 -3.898) 3.989 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 10.448 10.448 11.115) 18.490 0.978 ( 16.568 16.568 8.970) 25.089 1.119 ( 4.178 4.178 12.544) 13.865 1.501 ( 12.922 12.922 0.826) 18.293 1.936 ( 10.408 10.408 9.087) 17.299 2.120 ( 3.316 3.316 1.089) 4.814 2.248 ( 5.943 5.943 9.350) 12.573 2.569 ( -4.455 -4.455 -11.510) 13.121 2.659 ( 1.604 1.604 15.189) 15.358 2.903 ( 3.328 3.328 -4.503) 6.513 2.925 ( 0.902 0.902 2.458) 2.770 3.388 ( -2.829 -2.829 0.123) 4.003 3.404 ( -0.097 -0.097 8.634) 8.635 3.646 ( 3.714 3.714 11.563) 12.700 3.652 ( 2.998 2.998 5.389) 6.857 3.922 ( -2.157 -2.157 -3.267) 4.470 4.021 ( 1.322 1.322 -3.848) 4.278 4.320 ( -6.993 -6.993 5.731) 11.431 4.425 ( -1.270 -1.270 -9.631) 9.797 4.611 ( -1.371 -1.371 -3.180) 3.725 4.625 ( -3.010 -3.010 -2.100) 4.747 4.823 ( -2.216 -2.216 -4.529) 5.508 4.942 ( -0.230 -0.230 -1.594) 1.626 4.957 ( -0.320 -0.320 -12.498) 12.506 5.087 ( -3.406 -3.406 -9.314) 10.486 5.120 ( -0.915 -0.915 -6.095) 6.231 5.623 ( -11.453 -11.453 1.061) 16.232 5.715 ( -10.708 -10.708 -1.340) 15.202 6.051 ( 1.550 1.550 2.365) 3.224 6.154 ( 6.538 6.538 -4.608) 10.331 6.495 ( 1.682 1.682 8.040) 8.384 6.535 ( -2.893 -2.893 10.122) 10.917 6.782 ( 7.159 7.159 1.036) 10.178 6.802 ( 6.981 6.981 0.132) 9.873 7.856 ( -1.257 -1.257 -0.095) 1.780 7.951 ( -2.325 -2.325 -1.345) 3.553 8.132 ( -1.266 -1.266 -0.937) 2.021 8.136 ( 0.814 0.814 -1.529) 1.914 8.214 ( -0.055 -0.055 0.139) 0.160 8.309 ( 0.095 0.095 -4.196) 4.198 11.913 ( 0.103 0.103 0.331) 0.361 11.941 ( -0.136 -0.136 -0.414) 0.456 15.636 ( 1.121 1.121 5.317) 5.549 15.668 ( 2.116 2.116 5.890) 6.606 16.152 ( -4.115 -4.115 -7.669) 9.627 16.233 ( -0.419 -0.419 -8.664) 8.684 16.331 ( -3.504 -3.504 -0.101) 4.957 16.371 ( -0.983 -0.983 -1.411) 1.981 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 8.390 5.858 13.297) 16.778 1.202 ( 9.144 11.533 10.544) 18.105 1.493 ( 17.612 5.194 8.114) 20.075 1.763 ( 11.347 11.689 -2.959) 16.557 2.029 ( 2.437 11.798 3.668) 12.593 2.273 ( 5.661 2.376 1.339) 6.284 2.401 ( 7.355 2.994 15.696) 17.591 2.540 ( 3.054 -4.173 -9.154) 10.514 2.743 ( 5.090 0.759 5.391) 7.453 2.810 ( -3.654 3.798 5.380) 7.531 3.043 ( 3.717 -4.284 5.676) 8.024 3.290 ( -4.998 0.784 -2.503) 5.644 3.469 ( 5.657 3.996 5.452) 8.814 3.719 ( 4.206 1.495 7.594) 8.809 3.772 ( 5.828 1.226 6.718) 8.978 3.884 ( -0.782 -1.028 -2.112) 2.476 4.009 ( -3.889 0.355 -0.989) 4.028 4.197 ( -1.639 -2.169 1.757) 3.237 4.363 ( -5.204 -2.595 -2.826) 6.466 4.539 ( -4.418 -1.783 -4.704) 6.695 4.593 ( -0.529 -1.256 -8.045) 8.159 4.751 ( -4.696 -0.664 -6.211) 7.815 4.831 ( -9.301 0.266 -7.197) 11.763 4.927 ( -4.190 -3.474 -11.239) 12.488 5.064 ( 1.252 -2.774 -5.115) 5.952 5.114 ( 0.819 -0.722 -4.496) 4.627 5.427 ( -7.759 -16.718 0.268) 18.433 5.498 ( -8.881 -11.121 -1.149) 14.278 6.065 ( 0.259 3.974 3.752) 5.471 6.164 ( -3.231 8.976 0.529) 9.554 6.516 ( 1.169 2.590 7.353) 7.883 6.528 ( 1.297 3.642 6.588) 7.639 6.973 ( 9.843 2.861 0.509) 10.263 6.999 ( 10.000 0.980 -0.528) 10.062 7.824 ( -1.724 0.256 -1.122) 2.073 7.887 ( -2.936 1.017 -1.351) 3.388 8.091 ( -2.222 -1.031 -0.169) 2.456 8.149 ( -0.735 0.177 -0.288) 0.809 8.215 ( 0.085 -0.856 -0.291) 0.908 8.280 ( -2.354 -3.361 -3.625) 5.475 11.916 ( 0.225 0.078 0.264) 0.355 11.937 ( -0.291 -0.056 -0.263) 0.396 15.666 ( 2.271 2.484 2.693) 4.311 15.748 ( 5.189 0.228 4.969) 7.188 16.033 ( -6.954 -2.292 -5.974) 9.450 16.173 ( -5.784 0.457 -3.148) 6.602 16.285 ( -0.112 -3.832 -3.735) 5.352 16.348 ( -1.211 -1.461 -2.803) 3.384 ======================= Grid point 108 (27/40) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 6.639 4.532 10.303) 13.068 1.336 ( 2.277 5.673 10.039) 11.753 1.735 ( 7.750 12.114 10.005) 17.519 1.854 ( -2.738 8.989 4.669) 10.493 2.180 ( 10.503 5.772 -1.004) 12.027 2.334 ( -1.867 1.154 -1.843) 2.867 2.447 ( 2.756 1.787 3.499) 4.799 2.581 ( -7.357 5.785 2.890) 9.796 2.755 ( 9.937 0.877 4.334) 10.877 2.960 ( -3.821 -2.374 7.058) 8.369 3.053 ( 8.705 -1.590 5.391) 10.362 3.223 ( -3.378 -1.719 2.165) 4.365 3.603 ( 6.245 4.639 2.714) 8.239 3.731 ( -5.127 0.062 3.479) 6.196 3.830 ( 1.652 -1.548 1.641) 2.796 3.875 ( -0.528 0.839 0.883) 1.327 4.026 ( 7.263 2.928 3.463) 8.562 