----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:48:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.852489710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852489710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468191190000001 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.25764942221662 208.980 2 Bi 0.50000000000000 0.50000000000000 0.74235057778338 208.980 *3 O 0.50000000000000 0.00000000000000 0.86158583439005 15.999 4 O 0.00000000000000 0.50000000000000 0.86158583439005 15.999 5 O 0.50000000000000 0.00000000000000 0.13841416560994 15.999 6 O 0.00000000000000 0.50000000000000 0.13841416560994 15.999 *7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.852489710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852489710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468191190000001 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.25764942221662 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.74235057778338 208.980 > 2 *3 O 0.50000000000000 0.00000000000000 0.86158583439005 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.86158583439005 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.13841416560994 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.13841416560994 15.999 > 6 *7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.557469129999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.557469129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.936382380000001 Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.12882471110831 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.12882471110831 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.12882471110831 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.12882471110831 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.12882471110831 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.12882471110831 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.12882471110831 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.12882471110831 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.12882471110831 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.62882471110831 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.62882471110831 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.62882471110831 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.62882471110831 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.62882471110831 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.62882471110831 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.62882471110831 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.62882471110831 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.62882471110831 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.37117528889169 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.37117528889169 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.37117528889169 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.37117528889169 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.37117528889169 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.37117528889169 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.37117528889169 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.37117528889169 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.37117528889169 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.87117528889169 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.87117528889169 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.87117528889169 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.87117528889169 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.87117528889169 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.87117528889169 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.87117528889169 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.87117528889169 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.87117528889169 208.980 > 2 *37 O 0.16666666666667 0.00000000000000 0.43079291719503 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.43079291719503 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.43079291719503 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.43079291719503 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.43079291719503 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.43079291719503 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.43079291719503 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.43079291719503 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.43079291719503 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.93079291719503 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.93079291719503 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.93079291719503 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.93079291719503 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.93079291719503 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.93079291719503 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.93079291719503 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.93079291719503 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.93079291719503 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.43079291719503 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.43079291719503 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.43079291719503 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.43079291719503 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.43079291719503 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.43079291719503 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.43079291719503 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.43079291719503 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.43079291719503 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.93079291719503 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.93079291719503 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.93079291719503 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.93079291719503 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.93079291719503 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.93079291719503 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.93079291719503 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.93079291719503 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.93079291719503 15.999 > 4 73 O 0.16666666666667 0.00000000000000 0.06920708280497 15.999 > 5 74 O 0.50000000000000 0.00000000000000 0.06920708280497 15.999 > 5 75 O 0.83333333333333 0.00000000000000 0.06920708280497 15.999 > 5 76 O 0.16666666666667 0.33333333333333 0.06920708280497 15.999 > 5 77 O 0.50000000000000 0.33333333333333 0.06920708280497 15.999 > 5 78 O 0.83333333333333 0.33333333333333 0.06920708280497 15.999 > 5 79 O 0.16666666666667 0.66666666666667 0.06920708280497 15.999 > 5 80 O 0.50000000000000 0.66666666666667 0.06920708280497 15.999 > 5 81 O 0.83333333333333 0.66666666666667 0.06920708280497 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.56920708280497 15.999 > 5 83 O 0.50000000000000 0.00000000000000 0.56920708280497 15.999 > 5 84 O 0.83333333333333 0.00000000000000 0.56920708280497 15.999 > 5 85 O 0.16666666666667 0.33333333333333 0.56920708280497 15.999 > 5 86 O 0.50000000000000 0.33333333333333 0.56920708280497 15.999 > 5 87 O 0.83333333333333 0.33333333333333 0.56920708280497 15.999 > 5 88 O 0.16666666666667 0.66666666666667 0.56920708280497 15.999 > 5 89 O 0.50000000000000 0.66666666666667 0.56920708280497 15.999 > 5 90 O 0.83333333333333 0.66666666666667 0.56920708280497 15.999 > 5 91 O 0.00000000000000 0.16666666666667 0.06920708280497 15.999 > 6 92 O 0.33333333333333 0.16666666666667 0.06920708280497 15.999 > 6 93 O 0.66666666666667 0.16666666666667 0.06920708280497 15.999 > 6 94 O 0.00000000000000 0.50000000000000 0.06920708280497 15.999 > 6 95 O 0.33333333333333 0.50000000000000 0.06920708280497 15.999 > 6 96 O 0.66666666666667 0.50000000000000 0.06920708280497 15.999 > 6 97 O 0.00000000000000 0.83333333333333 0.06920708280497 15.999 > 6 98 O 0.33333333333333 0.83333333333333 0.06920708280497 15.999 > 6 99 O 0.66666666666667 0.83333333333333 0.06920708280497 15.999 > 6 100 O 0.00000000000000 0.16666666666667 0.56920708280497 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.56920708280497 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.56920708280497 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.56920708280497 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.56920708280497 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.56920708280497 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.56920708280497 