4.176 ( -5.574 -0.895 2.188) 6.054 4.317 ( 5.020 -1.045 -2.374) 5.650 4.448 ( -4.754 -2.129 -4.921) 7.166 4.541 ( -3.735 -0.931 -8.697) 9.511 4.602 ( -9.084 0.045 -7.764) 11.950 4.722 ( 1.962 -1.053 -7.594) 7.913 4.813 ( -5.761 -2.924 -7.701) 10.052 5.100 ( 1.915 -3.954 -7.572) 8.755 5.131 ( -0.342 -1.948 -5.200) 5.563 5.322 ( -1.192 -15.858 -1.011) 15.935 5.366 ( -4.364 -12.586 -0.962) 13.356 6.073 ( 0.691 5.269 3.774) 6.518 6.102 ( -2.209 6.967 3.345) 8.038 6.542 ( 0.957 4.936 5.926) 7.771 6.548 ( 0.433 5.058 5.933) 7.808 7.139 ( 5.146 0.463 0.019) 5.166 7.155 ( 3.890 -0.275 -0.714) 3.964 7.804 ( 0.433 1.467 -1.738) 2.316 7.838 ( -2.144 1.147 -1.251) 2.734 8.060 ( -0.226 -0.951 0.540) 1.117 8.096 ( -3.296 -0.435 1.009) 3.475 8.222 ( 0.629 -1.632 -1.407) 2.245 8.241 ( -1.281 -2.683 -2.818) 4.096 11.922 ( 0.332 0.043 0.131) 0.359 11.930 ( -0.368 0.001 -0.059) 0.372 15.740 ( 4.955 1.966 -0.979) 5.420 15.847 ( -0.825 0.052 -0.982) 1.284 15.909 ( 0.389 -0.255 0.477) 0.666 16.033 ( -7.157 -0.393 1.044) 7.243 16.299 ( 1.037 -2.726 -4.687) 5.520 16.322 ( -1.206 -2.042 -3.952) 4.609 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 7.123 7.123 17.122) 19.865 1.501 ( 5.881 5.881 6.056) 10.288 1.677 ( 16.240 16.240 6.794) 23.950 1.997 ( 9.427 9.427 -6.785) 14.958 2.263 ( 5.383 5.383 11.524) 13.812 2.350 ( 4.932 4.932 5.423) 8.835 2.482 ( 2.851 2.851 -5.932) 7.172 2.505 ( 6.236 6.236 11.547) 14.529 2.750 ( 1.663 1.663 6.392) 6.811 2.871 ( -2.437 -2.437 8.939) 9.580 2.990 ( 2.254 2.254 2.419) 4.001 3.268 ( -3.224 -3.224 -2.843) 5.373 3.576 ( 6.376 6.376 3.187) 9.564 3.763 ( 1.422 1.422 4.137) 4.600 3.823 ( 2.837 2.837 6.149) 7.342 3.867 ( 0.001 0.001 -1.758) 1.758 3.987 ( -0.941 -0.941 3.362) 3.616 4.193 ( 2.103 2.103 -2.403) 3.823 4.291 ( -4.286 -4.286 -2.788) 6.671 4.477 ( -3.570 -3.570 -2.831) 5.788 4.556 ( -2.100 -2.100 -9.528) 9.980 4.730 ( -2.514 -2.514 -5.320) 6.398 4.806 ( -4.826 -4.826 -10.941) 12.895 4.824 ( -5.292 -5.292 -12.039) 14.176 4.996 ( -3.635 -3.635 -1.623) 5.391 5.047 ( -5.199 -5.199 -5.523) 9.196 5.168 ( -6.557 -6.557 -1.168) 9.347 5.274 ( -8.969 -8.969 -3.213) 13.084 6.113 ( 1.011 1.011 7.690) 7.822 6.213 ( -2.006 -2.006 6.252) 6.865 6.614 ( 5.114 5.114 1.461) 7.378 6.620 ( 4.188 4.188 3.046) 6.659 7.065 ( 5.606 5.606 0.364) 7.937 7.068 ( 5.335 5.335 0.538) 7.563 7.825 ( -0.015 -0.015 -0.617) 0.617 7.887 ( -1.003 -1.003 -1.121) 1.808 8.058 ( -2.059 -2.059 0.431) 2.943 8.158 ( 0.155 0.155 -2.370) 2.380 8.185 ( -4.842 -4.842 -0.446) 6.862 8.198 ( -0.693 -0.693 -1.098) 1.472 11.919 ( 0.169 0.169 0.213) 0.320 11.934 ( -0.194 -0.194 -0.158) 0.317 15.734 ( 3.538 3.538 1.602) 5.254 15.770 ( 2.467 2.467 4.569) 5.749 15.968 ( -3.828 -3.828 -3.563) 6.481 16.150 ( -4.912 -4.912 1.254) 7.059 16.215 ( -0.407 -0.407 -6.943) 6.967 16.311 ( -1.945 -1.945 -3.463) 4.423 ======================= Grid point 115 (29/40) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 8.260 5.929 13.989) 17.293 1.508 ( -3.735 6.409 9.670) 12.187 1.987 ( 11.013 12.987 5.622) 17.932 2.107 ( -0.191 12.115 -0.020) 12.117 2.314 ( 3.457 7.572 6.670) 10.666 2.391 ( -2.121 3.051 -1.799) 4.129 2.536 ( 4.964 6.521 5.667) 9.963 2.653 ( -3.176 0.693 7.737) 8.392 2.800 ( 7.088 3.351 6.874) 10.427 2.903 ( 4.653 -2.427 8.497) 9.987 3.017 ( 1.372 -1.917 4.155) 4.777 3.168 ( -6.763 -3.766 2.194) 8.046 3.705 ( 4.796 4.826 1.392) 6.944 3.772 ( -1.321 3.116 1.872) 3.868 3.826 ( 1.490 2.210 -0.042) 2.666 3.882 ( -0.553 0.096 -0.639) 0.851 4.057 ( 5.796 -0.479 1.529) 6.013 4.168 ( -5.013 -1.512 -0.583) 5.268 4.293 ( 5.087 0.105 -3.348) 6.090 4.401 ( -4.205 -1.607 -2.880) 5.344 4.517 ( -1.224 -2.196 -8.567) 8.929 4.585 ( -7.931 -1.373 -6.918) 10.613 4.706 ( -2.482 -0.851 -6.322) 6.845 4.729 ( -3.550 -4.288 -7.832) 9.609 4.947 ( -0.239 -10.317 -7.522) 12.771 4.979 ( -2.756 -13.380 -3.990) 14.231 5.104 ( 0.505 -2.931 -5.277) 6.058 5.154 ( -3.627 -6.758 -4.305) 8.796 6.129 ( 0.917 0.613 8.322) 8.395 6.161 ( -2.250 -0.203 7.971) 8.285 6.681 ( 1.588 6.599 1.557) 6.964 6.683 ( 1.472 6.772 1.145) 7.024 7.168 ( 3.423 2.478 0.125) 4.227 7.173 ( 3.187 2.127 0.034) 3.832 7.831 ( 0.872 1.126 -0.731) 1.601 7.859 ( -1.505 0.651 -0.803) 1.826 8.027 ( -0.228 -2.170 1.322) 2.551 8.070 ( -4.346 -2.436 1.296) 5.148 8.177 ( 0.580 -2.260 -2.378) 3.331 8.188 ( -0.464 -1.738 -2.016) 2.702 11.923 ( 0.253 0.064 0.111) 0.283 11.929 ( -0.279 -0.067 -0.022) 0.287 15.797 ( 3.090 3.262 0.391) 4.510 15.850 ( 1.584 0.439 0.616) 1.755 15.899 ( 0.433 -0.724 1.109) 1.393 16.015 ( -6.955 -1.449 1.862) 7.344 16.235 ( 1.551 -2.829 -5.224) 6.140 16.271 ( -1.853 -2.649 -4.235) 5.328 ======================= Grid point 122 (30/40) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 5.165 5.165 13.958) 15.754 1.564 ( -0.677 -0.677 12.370) 12.407 2.224 ( 7.942 7.942 -3.261) 11.695 2.274 ( 3.221 3.221 -6.727) 8.124 2.454 ( 3.730 3.730 4.264) 6.783 2.463 ( 3.609 3.609 15.810) 16.613 2.643 ( 1.132 1.132 3.690) 4.023 2.643 ( 0.396 0.396 8.412) 8.431 2.870 ( 3.128 3.128 11.924) 12.718 2.915 ( 4.940 4.940 7.008) 9.896 2.956 ( -3.777 -3.777 8.763) 10.263 3.065 ( -6.421 -6.421 4.727) 10.237 3.819 ( 6.077 6.077 -1.881) 8.797 3.829 ( 2.754 2.754 0.165) 3.898 3.881 ( 0.774 0.774 -0.975) 1.465 3.915 ( 2.715 2.715 -4.146) 5.651 4.026 ( -1.878 -1.878 -1.023) 2.847 4.057 ( -7.055 -7.055 -0.999) 10.027 4.325 ( 1.528 1.528 -4.028) 4.571 4.406 ( -5.188 -5.188 -6.509) 9.808 4.440 ( 4.467 4.467 -0.528) 6.340 4.588 ( -5.284 -5.284 -5.163) 9.083 4.608 ( 1.458 1.458 -6.838) 7.142 4.730 ( -0.494 -0.494 -7.171) 7.205 4.733 ( -6.473 -6.473 -6.189) 11.050 4.791 ( -4.866 -4.866 -7.790) 10.394 5.058 ( -1.273 -1.273 -6.900) 7.131 5.067 ( -2.137 -2.137 -6.778) 7.421 6.130 ( 0.021 0.021 9.391) 9.391 6.141 ( -1.050 -1.050 9.256) 9.374 6.777 ( 2.432 2.432 0.159) 3.444 6.780 ( 2.231 2.231 -0.128) 3.158 7.224 ( 2.037 2.037 -0.045) 2.881 7.225 ( 1.996 1.996 -0.103) 2.824 7.853 ( 0.920 0.920 -0.156) 1.310 7.864 ( -0.119 -0.119 -0.125) 0.210 7.985 ( -1.130 -1.130 2.403) 2.886 8.004 ( -2.887 -2.887 2.313) 4.693 8.154 ( -0.169 -0.169 -2.666) 2.676 8.162 ( -0.833 -0.833 -2.490) 2.755 11.925 ( 0.091 0.091 0.061) 0.142 11.927 ( -0.110 -0.110 0.013) 0.156 15.851 ( 1.408 1.408 3.442) 3.976 15.876 ( -0.631 -0.631 2.770) 2.911 15.888 ( 2.961 2.961 -0.399) 4.207 15.965 ( -3.396 -3.396 1.469) 5.023 16.202 ( -0.158 -0.158 -5.294) 5.299 16.222 ( -1.849 -1.849 -4.699) 5.378 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 11.453) 11.453 0.772 ( 0.000 0.000 11.453) 11.453 1.136 ( 0.000 0.000 -7.160) 7.160 1.136 ( 0.000 0.000 -7.160) 7.160 2.139 ( 0.000 0.000 8.136) 8.136 2.139 ( 0.000 0.000 8.136) 8.136 2.251 ( 0.000 0.000 23.993) 23.993 2.562 ( 0.000 0.000 -10.429) 10.429 2.562 ( 0.000 0.000 -10.429) 10.429 2.622 ( 0.000 0.000 -12.797) 12.797 3.137 ( 0.000 0.000 23.691) 23.691 3.508 ( 0.000 0.000 -10.576) 10.576 3.622 ( 0.000 0.000 5.823) 5.823 3.622 ( 0.000 0.000 5.823) 5.823 3.845 ( 0.000 0.000 15.272) 15.272 3.895 ( 0.000 0.000 -3.756) 3.756 3.895 ( 0.000 0.000 -3.756) 3.756 4.160 ( 0.000 0.000 -14.743) 14.743 4.639 ( 0.000 0.000 -4.734) 4.734 4.649 ( 0.000 0.000 1.374) 1.374 4.662 ( 0.000 0.000 -0.219) 0.219 4.662 ( 0.000 0.000 -0.219) 0.219 4.921 ( 0.000 0.000 -6.617) 6.617 4.945 ( 0.000 0.000 1.102) 1.102 4.945 ( 0.000 0.000 1.102) 1.102 4.985 ( 0.000 0.000 -7.817) 7.817 5.930 ( 0.000 0.000 0.510) 0.510 5.930 ( 0.000 0.000 0.510) 0.510 6.011 ( 0.000 0.000 -0.490) 0.490 6.011 ( 0.000 0.000 -0.490) 0.490 6.513 ( 0.000 0.000 1.097) 1.097 6.532 ( 0.000 0.000 -0.320) 0.320 6.698 ( 0.000 0.000 6.678) 6.678 6.786 ( 0.000 0.000 -1.060) 1.060 7.925 ( 0.000 0.000 2.345) 2.345 7.995 ( 0.000 0.000 -4.601) 4.601 8.094 ( 0.000 0.000 -0.523) 0.523 8.094 ( 0.000 0.000 -0.523) 0.523 8.214 ( 0.000 0.000 0.056) 0.056 8.214 ( 0.000 0.000 0.056) 0.056 11.920 ( 0.000 0.000 0.553) 0.553 11.932 ( 0.000 0.000 -0.622) 0.622 15.771 ( 0.000 0.000 7.203) 7.203 15.771 ( 0.000 0.000 7.203) 7.203 16.050 ( 0.000 0.000 -8.402) 8.402 16.050 ( 0.000 0.000 -8.402) 8.402 16.401 ( 0.000 0.000 0.403) 0.403 16.409 ( 0.000 0.000 -0.279) 0.279 ======================= Grid point 148 (32/40) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 8.101 0.000 8.638) 11.842 1.078 ( 22.165 0.000 9.462) 24.100 1.247 ( 10.829 0.000 -5.300) 12.057 1.295 ( 13.334 0.000 -4.652) 14.122 2.033 ( -3.936 0.000 15.426) 15.920 2.163 ( 1.897 0.000 5.740) 6.045 2.372 ( -0.915 