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.56920708280497 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.56920708280497 15.999 > 6 *109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 7 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 7 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 7 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 7 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 7 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 7 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 7 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 7 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 7 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 7 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 7 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 7 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 7 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 7 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 7 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 7 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 7 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 7 *127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 8 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 8 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 8 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 8 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 8 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 8 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 8 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 8 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 8 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 8 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 8 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 8 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 8 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 8 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 8 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 8 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 8 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5351440 0.0000000 0.0000000 0.0000000 7.5351440 0.0000000 0.0000000 0.0000000 6.2531477 -------------------------- Born effective charges -------------------------- 1 Bi 5.2852010 0.0000000 0.0000000 0.0000000 5.2852010 0.0000000 0.0000000 0.0000000 2.9530867 2 Bi 5.2852010 0.0000000 0.0000000 0.0000000 5.2852010 0.0000000 0.0000000 0.0000000 2.9530867 3 O -2.1466291 0.0000000 0.0000000 0.0000000 -3.9529731 0.0000000 0.0000000 0.0000000 -2.4694940 4 O -3.9529731 0.0000000 0.0000000 0.0000000 -2.1466291 0.0000000 0.0000000 0.0000000 -2.4694940 5 O -2.1466291 0.0000000 0.0000000 0.0000000 -3.9529731 0.0000000 0.0000000 0.0000000 -2.4694940 6 O -3.9529731 0.0000000 0.0000000 0.0000000 -2.1466291 0.0000000 0.0000000 0.0000000 -2.4694940 7 Lu 3.6984483 0.0000000 0.0000000 0.0000000 3.6984483 0.0000000 0.0000000 0.0000000 5.8498814 8 I -2.0696459 0.0000000 0.0000000 0.0000000 -2.0696459 0.0000000 0.0000000 0.0000000 -1.8780787 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.355 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.366 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True 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 10:48:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:48:55]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.852489710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852489710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468191190000001 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.25764942221662 208.980 2 Bi 0.50000000000000 0.50000000000000 0.74235057778338 208.980 3 O 0.50000000000000 0.00000000000000 0.86158583439005 15.999 4 O 0.00000000000000 0.50000000000000 0.86158583439005 15.999 5 O 0.50000000000000 0.00000000000000 0.13841416560994 15.999 6 O 0.00000000000000 0.50000000000000 0.13841416560994 15.999 7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.557469129999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.557469129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.936382380000001 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.12882471110831 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.12882471110831 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.12882471110831 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.12882471110831 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.12882471110831 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.12882471110831 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.12882471110831 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.12882471110831 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.12882471110831 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.62882471110831 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.62882471110831 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.62882471110831 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.62882471110831 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.62882471110831 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.62882471110831 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.62882471110831 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.62882471110831 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.62882471110831 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.37117528889169 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.37117528889169 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.37117528889169 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.37117528889169 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.37117528889169 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.37117528889169 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.37117528889169 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.37117528889169 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.37117528889169 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.87117528889169 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.87117528889169 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.87117528889169 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.87117528889169 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.87117528889169 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.87117528889169 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.87117528889169 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.87117528889169 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.87117528889169 208.980 > 19 37 O 0.16666666666667 0.00000000000000 0.43079291719503 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.43079291719503 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.43079291719503 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.43079291719503 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.43079291719503 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.43079291719503 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.43079291719503 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.43079291719503 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.43079291719503 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.93079291719503 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.93079291719503 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.93079291719503 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.93079291719503 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.93079291719503 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.93079291719503 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.93079291719503 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.93079291719503 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.93079291719503 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.43079291719503 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.43079291719503 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.43079291719503 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.43079291719503 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.43079291719503 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.43079291719503 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.43079291719503 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.43079291719503 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.43079291719503 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.93079291719503 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.93079291719503 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.93079291719503 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.93079291719503 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.93079291719503 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.93079291719503 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.93079291719503 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.93079291719503 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.93079291719503 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.06920708280497 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.06920708280497 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.06920708280497 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.06920708280497 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.06920708280497 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.06920708280497 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.06920708280497 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.06920708280497 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.06920708280497 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.56920708280497 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.56920708280497 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.56920708280497 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.56920708280497 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.56920708280497 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.56920708280497 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.56920708280497 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.56920708280497 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.56920708280497 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.06920708280497 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.06920708280497 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.06920708280497 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.06920708280497 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.06920708280497 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.06920708280497 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.06920708280497 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.06920708280497 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.06920708280497 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.56920708280497 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.56920708280497 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.56920708280497 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.56920708280497 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.56920708280497 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.56920708280497 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.56920708280497 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.56920708280497 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.56920708280497 15.999 > 91 109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 109 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 109 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 109 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 109 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 109 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 109 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 109 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 109 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 109 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 109 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 109 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 109 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 109 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 109 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 109 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 109 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 109 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5351440 0.0000000 0.0000000 0.0000000 7.5351440 0.0000000 0.0000000 0.0000000 6.2531477 -------------------------- Born effective charges -------------------------- 1 Bi 5.2852010 0.0000000 0.0000000 0.0000000 5.2852010 0.0000000 0.0000000 0.0000000 2.9530867 2 Bi 5.2852010 0.0000000 0.0000000 0.0000000 5.2852010 0.0000000 0.0000000 0.0000000 2.9530867 3 O -2.1466291 0.0000000 0.0000000 0.0000000 -3.9529731 0.0000000 0.0000000 0.0000000 -2.4694940 4 O -3.9529731 0.0000000 0.0000000 0.0000000 -2.1466291 0.0000000 0.0000000 0.0000000 -2.4694940 5 O -2.1466291 0.0000000 0.0000000 0.0000000 -3.9529731 0.0000000 0.0000000 0.0000000 -2.4694940 6 O -3.9529731 0.0000000 0.0000000 0.0000000 -2.1466291 0.0000000 0.0000000 0.0000000 -2.4694940 7 Lu 3.6984483 0.0000000 0.0000000 0.0000000 3.6984483 0.0000000 0.0000000 0.0000000 5.8498814 8 I -2.0696459 0.0000000 0.0000000 0.0000000 -2.0696459 0.0000000 0.0000000 0.0000000 -1.8780787 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 10:49:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:49:05]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.852489710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852489710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468191190000001 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.25764942221662 208.980 2 Bi 0.50000000000000 0.50000000000000 0.74235057778338 208.980 3 O 0.50000000000000 0.00000000000000 0.86158583439005 15.999 4 O 0.00000000000000 0.50000000000000 0.86158583439005 15.999 5 O 0.50000000000000 0.00000000000000 0.13841416560994 15.999 6 O 0.00000000000000 0.50000000000000 0.13841416560994 15.999 7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.557469129999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.557469129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.936382380000001 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.12882471110831 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.12882471110831 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.12882471110831 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.12882471110831 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.12882471110831 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.12882471110831 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.12882471110831 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.12882471110831 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.12882471110831 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.62882471110831 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.62882471110831 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.62882471110831 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.62882471110831 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.62882471110831 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.62882471110831 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.62882471110831 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.62882471110831 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.62882471110831 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.37117528889169 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.37117528889169 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.37117528889169 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.37117528889169 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.37117528889169 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.37117528889169 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.37117528889169 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.37117528889169 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.37117528889169 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.87117528889169 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.87117528889169 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.87117528889169 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.87117528889169 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.87117528889169 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.87117528889169 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.87117528889169 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.87117528889169 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.87117528889169 208.980 > 19 37 O 0.16666666666667 0.00000000000000 0.43079291719503 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.43079291719503 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.43079291719503 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.43079291719503 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.43079291719503 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.43079291719503 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.43079291719503 