0.000 -10.751) 10.790 2.492 ( 7.551 0.000 10.932) 13.286 2.577 ( 1.512 0.000 -8.221) 8.359 2.834 ( 12.194 0.000 -8.983) 15.146 3.108 ( -2.457 0.000 20.098) 20.248 3.393 ( -7.972 0.000 -6.408) 10.229 3.602 ( -1.403 0.000 6.471) 6.621 3.725 ( 6.917 0.000 5.612) 8.907 3.883 ( 2.711 0.000 11.540) 11.854 3.892 ( -0.092 0.000 -2.793) 2.794 3.902 ( 0.900 0.000 -1.993) 2.187 4.178 ( 1.875 0.000 -13.618) 13.746 4.523 ( -8.738 0.000 3.199) 9.305 4.579 ( -4.619 0.000 -4.393) 6.374 4.610 ( -5.081 0.000 -7.462) 9.028 4.644 ( -3.342 0.000 2.254) 4.031 4.849 ( -5.725 0.000 -6.418) 8.600 4.937 ( -1.504 0.000 0.755) 1.683 4.981 ( 2.334 0.000 -3.404) 4.128 5.024 ( 2.506 0.000 -1.812) 3.092 5.833 ( -7.935 0.000 -0.860) 7.981 5.876 ( -9.464 0.000 0.134) 9.465 5.935 ( 0.340 0.000 0.353) 0.490 6.002 ( -0.739 0.000 -0.427) 0.853 6.623 ( 3.258 0.000 4.112) 5.247 6.643 ( 6.519 0.000 1.162) 6.622 6.733 ( 5.694 0.000 1.834) 5.982 6.777 ( 3.875 0.000 0.336) 3.890 7.875 ( -4.410 0.000 0.270) 4.418 7.923 ( -4.245 0.000 -1.771) 4.600 8.118 ( 1.310 0.000 -0.850) 1.561 8.131 ( 1.895 0.000 -0.287) 1.916 8.218 ( 0.330 0.000 -0.219) 0.396 8.233 ( 0.813 0.000 -1.045) 1.324 11.921 ( 0.044 0.000 0.504) 0.506 11.932 ( -0.061 0.000 -0.556) 0.560 15.756 ( -1.405 0.000 6.785) 6.929 15.796 ( 2.292 0.000 6.690) 7.072 16.008 ( -3.946 0.000 -8.438) 9.315 16.061 ( 0.879 0.000 -7.411) 7.463 16.367 ( -3.358 0.000 -0.067) 3.359 16.375 ( -2.395 0.000 -0.205) 2.403 ======================= Grid point 149 (33/40) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 11.622 0.000 5.606) 12.903 1.407 ( 9.704 0.000 0.932) 9.748 1.578 ( 12.882 0.000 6.850) 14.589 1.617 ( 19.436 0.000 -1.304) 19.480 2.013 ( 1.114 0.000 13.284) 13.331 2.197 ( 2.550 0.000 -0.767) 2.662 2.332 ( -1.588 0.000 -14.725) 14.810 2.606 ( 2.468 0.000 -5.467) 5.998 2.739 ( 10.864 0.000 15.954) 19.302 3.054 ( 0.778 0.000 3.044) 3.142 3.085 ( 9.054 0.000 0.644) 9.077 3.219 ( -7.919 0.000 -3.088) 8.500 3.591 ( 0.673 0.000 7.637) 7.666 3.830 ( -1.230 0.000 -1.163) 1.693 3.901 ( 2.795 0.000 3.259) 4.294 3.915 ( 3.748 0.000 1.719) 4.124 3.983 ( 4.948 0.000 10.272) 11.402 4.238 ( 3.528 0.000 -7.743) 8.509 4.337 ( -7.904 0.000 -0.360) 7.912 4.455 ( -6.876 0.000 -4.577) 8.260 4.496 ( -6.471 0.000 -4.186) 7.707 4.543 ( -4.440 0.000 -3.169) 5.455 4.693 ( -8.991 0.000 -7.965) 12.012 4.867 ( -5.175 0.000 -0.836) 5.242 5.016 ( 1.078 0.000 -2.518) 2.739 5.071 ( 1.609 0.000 -0.628) 1.727 5.650 ( -8.423 0.000 0.021) 8.423 5.694 ( -7.709 0.000 -0.606) 7.733 5.945 ( 0.534 0.000 0.232) 0.583 5.984 ( -0.898 0.000 -0.454) 1.006 6.634 ( -0.132 0.000 4.653) 4.655 6.651 ( -1.119 0.000 3.458) 3.635 6.952 ( 11.821 0.000 0.125) 11.822 6.979 ( 10.570 0.000 -0.303) 10.575 7.779 ( -3.829 0.000 -1.315) 4.048 7.854 ( -2.546 0.000 -0.542) 2.603 8.116 ( -1.299 0.000 1.165) 1.745 8.160 ( 0.199 0.000 0.509) 0.547 8.214 ( -1.548 0.000 -4.038) 4.325 8.224 ( -0.470 0.000 0.027) 0.471 11.922 ( 0.092 0.000 0.355) 0.367 11.930 ( -0.106 0.000 -0.365) 0.380 15.721 ( -1.585 0.000 4.726) 4.984 15.850 ( 1.159 0.000 3.066) 3.278 15.909 ( -3.435 0.000 -5.349) 6.357 16.074 ( -0.076 0.000 -4.508) 4.508 16.293 ( -3.066 0.000 -0.364) 3.088 16.323 ( -2.377 0.000 -1.264) 2.693 ======================= Grid point 150 (34/40) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 10.501 0.000 3.858) 11.187 1.473 ( -3.517 0.000 1.309) 3.753 1.801 ( 9.434 0.000 12.509) 15.667 1.922 ( 3.032 0.000 6.382) 7.066 2.033 ( 6.497 0.000 -0.897) 6.559 2.227 ( -6.967 0.000 -11.990) 13.867 2.367 ( 10.574 0.000 -0.599) 10.591 2.585 ( -7.316 0.000 0.761) 7.355 2.885 ( 6.470 0.000 9.243) 11.282 3.044 ( -7.672 0.000 -0.704) 7.704 3.177 ( 9.485 0.000 1.173) 9.557 3.259 ( 3.348 0.000 0.351) 3.366 3.633 ( 3.451 0.000 4.647) 5.788 3.740 ( -6.163 0.000 -1.973) 6.471 3.930 ( 2.232 0.000 5.668) 6.091 3.984 ( -1.108 0.000 7.796) 7.875 4.117 ( 8.122 0.000 6.469) 10.383 4.240 ( -1.715 0.000 -6.552) 6.773 4.283 ( -1.597 0.000 -1.243) 2.024 4.314 ( -5.918 0.000 -4.404) 7.377 4.368 ( -1.082 0.000 -3.562) 3.723 4.476 ( -7.260 0.000 -4.859) 8.736 4.575 ( 3.952 0.000 -6.912) 7.962 4.726 ( -8.079 0.000 -3.143) 8.668 5.041 ( 1.573 0.000 -2.372) 2.846 5.075 ( -1.194 0.000 -2.052) 