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.43079291719503 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.43079291719503 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.93079291719503 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.93079291719503 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.93079291719503 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.93079291719503 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.93079291719503 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.93079291719503 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.93079291719503 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.93079291719503 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.93079291719503 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.43079291719503 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.43079291719503 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.43079291719503 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.43079291719503 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.43079291719503 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.43079291719503 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.43079291719503 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.43079291719503 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.43079291719503 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.93079291719503 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.93079291719503 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.93079291719503 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.93079291719503 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.93079291719503 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.93079291719503 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.93079291719503 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.93079291719503 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.93079291719503 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.06920708280497 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.06920708280497 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.06920708280497 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.06920708280497 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.06920708280497 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.06920708280497 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.06920708280497 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.06920708280497 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.06920708280497 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.56920708280497 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.56920708280497 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.56920708280497 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.56920708280497 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.56920708280497 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.56920708280497 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.56920708280497 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.56920708280497 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.56920708280497 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.06920708280497 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.06920708280497 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.06920708280497 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.06920708280497 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.06920708280497 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.06920708280497 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.06920708280497 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.06920708280497 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.06920708280497 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.56920708280497 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.56920708280497 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.56920708280497 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.56920708280497 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.56920708280497 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.56920708280497 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.56920708280497 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.56920708280497 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.56920708280497 15.999 > 91 109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 109 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 109 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 109 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 109 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 109 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 109 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 109 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 109 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 109 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 109 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 109 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 109 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 109 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 109 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 109 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 109 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 109 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5351440 0.0000000 0.0000000 0.0000000 7.5351440 0.0000000 0.0000000 0.0000000 6.2531477 -------------------------- Born effective charges -------------------------- 1 Bi 5.2852010 0.0000000 0.0000000 0.0000000 5.2852010 0.0000000 0.0000000 0.0000000 2.9530867 2 Bi 5.2852010 0.0000000 0.0000000 0.0000000 5.2852010 0.0000000 0.0000000 0.0000000 2.9530867 3 O -2.1466291 0.0000000 0.0000000 0.0000000 -3.9529731 0.0000000 0.0000000 0.0000000 -2.4694940 4 O -3.9529731 0.0000000 0.0000000 0.0000000 -2.1466291 0.0000000 0.0000000 0.0000000 -2.4694940 5 O -2.1466291 0.0000000 0.0000000 0.0000000 -3.9529731 0.0000000 0.0000000 0.0000000 -2.4694940 6 O -3.9529731 0.0000000 0.0000000 0.0000000 -2.1466291 0.0000000 0.0000000 0.0000000 -2.4694940 7 Lu 3.6984483 0.0000000 0.0000000 0.0000000 3.6984483 0.0000000 0.0000000 0.0000000 5.8498814 8 I -2.0696459 0.0000000 0.0000000 0.0000000 -2.0696459 0.0000000 0.0000000 0.0000000 -1.8780787 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) Max drift of fc2: -0.00000000 (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 ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 291, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 84 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 1.764 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 9.142 ( 0.000 0.000 0.000) 0.000 11.873 ( 0.000 0.000 0.000) 0.000 13.365 ( 0.000 0.000 0.000) 0.000 13.864 ( 0.000 0.000 0.000) 0.000 13.864 ( 0.000 0.000 0.000) 0.000 14.145 ( 0.000 0.000 0.000) 0.000 14.145 ( 0.000 0.000 0.000) 0.000 16.303 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 17.201 0.000 0.000) 17.201 0.595 ( 28.328 0.000 0.000) 28.328 0.854 ( 41.478 0.000 0.000) 41.478 1.806 ( 3.021 0.000 0.000) 3.021 1.813 ( 4.579 0.000 0.000) 4.579 1.928 ( 0.473 0.000 0.000) 0.473 2.189 ( 8.217 0.000 0.000) 8.217 2.283 ( 6.325 0.000 0.000) 6.325 3.028 ( -0.920 0.000 0.000) 0.920 3.116 ( 5.377 0.000 0.000) 5.377 3.802 ( 2.557 0.000 0.000) 2.557 5.303 ( -14.666 0.000 0.000) 14.666 8.112 ( 13.035 0.000 0.000) 13.035 8.599 ( 13.184 0.000 0.000) 13.184 8.640 ( 14.650 0.000 0.000) 14.650 9.106 ( -2.548 0.000 0.000) 2.548 11.298 ( 7.337 0.000 0.000) 7.337 11.842 ( -2.971 0.000 0.000) 2.971 13.344 ( -1.903 0.000 0.000) 1.903 13.821 ( -4.361 0.000 0.000) 4.361 13.944 ( 7.564 0.000 0.000) 7.564 14.120 ( -2.419 0.000 0.000) 2.419 15.982 ( -7.058 0.000 0.000) 7.058 16.294 ( -1.642 0.000 0.000) 1.642 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 19.640 0.000 0.000) 19.640 1.108 ( 22.584 0.000 0.000) 22.584 1.631 ( 35.736 0.000 0.000) 35.736 1.845 ( 0.757 0.000 0.000) 0.757 1.928 ( 6.431 0.000 0.000) 6.431 1.944 ( 1.320 0.000 0.000) 1.320 2.436 ( 15.452 0.000 0.000) 15.452 2.436 ( 8.023 0.000 0.000) 8.023 3.001 ( -1.770 0.000 0.000) 1.770 3.250 ( 7.795 0.000 0.000) 7.795 3.901 ( 7.799 0.000 0.000) 7.799 4.963 ( -17.598 0.000 0.000) 17.598 8.481 ( 23.252 0.000 0.000) 23.252 8.771 ( -6.766 0.000 0.000) 6.766 8.976 ( 23.930 0.000 0.000) 23.930 9.237 ( 19.204 0.000 0.000) 19.204 11.501 ( 12.480 0.000 0.000) 12.480 11.765 ( -4.453 0.000 0.000) 4.453 13.300 ( -2.093 0.000 0.000) 2.093 13.691 ( -8.649 0.000 0.000) 8.649 14.049 ( -4.705 0.000 0.000) 4.705 14.142 ( 