2.374 5.536 ( -1.845 0.000 0.305) 1.870 5.567 ( -4.275 0.000 -0.237) 4.282 5.956 ( 0.523 0.000 -0.039) 0.524 5.968 ( -0.659 0.000 -0.312) 0.729 6.636 ( 0.225 0.000 3.968) 3.974 6.639 ( -0.176 0.000 3.902) 3.906 7.139 ( 5.115 0.000 0.242) 5.121 7.145 ( 4.572 0.000 -0.458) 4.595 7.748 ( 1.165 0.000 -1.120) 1.616 7.802 ( -2.907 0.000 -0.687) 2.987 8.087 ( -0.705 0.000 1.253) 1.437 8.112 ( -3.081 0.000 -0.030) 3.081 8.205 ( 0.407 0.000 -2.301) 2.337 8.215 ( -0.521 0.000 -0.970) 1.101 11.924 ( 0.136 0.000 0.137) 0.193 11.927 ( -0.141 0.000 -0.112) 0.181 15.710 ( 1.005 0.000 0.676) 1.211 15.770 ( -4.557 0.000 -3.558) 5.782 15.958 ( 4.198 0.000 2.257) 4.767 16.039 ( -3.226 0.000 -0.373) 3.248 16.262 ( 0.109 0.000 -1.730) 1.734 16.282 ( -1.557 0.000 -1.907) 2.461 ======================= Grid point 155 (35/40) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 12.431 12.431 7.201) 18.998 1.151 ( 14.191 14.191 6.478) 21.089 1.332 ( 7.404 7.404 4.207) 11.285 1.411 ( 11.018 11.018 -6.830) 17.013 2.023 ( 1.372 1.372 6.912) 7.180 2.219 ( 1.095 1.095 -3.650) 3.965 2.371 ( 0.698 0.698 2.625) 2.805 2.512 ( 7.405 7.405 6.244) 12.192 2.705 ( 5.173 5.173 -2.578) 7.757 2.869 ( 5.113 5.113 -8.137) 10.886 3.074 ( -2.816 -2.816 17.058) 17.517 3.329 ( -5.485 -5.485 -7.099) 10.515 3.620 ( 0.657 0.657 11.016) 11.055 3.751 ( 2.952 2.952 1.133) 4.326 3.874 ( -0.480 -0.480 -0.167) 0.699 3.906 ( 2.176 2.176 11.176) 11.592 3.944 ( 2.462 2.462 -1.799) 3.919 4.185 ( 0.909 0.909 -12.984) 13.047 4.433 ( -7.150 -7.150 4.272) 10.977 4.533 ( -4.179 -4.179 -6.692) 8.928 4.585 ( -3.778 -3.778 -1.082) 5.451 4.617 ( -1.918 -1.918 -5.641) 6.259 4.841 ( -3.450 -3.450 -3.765) 6.163 4.858 ( -3.584 -3.584 -3.279) 6.037 5.013 ( 0.926 0.926 -0.288) 1.341 5.026 ( 0.454 0.454 -2.198) 2.289 5.650 ( -11.122 -11.122 1.500) 15.801 5.683 ( -10.869 -10.869 -1.699) 15.464 6.079 ( 3.737 3.737 0.780) 5.343 6.097 ( 5.413 5.413 -1.400) 7.781 6.635 ( 0.414 0.414 4.707) 4.743 6.662 ( -0.334 -0.334 2.264) 2.312 6.804 ( 5.846 5.846 0.717) 8.299 6.805 ( 6.795 6.795 0.225) 9.613 7.860 ( -1.907 -1.907 0.745) 2.798 7.897 ( -2.223 -2.223 -2.877) 4.261 8.115 ( 0.215 0.215 -0.459) 0.551 8.116 ( -0.612 -0.612 -0.528) 1.014 8.223 ( 0.017 0.017 0.790) 0.790 8.249 ( 0.397 0.397 -1.895) 1.977 11.921 ( 0.049 0.049 0.472) 0.477 11.931 ( -0.036 -0.036 -0.511) 0.514 15.763 ( -0.254 -0.254 6.579) 6.588 15.799 ( 1.170 1.170 5.544) 5.786 15.996 ( -2.239 -2.239 -5.894) 6.690 16.049 ( 0.088 0.088 -8.562) 8.563 16.334 ( -3.084 -3.084 0.403) 4.380 16.348 ( -2.201 -2.201 -0.901) 3.240 ======================= Grid point 156 (36/40) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 7.740 16.522 4.771) 18.858 1.454 ( 7.615 4.726 8.715) 12.501 1.635 ( 18.149 2.785 2.847) 18.581 1.675 ( 13.258 7.268 -1.216) 15.169 2.089 ( 4.849 8.027 0.922) 9.423 2.238 ( 1.541 -0.336 -7.080) 7.253 2.405 ( 1.290 10.638 4.456) 11.606 2.682 ( 4.213 5.363 -3.287) 7.571 2.784 ( 6.477 4.758 11.601) 14.113 3.010 ( -0.366 -4.400 10.513) 11.403 3.063 ( 10.063 -1.519 -5.277) 11.464 3.191 ( -7.199 -2.339 -5.598) 9.415 3.634 ( 1.209 3.240 8.162) 8.865 3.812 ( 0.881 -2.282 -0.308) 2.466 3.875 ( 1.282 1.156 3.161) 3.602 3.974 ( 1.387 1.724 2.272) 3.172 3.991 ( 4.515 2.070 7.876) 9.311 4.225 ( 2.621 -1.276 -6.836) 7.431 4.277 ( -6.316 -5.058 1.530) 8.235 4.422 ( -6.400 -3.844 -7.892) 10.863 4.480 ( -5.556 -1.026 -1.782) 5.925 4.550 ( -4.173 0.629 -6.377) 7.647 4.685 ( -8.545 -1.031 -6.425) 10.741 4.813 ( -3.656 -5.490 -1.741) 6.822 4.987 ( -1.357 -1.635 -1.968) 2.896 5.064 ( 1.510 -1.369 -0.936) 2.243 5.433 ( -9.516 -14.644 0.191) 17.465 5.481 ( -7.794 -13.441 -0.470) 15.544 6.114 ( 0.408 8.403 1.385) 8.526 6.146 ( -0.133 9.543 -1.155) 9.613 6.640 ( 0.299 0.883 3.677) 3.793 6.646 ( -0.109 0.116 3.548) 3.551 6.981 ( 9.739 2.899 0.167) 10.162 6.995 ( 9.411 2.048 0.021) 9.631 7.799 ( -3.006 1.470 -0.942) 3.476 7.854 ( -1.799 -0.175 -1.157) 2.146 8.096 ( -1.080 -1.298 0.603) 1.793 8.136 ( 0.885 -1.856 -0.908) 2.248 8.204 ( -2.112 -0.517 -0.736) 2.296 8.229 ( -1.695 -0.678 -0.885) 2.029 11.923 ( 0.091 0.051 0.348) 0.363 11.930 ( -0.088 0.001 -0.351) 0.362 15.741 ( -1.138 1.822 4.345) 4.847 15.841 ( 1.250 -0.638 1.387) 1.974 