11.600 0.000 0.000) 11.600 15.808 ( -9.859 0.000 0.000) 9.859 16.216 ( -6.337 0.000 0.000) 6.337 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 20.347 0.000 0.000) 20.347 1.482 ( 14.652 0.000 0.000) 14.652 1.846 ( -0.319 0.000 0.000) 0.319 1.988 ( 3.407 0.000 0.000) 3.407 2.052 ( 5.780 0.000 0.000) 5.780 2.254 ( 25.917 0.000 0.000) 25.917 2.564 ( 4.042 0.000 0.000) 4.042 2.748 ( 14.285 0.000 0.000) 14.285 2.959 ( -2.471 0.000 0.000) 2.471 3.445 ( 12.517 0.000 0.000) 12.517 4.107 ( 12.095 0.000 0.000) 12.095 4.656 ( -12.056 0.000 0.000) 12.056 8.524 ( -15.408 0.000 0.000) 15.408 9.007 ( 28.445 0.000 0.000) 28.445 9.528 ( 30.598 0.000 0.000) 30.598 9.681 ( 22.380 0.000 0.000) 22.380 11.670 ( -5.019 0.000 0.000) 5.019 11.769 ( 13.628 0.000 0.000) 13.628 13.281 ( 0.648 0.000 0.000) 0.648 13.477 ( -12.771 0.000 0.000) 12.771 13.935 ( -6.618 0.000 0.000) 6.618 14.381 ( 11.721 0.000 0.000) 11.721 15.596 ( -11.310 0.000 0.000) 11.310 16.046 ( -10.229 0.000 0.000) 10.229 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 19.592 0.000 0.000) 19.592 1.688 ( 6.307 0.000 0.000) 6.307 1.842 ( 0.027 0.000 0.000) 0.027 2.089 ( 6.431 0.000 0.000) 6.431 2.152 ( 4.101 0.000 0.000) 4.101 2.568 ( 0.558 0.000 0.000) 0.558 2.684 ( 13.776 0.000 0.000) 13.776 2.905 ( -2.890 0.000 0.000) 2.890 2.957 ( 5.842 0.000 0.000) 5.842 3.755 ( 17.626 0.000 0.000) 17.626 4.353 ( 11.791 0.000 0.000) 11.791 4.510 ( -2.469 0.000 0.000) 2.469 8.206 ( -15.565 0.000 0.000) 15.565 9.576 ( 27.573 0.000 0.000) 27.573 10.081 ( 17.090 0.000 0.000) 17.090 10.167 ( 32.663 0.000 0.000) 32.663 11.570 ( -4.739 0.000 0.000) 4.739 12.015 ( 10.357 0.000 0.000) 10.357 13.183 ( -16.475 0.000 0.000) 16.475 13.344 ( 5.889 0.000 0.000) 5.889 13.790 ( -7.628 0.000 0.000) 7.628 14.594 ( 9.333 0.000 0.000) 9.333 15.358 ( -12.490 0.000 0.000) 12.490 15.828 ( -11.082 0.000 0.000) 11.082 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 2.006 0.000 0.000) 2.006 1.844 ( 3.343 0.000 0.000) 3.343 1.869 ( 14.220 0.000 0.000) 14.220 2.216 ( 2.335 0.000 0.000) 2.335 2.220 ( 6.014 0.000 0.000) 6.014 2.534 ( -2.357 0.000 0.000) 2.357 2.847 ( -2.705 0.000 0.000) 2.705 2.904 ( 7.852 0.000 0.000) 7.852 2.980 ( -2.753 0.000 0.000) 2.753 4.094 ( 14.993 0.000 0.000) 14.993 4.533 ( 3.569 0.000 0.000) 3.569 4.554 ( 7.973 0.000 0.000) 7.973 7.931 ( -11.311 0.000 0.000) 11.311 10.066 ( 20.477 0.000 0.000) 20.477 10.351 ( 9.884 0.000 0.000) 9.884 10.799 ( 29.712 0.000 0.000) 29.712 11.489 ( -3.281 0.000 0.000) 3.281 12.171 ( 5.379 0.000 0.000) 5.379 12.828 ( -18.574 0.000 0.000) 18.574 13.504 ( 9.366 0.000 0.000) 9.366 13.643 ( -6.702 0.000 0.000) 6.702 14.746 ( 5.841 0.000 0.000) 5.841 15.109 ( -11.912 0.000 0.000) 11.912 15.628 ( -8.432 0.000 0.000) 8.432 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 0.470 0.000 0.000) 0.470 1.859 ( 0.369 0.000 0.000) 0.369 2.134 ( 8.299 0.000 0.000) 8.299 2.246 ( 0.748 0.000 0.000) 0.748 2.308 ( 2.446 0.000 0.000) 2.446 2.497 ( -1.076 0.000 0.000) 1.076 2.805 ( -1.248 0.000 0.000) 1.248 2.898 ( -3.673 0.000 0.000) 3.673 3.005 ( 2.463 0.000 0.000) 2.463 4.311 ( 5.869 0.000 0.000) 5.869 4.601 ( 2.185 0.000 0.000) 2.185 4.661 ( 2.656 0.000 0.000) 2.656 7.774 ( -4.128 0.000 0.000) 4.128 10.356 ( 7.709 0.000 0.000) 7.709 10.479 ( 3.082 0.000 0.000) 3.082 11.287 ( 16.061 0.000 0.000) 16.061 11.444 ( -1.121 0.000 0.000) 1.121 12.238 ( 1.549 0.000 0.000) 1.549 12.494 ( -12.109 0.000 0.000) 12.109 13.543 ( -2.813 0.000 0.000) 2.813 13.666 ( 5.206 0.000 0.000) 5.206 14.824 ( 1.977 0.000 0.000) 1.977 14.920 ( -5.720 0.000 0.000) 5.720 15.509 ( -3.155 0.000 0.000) 3.155 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 12.369 12.369 0.000) 17.493 0.540 ( 13.234 13.234 0.000) 18.716 1.309 ( 28.367 28.367 0.000) 40.118 1.812 ( 1.709 1.709 0.000) 2.417 1.903 ( 6.496 6.496 0.000) 9.187 1.988 ( 3.288 3.288 0.000) 4.651 2.245 ( 6.183 6.183 0.000) 8.745 2.347 ( 6.580 6.580 0.000) 9.305 3.025 ( -1.243 -1.243 0.000) 1.758 3.181 ( 6.906 6.906 0.000) 9.766 3.815 ( 1.684 1.684 0.000) 2.382 5.190 ( -10.710 -10.710 0.000) 15.146 7.989 ( 0.317 0.317 0.000) 0.448 8.373 ( -4.785 -4.785 0.000) 6.767 9.055 ( -4.368 -4.368 0.000) 6.178 9.089 ( 25.542 25.542 0.000) 36.121 11.476 ( 12.153 12.153 0.000) 17.187 11.823 ( -1.688 -1.688 0.000) 2.388 13.284 ( -4.531 -4.531 0.000) 6.408 13.705 ( -7.928 -7.928 0.000) 11.211 14.016 ( -6.052 -6.052 0.000) 8.559 14.091 ( 10.757 10.757 0.000) 15.212 15.993 ( -4.330 -4.330 0.000) 6.124 16.339 ( 2.842 2.842 0.000) 4.019 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 17.684 7.547 0.000) 19.227 0.981 ( 25.114 -5.083 0.000) 25.624 1.817 ( 18.947 14.123 0.000) 23.631 1.847 ( 1.324 0.920 0.000) 1.612 2.034 ( 6.310 9.052 0.000) 11.035 2.071 ( 8.423 8.210 0.000) 11.762 2.449 ( 13.597 1.533 0.000) 13.683 2.509 ( 8.170 7.666 0.000) 11.203 3.001 ( -0.904 0.810 0.000) 1.214 3.345 ( 8.833 8.635 0.000) 12.352 3.894 ( 6.905 -0.376 0.000) 6.915 4.920 ( -14.987 -4.382 0.000) 15.614 8.203 ( 18.962 -19.133 0.000) 26.937 8.416 ( 7.477 -22.426 0.000) 23.639 8.911 ( -8.412 -3.771 0.000) 9.218 9.623 ( 26.509 23.036 0.000) 35.120 11.731 ( 13.470 18.534 0.000) 22.912 11.783 ( -2.178 2.010 0.000) 2.964 13.189 ( -4.773 -10.510 0.000) 11.543 13.524 ( -10.437 -12.987 0.000) 16.661 13.904 ( -5.579 -10.249 0.000) 11.669 14.333 ( 13.042 15.085 0.000) 19.941 15.835 ( -10.109 -1.520 0.000) 10.222 16.340 ( -2.919 10.963 0.000) 11.345 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 19.431 4.970 0.000) 20.056 1.438 ( 19.551 -3.610 0.000) 19.882 1.859 ( -0.024 1.295 0.000) 1.295 1.986 ( 3.425 4.722 0.000) 5.834 2.156 ( 5.902 9.557 0.000) 11.232 2.397 ( 18.513 6.028 0.000) 19.470 2.628 ( 3.372 6.947 0.000) 7.722 2.736 ( 13.713 -1.030 0.000) 13.751 2.988 ( -0.800 4.532 0.000) 4.602 3.544 ( 12.019 9.265 0.000) 15.176 4.091 ( 12.117 -1.283 0.000) 12.185 4.645 ( -11.439 -1.245 0.000) 11.506 8.469 ( -8.301 -8.079 0.000) 11.583 8.674 ( 26.833 -27.621 0.000) 38.509 8.894 ( 12.267 -32.206 0.000) 34.463 10.126 ( 23.470 16.046 0.000) 28.431 11.740 ( -2.063 7.642 0.000) 7.916 12.000 ( 12.838 19.485 0.000) 23.334 13.106 ( -3.177 -17.077 0.000) 17.370 13.283 ( -13.768 -16.279 0.000) 21.321 13.790 ( -5.677 -10.445 0.000) 11.888 14.593 ( 12.604 17.829 0.000) 21.834 15.614 ( -11.845 -0.999 0.000) 11.887 16.234 ( -7.309 16.657 0.000) 18.190 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 19.284 3.826 0.000) 19.660 1.735 ( 9.827 3.425 0.000) 10.407 1.856 ( -0.023 1.380 0.000) 1.380 2.064 ( 5.179 0.837 0.000) 5.246 2.265 ( 4.890 10.573 0.000) 11.649 2.628 ( 0.963 1.674 0.000) 1.931 2.733 ( 11.010 4.787 0.000) 12.005 2.944 ( 6.152 -1.204 0.000) 6.268 2.955 ( -2.256 6.915 0.000) 7.274 3.835 ( 16.357 7.690 0.000) 18.075 4.341 ( 12.073 -0.916 0.000) 12.107 4.498 ( -2.924 -1.189 0.000) 3.157 8.204 ( -14.928 -0.374 0.000) 14.932 9.227 ( 27.476 -30.672 0.000) 41.179 9.261 ( 20.806 -47.929 0.000) 52.250 10.551 ( 18.959 4.319 0.000) 19.445 11.705 ( -1.165 14.604 0.000) 14.651 12.215 ( 8.234 16.201 0.000) 18.174 12.976 ( -16.766 -17.951 0.000) 24.562 13.059 ( -2.262 -25.601 0.000) 25.701 13.703 ( -2.036 -6.349 0.000) 6.668 14.822 ( 9.982 19.607 0.000) 22.002 15.368 ( -12.597 -0.527 0.000) 12.608 16.069 ( -8.570 20.948 0.000) 22.633 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 2.793 7.967 0.000) 8.442 1.860 ( 0.879 1.326 0.000) 1.591 1.900 ( 16.659 3.482 0.000) 17.020 2.182 ( 5.635 -1.571 0.000) 5.850 2.347 ( 3.151 12.215 0.000) 12.615 2.621 ( -0.455 5.726 0.000) 5.744 2.853 ( -1.176 0.396 0.000) 1.241 2.962 ( 4.893 6.588 0.000) 8.206 2.973 ( -2.570 -0.558 0.000) 2.630 4.150 ( 13.921 5.425 0.000) 14.941 4.511 ( 3.185 -2.162 0.000) 3.849 4.548 ( 8.238 -0.396 0.000) 8.247 7.933 ( -11.440 -0.221 0.000) 11.442 9.648 ( 16.636 -48.814 0.000) 51.571 9.727 ( 21.474 -30.417 0.000) 37.233 10.876 ( 13.416 -13.261 0.000) 18.864 11.706 ( 1.632 22.340 0.000) 22.400 12.332 ( 3.947 11.670 0.000) 12.320 12.627 ( -17.606 -17.322 0.000) 24.699 12.981 ( -5.756 -36.071 0.000) 36.528 13.736 ( 5.029 -0.323 0.000) 5.040 14.985 ( 6.243 20.717 0.000) 21.637 15.123 ( -11.391 0.848 0.000) 11.423 15.912 ( -6.690 24.036 0.000) 24.949 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.304 1.011 0.000) 1.056 1.879 ( 0.586 8.854 0.000) 8.873 2.175 ( 8.841 4.168 0.000) 9.775 2.261 ( 2.009 -1.890 0.000) 2.758 2.386 ( 0.752 13.204 0.000) 13.225 2.621 ( 0.339 8.934 0.000) 8.940 2.809 ( -1.743 0.383 0.000) 1.784 2.891 ( -3.793 -0.575 0.000) 3.837 3.043 ( 2.213 4.037 0.000) 4.604 4.351 ( 5.463 4.005 0.000) 6.774 4.574 ( 2.103 -2.608 0.000) 3.351 4.659 ( 2.791 -0.003 0.000) 2.791 7.772 ( -4.240 -0.691 0.000) 4.296 9.884 ( 6.286 -44.239 0.000) 44.683 10.037 ( 8.435 -28.776 0.000) 29.987 11.068 ( 5.155 -30.303 0.000) 30.738 11.774 ( 4.143 27.777 0.000) 28.085 12.320 ( -10.852 -14.937 0.000) 18.463 12.388 ( 1.646 11.483 0.000) 11.600 12.867 ( -4.018 -44.885 0.000) 45.065 13.845 ( 3.973 1.347 0.000) 4.195 14.946 ( -5.279 2.647 0.000) 5.906 15.068 ( 2.109 21.243 0.000) 21.348 15.818 ( -2.520 25.711 0.000) 25.834 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 13.683 13.683 0.000) 19.351 1.064 ( 13.242 13.242 0.000) 18.728 1.876 ( 1.482 1.482 0.000) 2.096 2.111 ( 11.967 11.967 0.000) 16.924 2.182 ( 6.182 6.182 0.000) 8.742 2.233 ( 9.514 9.514 0.000) 13.456 2.523 ( 6.796 6.796 0.000) 9.611 2.671 ( 5.625 5.625 0.000) 7.954 3.073 ( 6.593 6.593 0.000) 9.324 3.554 ( 11.266 11.266 0.000) 15.932 3.917 ( 3.850 3.850 0.000) 5.445 4.788 ( -8.568 -8.568 0.000) 12.118 7.980 ( -1.135 -1.135 0.000) 1.605 8.078 ( -9.888 -9.888 0.000) 13.984 8.786 ( -9.252 -9.252 0.000) 13.084 10.010 ( 15.436 15.436 0.000) 21.829 11.854 ( 5.109 5.109 0.000) 7.225 12.112 ( 18.250 18.250 0.000) 25.809 12.929 ( -14.227 -14.227 0.000) 20.119 13.236 ( -15.505 -15.505 0.000) 21.928 13.727 ( -7.434 -7.434 0.000) 10.513 14.662 ( 16.999 16.999 0.000) 24.040 15.728 ( -8.135 -8.135 0.000) 11.505 16.526 ( 5.861 5.861 0.000) 8.289 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 17.104 10.285 0.000) 19.958 1.422 ( 20.075 3.773 0.000) 20.426 1.894 ( 0.276 1.980 0.000) 1.999 2.178 ( 0.819 12.841 0.000) 12.867 2.392 ( 6.963 13.033 0.000) 14.776 2.443 ( 13.605 0.471 0.000) 13.613 2.719 ( 11.454 -0.144 0.000) 11.455 2.724 ( 1.100 1.425 0.000) 1.800 3.188 ( 2.957 13.268 0.000) 13.594 3.778 ( 11.779 13.173 0.000) 17.671 4.080 ( 11.853 1.205 0.000) 11.914 4.603 ( -9.085 -3.080 0.000) 9.593 8.036 ( 5.205 -28.338 0.000) 28.812 8.139 ( 15.551 -21.955 0.000) 26.904 8.538 ( -15.205 -9.115 0.000) 17.728 10.252 ( 9.195 -1.518 0.000) 9.320 11.972 ( 6.063 14.336 0.000) 15.566 12.405 ( 7.498 17.133 0.000) 18.702 12.677 ( -7.674 -21.712 0.000) 23.028 12.907 ( -17.395 -20.672 0.000) 27.017 13.603 ( -4.792 -8.326 0.000) 9.606 14.989 ( 15.328 20.385 0.000) 25.505 15.540 ( -10.245 -5.680 0.000) 11.714 16.567 ( -1.187 14.230 0.000) 14.279 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 18.335 8.303 0.000) 20.127 1.794 ( 16.081 3.465 0.000) 16.450 1.893 ( -0.157 2.138 0.000) 2.144 2.193 ( 0.925 11.116 0.000) 11.154 2.529 ( 6.784 14.715 0.000) 16.203 2.642 ( 5.155 0.621 0.000) 5.192 2.774 ( 4.972 -0.191 0.000) 4.975 2.916 ( 6.979 -1.218 0.000) 7.085 3.188 ( -1.913 13.471 0.000) 13.606 4.039 ( 13.849 11.944 0.000) 18.288 4.336 ( 12.602 1.130 0.000) 12.653 4.465 ( -3.974 -2.046 0.000) 4.470 8.172 ( -10.346 -3.926 0.000) 11.066 8.290 ( 9.080 -47.062 0.000) 47.930 8.539 ( 23.038 -34.527 0.000) 41.508 10.382 ( 3.556 -16.853 0.000) 17.224 12.072 ( 3.249 18.125 0.000) 18.413 12.291 ( -11.944 -24.618 0.000) 27.362 12.559 ( -16.405 -22.049 0.000) 27.483 12.712 ( 3.363 7.585 0.000) 8.297 13.562 ( 1.434 -7.967 0.000) 8.095 15.261 ( 11.665 22.563 0.000) 25.400 15.333 ( -10.166 -2.430 0.000) 10.453 16.504 ( -4.463 19.974 0.000) 20.467 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 0.197 1.964 0.000) 1.974 2.012 ( 17.094 7.499 0.000) 18.667 2.033 ( 7.479 8.829 0.000) 11.571 2.225 ( 2.424 6.980 0.000) 7.389 2.653 ( 5.298 16.982 0.000) 17.789 2.701 ( 2.485 2.555 0.000) 3.564 2.859 ( 1.588 0.180 0.000) 1.598 2.968 ( -1.783 0.523 0.000) 1.859 3.158 ( -0.302 11.428 0.000) 11.432 4.300 ( 11.509 9.284 0.000) 14.787 4.450 ( 1.930 -3.817 0.000) 4.277 4.553 ( 8.737 1.429 0.000) 8.853 7.875 ( -13.469 -8.830 0.000) 16.105 8.641 ( 19.766 -47.594 0.000) 51.535 9.001 ( 21.690 -39.337 0.000) 44.920 10.382 ( -3.630 -31.352 0.000) 31.561 12.044 ( -7.006 -6.257 0.000) 9.394 12.055 ( -10.986 -40.075 0.000) 41.554 12.336 ( -4.090 3.598 0.000) 5.447 12.698 ( -3.694 8.798 0.000) 9.542 13.652 ( 6.322 -7.399 0.000) 9.732 15.148 ( -7.931 2.103 0.000) 8.205 15.449 ( 7.115 23.714 0.000) 24.759 16.413 ( -4.237 23.466 0.000) 23.846 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 0.172 1.758 0.000) 1.766 2.110 ( 1.308 13.380 0.000) 13.443 2.275 ( 1.739 3.482 0.000) 3.892 2.295 ( 9.424 7.603 0.000) 12.109 2.728 ( 1.889 19.285 0.000) 19.377 2.762 ( 3.570 3.515 0.000) 5.010 2.834 ( -3.173 2.995 0.000) 4.364 2.885 ( -4.391 0.802 0.000) 4.463 3.171 ( 0.819 8.322 0.000) 8.362 4.467 ( 4.515 7.433 0.000) 8.697 4.499 ( 1.814 -4.902 0.000) 5.227 4.673 ( 3.052 1.720 0.000) 3.503 7.683 ( -5.130 -11.683 0.000) 12.759 8.980 ( 11.186 -41.530 0.000) 43.010 9.333 ( 9.601 -39.418 0.000) 40.570 10.270 ( -5.240 -45.992 0.000) 46.290 11.883 ( -5.147 -48.657 0.000) 48.929 11.903 ( -4.435 -22.518 0.000) 22.951 12.320 ( 0.337 21.590 0.000) 21.593 12.625 ( -2.432 7.973 0.000) 8.336 13.758 ( 3.206 -8.948 0.000) 9.505 15.034 ( -3.128 6.295 0.000) 7.030 15.544 ( 2.370 24.172 0.000) 24.288 16.351 ( -1.683 25.130 0.000) 25.187 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 14.404 14.404 0.000) 20.370 1.604 ( 13.709 13.709 0.000) 19.388 1.926 ( 0.979 0.979 0.000) 1.385 2.443 ( 6.332 6.332 0.000) 8.955 2.451 ( 6.888 6.888 0.000) 9.740 2.638 ( 10.698 10.698 0.000) 15.129 2.730 ( 0.081 0.081 0.000) 0.114 2.760 ( 5.166 5.166 0.000) 7.306 3.386 ( 4.941 4.941 0.000) 6.987 4.035 ( 12.244 12.244 0.000) 17.316 4.189 ( 9.963 9.963 0.000) 14.090 4.520 ( -5.083 -5.083 0.000) 7.189 7.585 ( -15.139 -15.139 0.000) 21.409 7.875 ( -4.190 -4.190 0.000) 5.925 8.322 ( -13.253 -13.253 0.000) 18.743 10.157 ( -6.412 -6.412 0.000) 9.068 12.139 ( -24.565 -24.565 0.000) 34.740 12.255 ( 12.792 12.792 0.000) 18.090 12.467 ( -23.040 -23.040 0.000) 32.583 12.794 ( 13.857 13.857 0.000) 19.597 13.450 ( -6.742 -6.742 0.000) 9.534 15.374 ( 17.651 17.651 0.000) 24.962 15.412 ( -6.610 -6.610 0.000) 9.348 16.766 ( 5.855 5.855 0.000) 8.281 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 16.581 12.050 0.000) 20.497 1.915 ( 15.900 8.919 0.000) 18.231 1.934 ( 0.130 1.860 0.000) 1.864 2.447 ( -0.120 13.123 0.000) 13.124 2.664 ( 7.162 1.567 0.000) 7.332 2.758 ( 3.908 -0.954 0.000) 4.022 2.810 ( 7.185 12.083 0.000) 14.058 2.918 ( 8.958 2.623 0.000) 9.335 3.403 ( -1.816 7.045 0.000) 7.275 4.279 ( 12.103 11.441 0.000) 16.655 4.417 ( -4.461 -2.674 0.000) 5.200 4.421 ( 11.803 7.885 0.000) 14.195 7.421 ( -3.625 -37.925 0.000) 38.098 7.952 ( 10.850 -22.659 0.000) 25.123 8.052 ( -10.786 -8.976 0.000) 14.032 10.012 ( -8.711 -18.042 0.000) 20.035 11.666 ( -22.469 -32.111 0.000) 39.191 11.985 ( -23.604 -26.372 0.000) 35.392 12.483 ( 9.123 13.415 0.000) 16.223 12.945 ( -0.271 10.144 0.000) 10.148 13.378 ( 0.948 -10.517 0.000) 10.560 15.293 ( -4.951 -1.069 0.000) 5.065 15.680 ( 12.877 18.904 0.000) 22.873 16.821 ( 0.265 11.576 0.000) 11.579 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 0.114 2.066 0.000) 2.069 2.193 ( 16.263 10.499 0.000) 19.358 2.193 ( 11.295 8.241 0.000) 13.982 2.440 ( -0.559 12.724 0.000) 12.736 2.742 ( 2.612 1.781 0.000) 3.162 2.863 ( 4.306 0.299 0.000) 4.316 2.911 ( 2.037 5.669 0.000) 6.024 3.076 ( 6.386 12.910 0.000) 14.403 3.359 ( -1.896 7.882 0.000) 8.107 4.367 ( -0.386 -4.288 0.000) 4.306 4.500 ( 9.507 10.138 0.000) 13.899 4.627 ( 8.366 6.309 0.000) 10.478 7.298 ( -9.821 -46.110 0.000) 47.144 8.058 ( 12.665 -13.142 0.000) 18.251 8.248 ( 16.867 -34.403 0.000) 38.315 9.765 ( -17.003 -27.731 0.000) 32.528 11.255 ( -18.223 -37.674 0.000) 41.850 11.567 ( -16.836 -31.151 0.000) 35.410 12.625 ( 5.243 14.918 0.000) 15.813 12.834 ( -7.994 3.407 0.000) 8.689 13.449 ( 4.172 -12.924 0.000) 13.581 15.221 ( -2.308 5.277 0.000) 5.760 15.885 ( 7.595 19.368 0.000) 20.804 16.802 ( -1.598 15.276 0.000) 15.359 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 0.100 2.121 0.000) 2.124 2.356 ( 5.210 9.394 0.000) 10.742 2.420 ( -1.639 11.981 0.000) 12.092 2.469 ( 9.590 9.627 0.000) 13.588 2.786 ( 1.477 0.312 0.000) 1.509 2.886 ( -3.157 2.374 0.000) 3.950 2.907 ( 0.587 3.348 0.000) 3.399 3.163 ( 2.239 20.713 0.000) 20.833 3.338 ( -0.367 7.499 0.000) 7.508 4.383 ( 1.085 -6.473 0.000) 6.563 4.637 ( 3.715 9.284 0.000) 10.000 4.742 ( 2.975 5.429 0.000) 6.191 7.122 ( -5.437 -44.353 0.000) 44.685 8.428 ( 18.589 -14.042 0.000) 23.297 8.532 ( 8.940 -39.512 0.000) 40.510 9.366 ( -18.797 -41.184 0.000) 45.270 10.977 ( -8.148 -40.465 0.000) 41.278 11.345 ( -5.383 -32.817 0.000) 33.255 12.694 ( 1.705 15.343 0.000) 15.438 12.703 ( -3.910 -0.180 0.000) 3.914 13.508 ( 1.505 -15.806 0.000) 15.877 15.195 ( -0.523 9.515 0.000) 9.529 15.985 ( 2.482 19.465 0.000) 19.623 16.775 ( -0.839 17.040 0.000) 17.060 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.894 0.894 0.000) 1.265 2.129 ( 14.557 14.557 0.000) 20.587 2.137 ( 12.537 12.537 0.000) 17.730 2.675 ( 5.467 5.467 0.000) 7.731 2.704 ( 5.535 5.535 0.000) 7.828 2.752 ( 1.047 1.047 0.000) 1.481 2.945 ( 4.137 4.137 0.000) 5.850 3.092 ( 12.092 12.092 0.000) 17.101 3.472 ( 0.724 0.724 0.000) 1.025 4.357 ( -3.401 -3.401 0.000) 4.810 4.497 ( 10.587 10.587 