15.923 ( -2.744 1.083 -1.977) 3.552 16.066 ( 0.639 -0.588 -5.697) 5.762 16.260 ( -3.368 -2.868 0.365) 4.438 16.298 ( -2.345 -2.274 -1.815) 3.737 ======================= Grid point 157 (37/40) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 6.605 10.388 4.299) 13.038 1.522 ( -1.031 5.174 5.615) 7.705 1.886 ( 8.265 6.658 3.777) 11.265 1.928 ( 6.325 1.220 3.471) 7.317 2.198 ( 3.447 12.933 1.444) 13.462 2.247 ( -0.969 3.733 -4.558) 5.971 2.450 ( 5.877 7.061 -1.165) 9.261 2.640 ( -8.603 5.312 0.698) 10.135 2.892 ( 5.990 0.528 8.316) 10.262 3.037 ( -6.819 -0.491 -0.149) 6.838 3.155 ( 10.466 -2.026 2.588) 10.970 3.244 ( 4.070 -1.476 0.146) 4.332 3.668 ( 2.245 2.897 2.940) 4.698 3.756 ( -5.569 1.610 -0.442) 5.814 3.911 ( 2.532 -1.908 5.669) 6.495 3.970 ( -1.583 -1.172 7.148) 7.415 4.106 ( 5.417 -1.114 2.279) 5.981 4.201 ( -1.285 -3.357 -1.887) 4.060 4.256 ( -2.071 -2.333 -2.064) 3.741 4.292 ( -4.045 -1.514 -8.768) 9.774 4.395 ( -0.514 1.842 -2.716) 3.321 4.476 ( -5.463 -0.106 -3.150) 6.307 4.569 ( 2.152 -0.417 -6.819) 7.163 4.697 ( -7.107 -2.748 -2.825) 8.126 4.990 ( 1.844 -4.864 -2.780) 5.898 5.052 ( -2.976 -2.357 -2.122) 4.349 5.311 ( -1.070 -16.058 -0.232) 16.095 5.357 ( -4.405 -14.144 -0.149) 14.814 6.117 ( 0.203 9.250 1.000) 9.306 6.129 ( -0.959 9.714 0.112) 9.762 6.650 ( 0.452 1.649 3.301) 3.718 6.652 ( 0.250 1.758 3.193) 3.653 7.141 ( 4.612 0.453 0.114) 4.636 7.147 ( 4.181 0.409 -0.145) 4.204 7.771 ( 0.784 2.016 -1.074) 2.415 7.814 ( -2.348 0.997 -0.757) 2.661 8.078 ( -0.129 -0.766 1.106) 1.351 8.110 ( -2.925 -0.285 0.133) 2.942 8.181 ( 0.564 -2.144 -2.001) 2.987 8.200 ( -1.187 -1.549 -0.833) 2.122 11.925 ( 0.130 0.038 0.139) 0.194 11.928 ( -0.134 0.022 -0.108) 0.174 15.736 ( 1.028 2.435 0.701) 2.735 15.788 ( -3.752 1.697 -2.910) 5.042 15.961 ( 4.057 0.281 2.735) 4.901 16.042 ( -3.127 0.221 -0.372) 3.157 16.227 ( 0.363 -3.162 -1.787) 3.650 16.254 ( -1.874 -2.576 -2.283) 3.919 ======================= Grid point 163 (38/40) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 7.088 7.088 14.500) 17.627 1.648 ( 7.054 7.054 8.929) 13.388 1.722 ( 11.883 11.883 -3.690) 17.205 1.862 ( 8.394 8.394 -8.500) 14.600 2.255 ( 4.887 4.887 -1.742) 7.127 2.313 ( 10.600 10.600 -3.719) 15.445 2.659 ( 9.133 9.133 11.799) 17.494 2.762 ( 2.342 2.342 7.604) 8.294 2.894 ( 3.457 3.457 6.606) 8.218 2.980 ( -0.961 -0.961 0.397) 1.415 2.999 ( 2.147 2.147 1.525) 3.398 3.146 ( -1.471 -1.471 -8.608) 8.856 3.693 ( 2.357 2.357 6.890) 7.654 3.779 ( -0.145 -0.145 -1.483) 1.497 3.922 ( 0.909 0.909 4.995) 5.158 3.971 ( -0.765 -0.765 3.799) 3.950 4.045 ( 0.731 0.731 5.167) 5.270 4.182 ( -2.029 -2.029 1.761) 3.367 4.189 ( -1.666 -1.666 -6.713) 7.115 4.331 ( -4.330 -4.330 -11.528) 13.054 4.443 ( -2.123 -2.123 1.005) 3.166 4.555 ( -0.860 -0.860 -9.372) 9.450 4.643 ( -5.294 -5.294 -3.641) 8.325 4.657 ( -5.347 -5.347 -4.184) 8.642 4.976 ( -3.243 -3.243 -0.493) 4.613 4.982 ( -3.208 -3.208 -1.372) 4.739 5.173 ( -10.254 -10.254 1.364) 14.566 5.214 ( -10.429 -10.429 -2.603) 14.977 6.221 ( 2.185 2.185 3.275) 4.503 6.259 ( 1.400 1.400 -0.499) 2.041 6.673 ( 2.501 2.501 2.623) 4.403 6.680 ( 2.414 2.414 1.964) 3.939 7.071 ( 5.373 5.373 0.244) 7.603 7.074 ( 5.263 5.263 0.061) 7.443 7.818 ( 0.039 0.039 0.327) 0.331 7.846 ( -0.347 -0.347 -2.217) 2.271 8.073 ( -1.138 -1.138 1.194) 2.004 8.109 ( -0.331 -0.331 -2.266) 2.314 8.184 ( -3.121 -3.121 0.056) 4.414 8.186 ( -1.727 -1.727 -0.228) 2.453 11.924 ( 0.070 0.070 0.278) 0.295 11.930 ( -0.060 -0.060 -0.263) 0.276 15.781 ( 1.544 1.544 2.966) 3.683 15.837 ( 0.401 0.401 -0.789) 0.972 15.936 ( 0.162 0.162 3.396) 3.404 16.064 ( 0.588 0.588 -7.447) 7.493 16.186 ( -3.908 -3.908 2.257) 5.970 16.242 ( -2.844 -2.844 -3.171) 5.122 ======================= Grid point 164 (39/40) ======================= q-point: ( 0.43 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 3.608 8.727 11.330) 14.749 1.696 ( -0.427 9.957 7.731) 12.613 1.967 ( 7.629 3.199 -5.112) 9.725 2.001 ( 4.051 3.505 -8.011) 9.637 2.393 ( 7.425 10.179 5.712) 13.834 2.496 ( 3.168 12.805 1.337) 13.258 2.632 ( -0.824 9.489 5.387) 10.943 2.784 ( -9.608 6.584 1.654) 11.764 2.913 ( 7.033 2.898 5.492) 9.382 3.033 ( -2.985 0.448 1.156) 3.232 3.107 ( 