0.000) 14.972 4.616 ( 10.172 10.172 0.000) 14.386 6.793 ( -25.407 -25.407 0.000) 35.931 7.666 ( -6.024 -6.024 0.000) 8.519 7.858 ( -8.147 -8.147 0.000) 11.522 9.689 ( -15.152 -15.152 0.000) 21.428 11.068 ( -27.268 -27.268 0.000) 38.562 11.408 ( -29.578 -29.578 0.000) 41.829 12.720 ( 9.662 9.662 0.000) 13.665 13.062 ( -1.392 -1.392 0.000) 1.969 13.158 ( -8.224 -8.224 0.000) 11.631 15.300 ( 1.706 1.706 0.000) 2.413 16.003 ( 13.310 13.310 0.000) 18.823 16.978 ( 4.615 4.615 0.000) 6.527 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 0.502 1.638 0.000) 1.714 2.377 ( 10.580 9.852 0.000) 14.457 2.424 ( 14.455 12.448 0.000) 19.076 2.684 ( -0.685 10.959 0.000) 10.981 2.776 ( 1.547 1.631 0.000) 2.248 2.870 ( 6.500 0.384 0.000) 6.512 3.000 ( 0.690 4.858 0.000) 4.907 3.349 ( 12.846 12.653 0.000) 18.031 3.467 ( -0.674 3.306 0.000) 3.374 4.289 ( -2.979 -3.305 0.000) 4.450 4.693 ( 8.701 9.303 0.000) 12.738 4.791 ( 6.929 9.100 0.000) 11.438 6.371 ( -17.399 -43.667 0.000) 47.006 7.677 ( 5.483 -22.144 0.000) 22.813 7.835 ( 7.805 -9.711 0.000) 12.459 9.336 ( -22.152 -15.423 0.000) 26.992 10.595 ( -19.544 -27.689 0.000) 33.892 10.879 ( -21.343 -36.896 0.000) 42.624 12.840 ( -13.098 -2.109 0.000) 13.267 12.868 ( 5.317 9.442 0.000) 10.836 13.140 ( 0.374 -17.621 0.000) 17.625 15.349 ( 2.761 7.083 0.000) 7.602 16.211 ( 7.630 13.305 0.000) 15.338 17.028 ( 0.983 7.738 0.000) 7.800 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 0.200 2.013 0.000) 2.023 2.533 ( 4.587 8.791 0.000) 9.916 2.666 ( -0.867 11.152 0.000) 11.185 2.672 ( 8.785 10.449 0.000) 13.651 2.795 ( 0.412 0.882 0.000) 0.974 2.957 ( 2.140 1.550 0.000) 2.642 2.969 ( -2.961 6.049 0.000) 6.735 3.457 ( -0.226 4.631 0.000) 4.636 3.547 ( 5.655 17.106 0.000) 18.016 4.250 ( -0.886 -6.504 0.000) 6.564 4.824 ( 3.809 9.185 0.000) 9.944 4.882 ( 2.097 8.027 0.000) 8.297 6.115 ( -7.125 -52.178 0.000) 52.663 7.800 ( 4.553 -32.896 0.000) 33.210 8.183 ( 25.876 -14.498 0.000) 29.661 8.785 ( -31.454 -14.360 0.000) 34.577 10.315 ( -7.658 -25.095 0.000) 26.237 10.603 ( -6.412 -40.979 0.000) 41.478 12.638 ( -5.825 -5.544 0.000) 8.042 12.937 ( 1.685 9.228 0.000) 9.381 13.141 ( -0.118 -20.447 0.000) 20.448 15.393 ( 1.264 9.740 0.000) 9.822 16.311 ( 2.453 13.209 0.000) 13.435 17.035 ( 0.003 9.320 0.000) 9.320 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 1.089 1.089 0.000) 1.540 2.565 ( 8.420 8.420 0.000) 11.908 2.675 ( 12.075 12.075 0.000) 17.077 2.794 ( 0.821 0.821 0.000) 1.161 2.867 ( 3.831 3.831 0.000) 5.418 2.880 ( 3.269 3.269 0.000) 4.623 3.092 ( 3.271 3.271 0.000) 4.626 3.512 ( 1.533 1.533 0.000) 2.169 3.590 ( 12.243 12.243 0.000) 17.314 4.231 ( -3.014 -3.014 0.000) 4.262 4.869 ( 7.981 7.981 0.000) 11.287 4.953 ( 6.500 6.500 0.000) 9.192 5.606 ( -31.938 -31.938 0.000) 45.167 7.362 ( -9.961 -9.961 0.000) 14.086 7.746 ( 2.826 2.826 0.000) 3.997 9.070 ( -14.440 -14.440 0.000) 20.421 10.164 ( -31.673 -31.673 0.000) 44.793 10.166 ( -15.153 -15.153 0.000) 21.430 12.775 ( -10.434 -10.434 0.000) 14.756 12.784 ( -10.170 -10.170 0.000) 14.382 13.010 ( 4.975 4.975 0.000) 7.036 15.482 ( 5.748 5.748 0.000) 8.129 16.418 ( 7.489 7.489 0.000) 10.592 17.130 ( 2.986 2.986 0.000) 4.222 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 0.397 1.443 0.000) 1.497 2.693 ( 3.868 6.667 0.000) 7.708 2.796 ( -0.457 1.526 0.000) 1.593 2.871 ( -0.125 6.769 0.000) 6.770 2.873 ( 6.509 9.187 0.000) 11.259 2.971 ( 2.487 0.055 0.000) 2.488 3.112 ( -0.682 7.350 0.000) 7.382 3.533 ( 0.579 3.074 0.000) 3.128 3.830 ( 10.072 10.937 0.000) 14.868 4.147 ( -5.197 -3.044 0.000) 6.023 4.995 ( 4.060 7.630 0.000) 8.643 5.035 ( 1.562 6.668 0.000) 6.849 5.149 ( -12.303 -42.469 0.000) 44.215 7.246 ( -2.493 -22.049 0.000) 22.189 7.962 ( 16.099 -3.287 0.000) 16.431 8.675 ( -22.143 -0.938 0.000) 22.162 9.744 ( -9.438 -43.580 0.000) 44.590 9.979 ( -4.229 -9.197 0.000) 10.123 12.515 ( -7.615 -6.037 0.000) 9.717 12.727 ( -1.497 -19.630 0.000) 19.687 13.074 ( 1.534 4.707 0.000) 4.950 15.564 ( 2.161 6.984 0.000) 7.310 16.515 ( 2.384 7.375 0.000) 7.751 17.164 ( 0.682 4.056 0.000) 4.113 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 0.523 0.523 0.000) 0.739 2.787 ( 2.659 2.659 0.000) 3.761 2.812 ( 0.130 0.130 0.000) 0.183 2.968 ( 1.236 1.236 0.000) 1.749 2.969 ( 1.160 1.160 0.000) 1.641 3.010 ( 3.857 3.857 0.000) 5.454 3.222 ( 2.989 2.989 0.000) 4.227 3.577 ( 1.213 1.213 0.000) 1.716 3.999 ( 7.603 7.603 0.000) 10.752 4.124 ( -1.911 -1.911 0.000) 2.702 4.507 ( -19.024 -19.024 0.000) 26.904 5.112 ( 3.626 3.626 0.000) 5.127 5.128 ( 2.201 2.201 0.000) 3.113 6.940 ( -8.008 -8.008 0.000) 11.325 8.102 ( 14.983 14.983 0.000) 21.190 8.640 ( -6.010 -6.010 0.000) 8.499 8.979 ( -26.200 -26.200 0.000) 37.052 9.895 ( -0.917 -0.917 0.000) 1.297 12.421 ( -5.408 -5.408 0.000) 7.648 12.428 ( -5.921 -5.921 0.000) 8.374 13.133 ( 1.418 1.418 0.000) 2.006 15.660 ( 2.505 2.505 0.000) 3.543 16.611 ( 2.338 2.338 0.000) 3.307 17.212 ( 1.056 1.056 0.000) 1.493 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -0.000 0.000 17.578) 17.578 0.386 ( 0.000 0.000 17.578) 17.578 0.637 ( 0.000 0.000 28.309) 28.309 1.594 ( -0.000 0.000 -11.558) 11.558 1.594 ( 0.000 0.000 -11.558) 11.558 2.022 ( 0.000 0.000 5.162) 5.162 2.022 ( 0.000 0.000 5.162) 5.162 2.671 ( 0.000 0.000 -12.329) 12.329 3.041 ( 0.000 0.000 0.260) 0.260 3.041 ( -0.000 -0.000 0.260) 0.260 3.834 ( 0.000 0.000 4.047) 4.047 5.569 ( 0.000 0.000 -0.038) 0.038 7.995 ( 0.000 0.000 1.328) 1.328 7.995 ( -0.000 -0.000 1.328) 1.328 8.447 ( 0.000 0.000 -1.568) 1.568 8.447 ( -0.000 -0.000 -1.568) 1.568 9.152 ( 0.000 -0.000 0.811) 0.811 13.360 ( 0.000 0.000 -0.375) 0.375 13.855 ( 0.000 0.000 -0.738) 0.738 13.855 ( 0.000 -0.000 -0.738) 0.738 14.155 ( 0.000 0.000 0.844) 0.844 14.155 ( 0.000 0.000 0.844) 0.844 15.154 ( 0.000 0.000 3.027) 3.027 16.298 ( 0.000 0.000 -0.378) 0.378 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 7.398 0.000 14.565) 16.336 0.706 ( 23.572 0.000 9.427) 25.387 1.009 ( 31.919 0.000 11.356) 33.879 1.642 ( 4.472 0.000 -11.077) 11.946 1.735 ( 9.756 0.000 -8.579) 12.992 2.032 ( 1.025 0.000 5.086) 5.188 2.054 ( 3.991 0.000 1.338) 4.209 2.472 ( -2.059 0.000 1.704) 2.672 3.031 ( -0.944 0.000 0.240) 0.974 3.115 ( 5.945 0.000 -0.128) 5.946 3.801 ( 0.512 0.000 0.805) 0.954 5.355 ( -15.845 0.000 3.193) 16.163 8.127 ( 12.964 0.000 1.265) 13.026 8.582 ( 13.276 0.000 -1.488) 13.359 8.644 ( 17.024 0.000 0.282) 17.026 9.118 ( -2.700 0.000 1.009) 2.883 9.687 ( 85.403 0.000 -53.113) 100.572 13.216 ( -40.749 0.000 35.470) 54.024 13.356 ( -9.618 0.000 6.633) 11.683 13.813 ( -4.178 0.000 -0.593) 4.220 14.017 ( 7.576 0.000 8.845) 11.646 14.129 ( -2.593 0.000 0.707) 2.687 15.475 ( 11.634 0.000 -31.405) 33.490 16.253 ( -4.070 0.000 -1.026) 4.197 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 14.917 0.000 3.909) 15.421 1.165 ( 20.956 0.000 5.240) 21.601 1.656 ( 28.312 0.000 -0.262) 28.313 1.754 ( 6.311 0.000 -9.502) 11.407 1.871 ( 6.060 0.000 3.887) 7.199 2.064 ( 2.206 0.000 4.566) 5.071 2.246 ( 13.908 0.000 -6.931) 15.539 2.587 ( 10.371 0.000 3.600) 10.979 3.004 ( -1.810 0.000 0.186) 1.820 3.253 ( 7.527 0.000 0.260) 7.531 3.874 ( 7.038 0.000 -2.056) 7.332 5.006 ( -17.727 0.000 3.285) 18.029 8.494 ( 23.126 0.000 1.088) 23.151 8.831 ( -5.686 0.000 4.943) 7.535 8.961 ( 24.099 0.000 -1.260) 24.132 9.238 ( 20.040 0.000 0.117) 20.040 10.860 ( 40.088 0.000 -27.876) 48.828 12.465 ( -29.832 0.000 32.674) 44.244 13.279 ( -2.933 0.000 -1.826) 3.455 13.688 ( -8.354 0.000 -0.206) 8.357 14.053 ( -4.990 0.000 0.337) 5.001 14.221 ( 11.545 0.000 7.715) 13.886 15.577 ( 0.369 0.000 -21.233) 21.237 16.140 ( -7.335 0.000 -3.741) 8.234 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 18.939 0.000 -1.105) 18.971 1.511 ( 13.240 0.000 2.678) 13.508 1.849 ( 1.115 0.000 0.103) 1.120 1.889 ( 7.385 0.000 -6.242) 9.669 2.118 ( 3.074 0.000 3.189) 4.429 2.255 ( 21.488 0.000 -0.032) 21.488 2.500 ( 9.990 0.000 -3.194) 10.488 2.825 ( 12.644 0.000 4.526) 13.430 2.960 ( -2.515 0.000 0.115) 2.518 3.432 ( 11.292 0.000 -0.981) 11.334 4.074 ( 12.196 0.000 -2.659) 12.482 4.694 ( -12.640 0.000 2.908) 12.970 8.586 ( -16.220 0.000 5.098) 17.002 9.017 ( 28.293 0.000 0.842) 28.306 9.517 ( 30.816 0.000 -0.924) 30.830 9.695 ( 22.543 0.000 1.141) 22.572 11.470 ( 21.938 0.000 -8.739) 23.615 12.011 ( -15.331 0.000 12.269) 19.635 13.245 ( 0.156 0.000 -2.903) 2.908 13.480 ( -12.452 0.000 0.306) 12.456 13.933 ( -6.941 0.000 -0.168) 6.943 14.454 ( 11.433 0.000 6.524) 13.163 15.520 ( -5.825 0.000 -7.580) 9.560 15.964 ( -10.006 0.000 -5.933) 11.633 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 19.914 0.000 -1.865) 20.001 1.692 ( 5.458 0.000 0.332) 5.468 1.860 ( 0.331 0.000 1.515) 1.550 2.052 ( 8.538 0.000 -2.381) 8.864 2.179 ( 2.876 0.000 1.622) 3.302 2.513 ( 4.153 0.000 -4.231) 5.929 2.681 ( 9.053 