9.944 -1.916 4.919) 11.259 3.199 ( 3.454 -2.706 0.480) 4.414 3.732 ( 1.919 3.088 0.608) 3.686 3.799 ( -1.299 1.556 1.042) 2.279 3.866 ( -0.730 -1.429 3.081) 3.474 3.929 ( -3.136 -3.151 5.128) 6.787 4.070 ( 0.965 -2.236 -0.700) 2.534 4.119 ( -3.499 -4.049 -3.676) 6.493 4.208 ( 1.727 -2.017 -3.915) 4.731 4.258 ( -2.583 -2.156 -8.752) 9.377 4.427 ( 0.895 1.194 0.641) 1.624 4.479 ( -4.406 0.819 -2.125) 4.960 4.562 ( 1.000 -0.358 -6.370) 6.458 4.619 ( -2.327 -4.285 -2.869) 5.657 4.848 ( -1.991 -8.066 -2.124) 8.575 4.937 ( -8.695 -11.849 -0.839) 14.721 5.030 ( 2.049 -6.470 -1.874) 7.041 5.094 ( -3.691 -10.101 -1.529) 10.863 6.239 ( 0.392 2.503 2.807) 3.781 6.253 ( -0.945 2.202 1.519) 2.837 6.717 ( 1.286 4.377 1.537) 4.814 6.720 ( 1.038 4.213 1.443) 4.572 7.170 ( 3.183 2.376 0.018) 3.972 7.173 ( 2.996 2.169 0.005) 3.698 7.817 ( 0.508 2.083 -0.460) 2.193 7.837 ( -0.868 1.070 -0.889) 1.640 8.058 ( 0.272 -1.111 1.633) 1.994 8.097 ( -2.934 -1.135 0.679) 3.218 8.127 ( 0.552 -2.639 -1.835) 3.261 8.154 ( -1.565 -2.625 -1.223) 3.292 11.926 ( 0.094 0.018 0.115) 0.150 11.928 ( -0.107 -0.032 -0.087) 0.141 15.805 ( 1.142 3.914 0.588) 4.119 15.833 ( -1.235 2.430 -1.298) 3.019 15.967 ( 3.267 0.158 4.201) 5.324 16.047 ( -3.446 0.241 -0.115) 3.456 16.144 ( 1.009 -4.408 -2.105) 4.988 16.187 ( -2.460 -3.558 -3.628) 5.645 ======================= Grid point 171 (40/40) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 4.117 4.117 14.090) 15.245 1.820 ( 1.462 1.462 12.412) 12.584 2.055 ( 3.838 3.838 -11.103) 12.359 2.065 ( 2.630 2.630 -12.213) 12.767 2.584 ( 6.524 6.524 5.752) 10.872 2.646 ( 1.156 1.156 0.177) 1.644 2.775 ( 3.591 3.591 8.949) 10.289 2.821 ( -0.946 -0.946 5.158) 5.329 3.051 ( 6.027 6.027 5.506) 10.147 3.074 ( 3.471 3.471 5.550) 7.409 3.109 ( 0.654 0.654 5.225) 5.306 3.146 ( -1.277 -1.277 2.178) 2.829 3.795 ( 2.917 2.917 -0.075) 4.126 3.816 ( 1.763 1.763 -1.538) 2.930 3.854 ( -1.512 -1.512 -0.834) 2.296 3.864 ( -1.999 -1.999 -0.668) 2.904 4.014 ( -2.985 -2.985 0.331) 4.234 4.024 ( -4.684 -4.684 -1.040) 6.706 4.177 ( -0.479 -0.479 -7.423) 7.454 4.200 ( -2.611 -2.611 -9.641) 10.324 4.464 ( 2.564 2.564 2.966) 4.685 4.523 ( 0.663 0.663 -0.002) 0.938 4.529 ( 0.372 0.372 -2.741) 2.791 4.585 ( 1.663 1.663 -5.985) 6.430 4.690 ( -8.042 -8.042 -0.026) 11.374 4.703 ( -6.949 -6.949 -1.601) 9.957 4.953 ( -2.280 -2.280 -2.920) 4.350 4.959 ( -2.854 -2.854 -3.388) 5.269 6.257 ( 0.072 0.072 3.119) 3.120 6.261 ( -0.401 -0.401 2.671) 2.730 6.789 ( 1.875 1.875 0.591) 2.717 6.789 ( 1.841 1.841 0.600) 2.672 7.222 ( 1.846 1.846 -0.100) 2.612 7.222 ( 1.850 1.850 -0.101) 2.618 7.850 ( 0.981 0.981 -0.020) 1.387 7.855 ( 0.500 0.500 -0.522) 0.879 8.037 ( -0.477 -0.477 2.728) 2.810 8.056 ( -2.189 -2.189 2.634) 4.064 8.096 ( -0.219 -0.219 -2.961) 2.977 8.110 ( -1.442 -1.442 -2.601) 3.305 11.926 ( 0.021 0.021 0.046) 0.055 11.927 ( -0.056 -0.056 -0.032) 0.085 15.881 ( 2.005 2.005 0.229) 2.845 15.883 ( 2.603 2.603 -0.144) 3.684 15.968 ( 0.645 0.645 5.538) 5.613 16.025 ( -3.527 -3.527 4.179) 6.507 16.086 ( 0.338 0.338 -5.920) 5.939 16.121 ( -2.556 -2.556 -5.040) 6.202 =================== 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 3/16464 10.0 14.702 14.702 13.240 0.000 0.000 0.000 3/16464 20.0 7.209 7.209 6.834 -0.000 0.000 0.000 3/16464 30.0 4.357 4.357 3.957 -0.000 0.000 0.000 3/16464 40.0 3.025 3.025 2.695 -0.000 0.000 0.000 3/16464 50.0 2.299 2.299 2.035 -0.000 0.000 0.000 3/16464 60.0 1.858 1.858 1.641 -0.000 0.000 0.000 3/16464 70.0 1.564 1.564 1.382 -0.000 0.000 0.000 3/16464 80.0 1.356 1.356 1.197 -0.000 0.000 0.000 3/16464 90.0 1.200 1.200 1.060 -0.000 0.000 0.000 3/16464 100.0 1.079 1.079 0.953 -0.000 0.000 0.000 3/16464 110.0 0.983 0.983 0.868 -0.000 0.000 0.000 3/16464 120.0 0.904 0.904 0.798 -0.000 0.000 0.000 3/16464 130.0 0.839 0.839 0.741 -0.000 0.000 0.000 3/16464 140.0 0.784 0.784 0.692 -0.000 0.000 0.000 3/16464 150.0 0.736 0.736 0.651 -0.000 0.000 0.000 3/16464 160.0 0.695 0.695 0.615 -0.000 0.000 0.000 3/16464 170.0 0.660 0.660 0.584 -0.000 0.000 0.000 3/16464 180.0 0.628 0.628 0.556 -0.000 0.000 0.000 3/16464 190.0 0.600 0.600 0.531 -0.000 0.000 0.000 3/16464 200.0 0.574 0.574 0.509 -0.000 0.000 0.000 3/16464 210.0 0.551 0.551 0.489 -0.000 0.000 0.000 3/16464 220.0 0.530 0.530 0.471 -0.000 0.000 0.000 3/16464 230.0 0.511 0.511 0.454 -0.000 0.000 0.000 3/16464 240.0 0.493 0.493 0.439 -0.000 0.000 0.000 3/16464 250.0 0.477 0.477 0.424 -0.000 0.000 0.000 3/16464 260.0 0.461 0.461 0.411 -0.000 0.000 0.000 3/16464 270.0 0.447 0.447 0.398 -0.000 0.000 0.000 3/16464 280.0 0.433 0.433 0.387 -0.000 0.000 0.000 3/16464 290.0 0.421 0.421 0.376 -0.000 0.000 0.000 3/16464 300.0 0.409 0.409 0.365 -0.000 0.000 0.000 3/16464 310.0 0.398 0.398 0.356 -0.000 0.000 0.000 3/16464 320.0 0.387 0.387 0.346 -0.000 0.000 0.000 3/16464 330.0 0.377 0.377 0.338 -0.000 0.000 0.000 3/16464 340.0 0.368 0.368 0.329 -0.000 0.000 0.000 3/16464 350.0 0.358 0.358 0.321 -0.000 0.000 0.000 3/16464 360.0 0.350 0.350 0.314 -0.000 0.000 0.000 3/16464 370.0 0.342 0.342 0.306 -0.000 0.000 0.000 3/16464 380.0 0.334 0.334 0.299 -0.000 0.000 0.000 3/16464 390.0 0.326 0.326 0.293 -0.000 0.000 0.000 3/16464 400.0 0.319 0.319 0.287 -0.000 0.000 0.000 3/16464 410.0 0.312 0.312 0.281 -0.000 0.000 0.000 3/16464 420.0 0.306 0.306 0.275 -0.000 0.000 0.000 3/16464 430.0 0.299 0.299 0.269 -0.000 0.000 0.000 3/16464 440.0 0.293 0.293 0.264 -0.000 0.000 0.000 3/16464 450.0 0.287 0.287 0.259 -0.000 0.000 0.000 3/16464 460.0 0.282 0.282 0.254 -0.000 0.000 0.000 3/16464 470.0 0.276 0.276 0.249 -0.000 0.000 0.000 3/16464 480.0 0.271 0.271 0.244 -0.000 0.000 0.000 3/16464 490.0 0.266 0.266 0.240 -0.000 0.000 0.000 3/16464 500.0 0.261 0.261 0.235 -0.000 0.000 0.000 3/16464 510.0 0.257 0.257 0.231 -0.000 0.000 0.000 3/16464 520.0 0.252 0.252 0.227 -0.000 0.000 0.000 3/16464 530.0 0.248 0.248 0.223 -0.000 0.000 0.000 3/16464 540.0 0.244 0.244 0.220 -0.000 0.000 0.000 3/16464 550.0 0.239 0.239 0.216 -0.000 0.000 0.000 3/16464 560.0 0.236 0.236 0.213 -0.000 0.000 0.000 3/16464 570.0 0.232 0.232 0.209 -0.000 0.000 0.000 3/16464 580.0 0.228 0.228 0.206 -0.000 0.000 0.000 3/16464 590.0 0.224 0.224 0.203 -0.000 0.000 0.000 3/16464 600.0 0.221 0.221 0.200 -0.000 0.000 0.000 3/16464 610.0 0.218 0.218 0.197 -0.000 0.000 0.000 3/16464 620.0 0.214 0.214 0.194 -0.000 0.000 0.000 3/16464 630.0 0.211 0.211 0.191 -0.000 0.000 0.000 3/16464 640.0 0.208 0.208 0.188 -0.000 0.000 0.000 3/16464 650.0 0.205 0.205 0.185 -0.000 0.000 0.000 3/16464 660.0 0.202 0.202 0.183 -0.000 0.000 0.000 3/16464 670.0 0.199 0.199 0.180 -0.000 0.000 0.000 3/16464 680.0 0.197 0.197 0.178 -0.000 0.000 0.000 3/16464 690.0 0.194 0.194 0.175 -0.000 0.000 0.000 3/16464 700.0 0.191 0.191 0.173 -0.000 0.000 0.000 3/16464 710.0 0.189 0.189 0.171 -0.000 0.000 0.000 3/16464 720.0 0.186 0.186 0.169 -0.000 0.000 0.000 3/16464 730.0 0.184 0.184 0.166 -0.000 0.000 0.000 3/16464 740.0 0.181 0.181 0.164 -0.000 0.000 0.000 3/16464 750.0 0.179 0.179 0.162 -0.000 0.000 0.000 3/16464 760.0 0.177 0.177 0.160 -0.000 0.000 0.000 3/16464 770.0 0.175 0.175 0.158 -0.000 0.000 0.000 3/16464 780.0 0.173 0.173 0.156 -0.000 0.000 0.000 3/16464 790.0 0.171 0.171 0.154 -0.000 0.000 0.000 3/16464 800.0 0.168 0.168 0.153 -0.000 0.000 0.000 3/16464 810.0 0.167 0.167 0.151 -0.000 0.000 0.000 3/16464 820.0 0.165 0.165 0.149 -0.000 0.000 0.000 3/16464 830.0 0.163 0.163 0.147 -0.000 0.000 0.000 3/16464 840.0 0.161 0.161 0.146 -0.000 0.000 0.000 3/16464 850.0 0.159 0.159 0.144 -0.000 0.000 0.000 3/16464 860.0 0.157 0.157 0.143 -0.000 0.000 0.000 3/16464 870.0 0.155 0.155 0.141 -0.000 0.000 0.000 3/16464 880.0 0.154 0.154 0.139 -0.000 0.000 0.000 3/16464 890.0 0.152 0.152 0.138 -0.000 0.000 0.000 3/16464 900.0 0.151 0.151 0.136 -0.000 0.000 0.000 3/16464 910.0 0.149 0.149 0.135 -0.000 0.000 0.000 3/16464 920.0 0.147 0.147 0.134 -0.000 0.000 0.000 3/16464 930.0 0.146 0.146 0.132 -0.000 0.000 0.000 3/16464 940.0 0.144 0.144 0.131 -0.000 0.000 0.000 3/16464 950.0 0.143 0.143 0.130 -0.000 0.000 0.000 3/16464 960.0 0.141 0.141 0.128 -0.000 0.000 0.000 3/16464 970.0 0.140 0.140 0.127 -0.000 0.000 0.000 3/16464 980.0 0.139 0.139 0.126 -0.000 0.000 0.000 3/16464 990.0 0.137 0.137 0.125 -0.000 0.000 0.000 3/16464 1000.0 0.136 0.136 0.123 -0.000 0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:33:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|