0.000 0.429) 9.063 2.905 ( -2.924 0.000 0.050) 2.924 3.040 ( 7.544 0.000 5.868) 9.557 3.714 ( 16.106 0.000 -3.358) 16.452 4.325 ( 12.167 0.000 -2.207) 12.366 4.533 ( -3.094 0.000 1.801) 3.580 8.233 ( -18.211 0.000 2.150) 18.338 9.583 ( 27.436 0.000 0.589) 27.442 10.093 ( 16.891 0.000 0.920) 16.917 10.160 ( 32.877 0.000 -0.550) 32.882 11.605 ( -6.527 0.000 3.329) 7.327 11.989 ( 10.926 0.000 -2.487) 11.205 13.193 ( -16.189 0.000 0.816) 16.210 13.305 ( 6.159 0.000 -3.113) 6.901 13.782 ( -7.928 0.000 -0.695) 7.959 14.665 ( 9.487 0.000 6.197) 11.331 15.351 ( -10.798 0.000 -0.685) 10.820 15.759 ( -9.940 0.000 -5.844) 11.530 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 1.949 0.000 -0.296) 1.971 1.856 ( 12.267 0.000 0.427) 12.275 1.872 ( 6.661 0.000 0.694) 6.697 2.205 ( 5.835 0.000 -0.531) 5.859 2.230 ( 2.621 0.000 0.480) 2.664 2.528 ( -0.984 0.000 -0.755) 1.240 2.794 ( 1.341 0.000 -4.415) 4.614 2.847 ( -2.720 0.000 0.010) 2.720 3.121 ( 1.681 0.000 7.445) 7.632 4.019 ( 13.193 0.000 -5.986) 14.488 4.533 ( 7.829 0.000 -1.222) 7.923 4.556 ( 4.484 0.000 1.018) 4.599 7.899 ( -14.238 0.000 -2.676) 14.488 10.071 ( 20.392 0.000 0.398) 20.395 10.361 ( 9.901 0.000 0.754) 9.930 10.796 ( 29.819 0.000 -0.265) 29.820 11.472 ( -5.360 0.000 -1.255) 5.505 12.179 ( 6.790 0.000 0.576) 6.814 12.844 ( -18.325 0.000 1.260) 18.368 13.481 ( 10.479 0.000 -1.905) 10.651 13.629 ( -6.927 0.000 -1.142) 7.020 14.823 ( 6.139 0.000 6.660) 9.058 15.112 ( -12.264 0.000 0.262) 12.266 15.584 ( -7.253 0.000 -3.943) 8.255 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 0.503 0.000 -0.266) 0.569 1.874 ( 0.251 0.000 1.202) 1.228 2.172 ( 10.629 0.000 3.088) 11.068 2.249 ( 0.675 0.000 0.241) 0.717 2.305 ( 2.504 0.000 -0.267) 2.518 2.501 ( -1.420 0.000 0.449) 1.489 2.751 ( -3.549 0.000 -7.790) 8.561 2.805 ( -1.250 0.000 -0.003) 1.250 3.143 ( 0.653 0.000 7.122) 7.152 4.205 ( 4.868 0.000 -7.894) 9.275 4.629 ( 2.760 0.000 1.300) 3.051 4.651 ( 2.735 0.000 -0.814) 2.854 7.697 ( -5.385 0.000 -6.207) 8.217 10.360 ( 7.684 0.000 0.308) 7.690 10.490 ( 3.153 0.000 0.946) 3.292 11.284 ( 15.956 0.000 -0.271) 15.959 11.402 ( -1.700 0.000 -3.445) 3.841 12.262 ( 1.916 0.000 1.933) 2.722 12.514 ( -11.875 0.000 1.677) 11.993 13.526 ( -2.900 0.000 -1.411) 3.225 13.664 ( 5.996 0.000 -0.137) 5.998 14.901 ( -0.708 0.000 3.675) 3.742 14.916 ( -3.476 0.000 2.623) 4.354 15.482 ( -2.696 0.000 -2.550) 3.711 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 5.984 5.984 10.965) 13.851 0.663 ( 10.721 10.721 10.221) 18.285 1.388 ( 25.574 25.574 5.949) 36.653 1.719 ( 5.779 5.779 -11.477) 14.089 1.792 ( 5.015 5.015 -3.447) 7.886 2.088 ( 5.798 5.798 -3.434) 8.890 2.097 ( 3.885 3.885 4.862) 7.337 2.477 ( 3.023 3.023 2.256) 4.835 3.021 ( -1.391 -1.391 -0.391) 2.006 3.186 ( 7.009 7.009 0.464) 9.923 3.805 ( 0.963 0.963 -0.351) 1.406 5.238 ( -10.952 -10.952 3.308) 15.837 8.008 ( 0.444 0.444 1.653) 1.768 8.364 ( -4.350 -4.350 -0.856) 6.212 9.072 ( -4.094 -4.094 1.442) 5.966 9.099 ( 26.615 26.615 0.778) 37.647 10.408 ( 47.309 47.309 -41.511) 78.736 12.908 ( -26.901 -26.901 43.447) 57.749 13.269 ( -5.003 -5.003 -1.207) 7.178 13.702 ( -7.666 -7.666 -0.287) 10.846 14.026 ( -6.045 -6.045 0.798) 8.586 14.162 ( 10.873 10.873 7.841) 17.260 15.647 ( 8.836 8.836 -29.718) 32.238 16.232 ( -1.574 -1.574 -3.292) 3.974 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 14.043 6.283 2.479) 15.583 1.051 ( 22.713 -4.572 6.012) 23.936 1.790 ( 8.096 10.473 -5.542) 14.351 1.854 ( 3.778 3.771 -1.141) 5.459 1.941 ( 18.026 8.838 1.261) 20.116 2.176 ( 5.203 8.610 4.191) 10.898 2.298 ( 13.601 6.478 -7.314) 16.746 2.613 ( 9.369 3.188 3.617) 10.537 2.991 ( -1.280 -0.459 -0.803) 1.580 3.351 ( 8.566 8.842 0.464) 12.320 3.871 ( 6.416 -0.048 -1.808) 6.666 4.964 ( -15.180 -4.362 3.345) 16.145 8.219 ( 18.674 -18.678 1.372) 26.447 8.427 ( 9.275 -23.267 0.636) 25.055 8.933 ( -8.788 -3.436 2.012) 9.648 9.646 ( 26.739 24.465 1.865) 36.290 11.199 ( 31.794 26.744 -20.483) 46.322 12.396 ( -21.705 -5.773 26.984) 35.108 13.162 ( -5.516 -10.873 -2.176) 12.385 13.528 ( -10.055 -12.820 0.277) 16.295 13.912 ( -5.735 -9.881 0.639) 11.443 14.404 ( 12.783 14.614 6.865) 20.594 15.703 ( -2.560 5.838 -14.010) 15.392 16.196 ( -2.463 6.775 -8.840) 11.407 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 18.460 4.898 -1.200) 19.137 1.473 ( 18.298 -3.202 3.231) 18.855 1.863 ( 0.958 2.814 -1.050) 3.152 1.920 ( 4.354 4.446 -3.706) 7.243 2.191 ( 5.712 8.020 2.577) 10.178 2.417 ( 17.003 7.401 1.397) 18.597 2.539 ( 8.392 6.474 -5.203) 11.807 2.809 ( 9.475 -1.495 4.086) 10.426 2.980 ( 0.390 3.209 -0.881) 3.350 3.534 ( 10.852 9.564 -0.661) 14.480 4.065 ( 12.237 -0.682 -2.139) 12.441 4.681 ( -12.038 -1.321 2.848) 12.441 8.530 ( -8.213 -8.775 4.936) 12.993 8.685 ( 26.607 -27.525 0.963) 38.295 8.884 ( 12.221 -32.026 -0.883) 34.290 10.142 ( 22.602 16.830 1.307) 28.210 11.686 ( 15.207 17.181 -3.193) 23.165 12.094 ( -6.370 9.378 6.540) 13.088 13.065 ( -3.807 -17.298 -3.260) 18.009 13.294 ( -13.375 -16.000 0.762) 20.868 13.793 ( -5.937 -10.007 0.311) 11.640 14.657 ( 12.333 17.195 5.722) 21.921 15.582 ( -8.827 1.471 -3.138) 9.483 16.119 ( -5.243 15.494 -9.191) 18.762 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 19.679 4.147 -1.576) 20.172 1.748 ( 8.780 4.141 1.234) 9.786 1.872 ( 0.235 1.372 1.214) 1.847 2.027 ( 6.612 0.355 -3.008) 7.273 2.284 ( 3.970 10.055 1.459) 10.908 2.622 ( 1.237 5.361 -1.212) 5.634 2.702 ( 10.657 3.847 -1.255) 11.399 2.907 ( -0.522 0.759 -1.052) 1.398 3.045 ( 5.423 1.307 4.707) 7.299 3.800 ( 14.983 8.169 -2.849) 17.302 4.319 ( 12.381 -0.378 -1.739) 12.508 4.520 ( -3.506 -1.200 1.781) 4.112 8.230 ( -17.505 -0.465 2.077) 17.634 9.234 ( 27.057 -31.978 0.627) 41.893 9.266 ( 21.680 -46.700 0.324) 51.488 10.545 ( 17.777 4.059 -0.523) 18.242 11.749 ( -2.975 14.892 3.870) 15.672 12.189 ( 9.556 16.369 -2.396) 19.105 12.977 ( -12.982 -19.923 -0.261) 23.781 13.033 ( -5.209 -23.354 -1.835) 23.998 13.699 ( -2.562 -6.125 -0.324) 6.647 14.884 ( 10.107 18.907 5.451) 22.121 15.370 ( -11.962 -0.193 0.183) 11.965 15.996 ( -6.717 21.019 -6.343) 22.960 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 2.599 8.117 -0.142) 8.524 1.876 ( 1.534 1.376 1.313) 2.443 1.900 ( 17.101 3.540 -0.093) 17.464 2.164 ( 6.127 -2.118 -1.467) 6.647 2.349 ( 2.530 11.561 0.262) 11.837 2.630 ( 0.111 6.584 0.772) 6.630 2.826 ( 1.324 2.380 -3.291) 4.272 2.864 ( -2.669 3.465 -1.711) 4.697 3.112 ( 1.630 -0.572 6.239) 6.474 4.084 ( 12.332 6.271 -5.140) 14.759 4.527 ( 5.465 -1.073 0.303) 5.577 4.537 ( 6.643 -1.080 -0.175) 6.732 7.903 ( -14.166 -0.019 -2.485) 14.382 9.656 ( 16.706 -48.793 0.677) 51.578 9.735 ( 21.367 -30.321 0.590) 37.098 10.851 ( 12.714 -13.970 -2.109) 19.007 11.718 ( 0.720 23.506 1.002) 23.538 12.335 ( 5.005 11.165 0.212) 12.238 12.643 ( -17.401 -17.312 1.382) 24.585 12.962 ( -4.859 -35.522 -1.553) 35.887 13.725 ( 5.015 -0.119 -0.942) 5.104 15.048 ( 5.345 18.475 5.332) 19.958 15.130 ( -10.611 2.228 0.711) 10.866 15.869 ( -5.574 24.124 -3.872) 25.060 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 0.533 7.507 -0.127) 7.527 1.885 ( 0.238 2.218 0.944) 2.422 2.208 ( 10.664 3.659 2.719) 11.597 2.248 ( 2.107 -2.380 -1.045) 3.346 2.383 ( 0.812 12.341 -0.338) 12.372 2.626 ( -0.919 8.447 0.519) 8.513 2.794 ( -2.045 2.399 -3.887) 5.004 2.808 ( -2.612 2.704 -1.981) 4.250 3.137 ( 0.829 -0.298 5.524) 5.593 4.258 ( 4.565 5.152 -6.753) 9.643 4.604 ( 2.555 -2.514 1.409) 3.851 4.651 ( 2.951 0.188 -0.710) 3.041 7.701 ( -5.401 -0.131 -5.764) 7.900 9.891 ( 6.175 -44.354 0.556) 44.785 10.043 ( 8.397 -28.674 0.484) 29.882 11.033 ( 4.941 -29.903 -2.849) 30.442 11.779 ( 4.137 28.436 0.386) 28.738 12.337 ( -10.745 -15.178 1.495) 18.657 12.405 ( 1.934 10.774 1.389) 11.034 12.860 ( -3.837 -44.339 -0.677) 44.510 13.839 ( 4.308 1.337 -0.495) 4.538 14.935 ( -5.601 2.675 -0.843) 6.264 15.144 ( 2.153 20.506 6.441) 21.601 15.789 ( -2.159 25.610 -2.679) 25.840 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 12.440 12.440 0.089) 17.593 1.128 ( 12.340 12.340 5.731) 18.369 1.896 ( 1.562 1.562 1.909) 2.919 2.005 ( 7.952 7.952 -10.608) 15.459 2.134 ( 11.105 11.105 1.837) 15.812 2.335 ( 7.905 7.905 4.045) 11.889 2.487 ( 10.531 10.531 -2.662) 15.129 2.709 ( 4.633 4.633 2.832) 7.138 3.025 ( 4.589 4.589 -4.034) 7.641 3.563 ( 11.286 11.286 0.711) 15.976 3.899 ( 4.066 4.066 -1.410) 5.920 4.831 ( -8.790 -8.790 3.279) 12.857 7.999 ( -1.601 -1.601 1.647) 2.799 8.087 ( -9.346 -9.346 0.472) 13.226 8.812 ( -9.103 -9.103 2.239) 13.068 10.053 ( 15.704 15.704 3.475) 22.480 11.717 ( 22.494 22.494 -7.427) 32.667 12.304 ( -1.477 -1.477 11.901) 12.083 12.897 ( -14.437 -14.437 -2.584) 20.580 13.243 ( -15.350 -15.350 0.441) 21.713 13.739 ( -7.398 -7.398 0.984) 10.508 14.723 ( 16.479 16.479 5.617) 23.972 15.692 ( -5.516 -5.516 -3.615) 8.597 16.369 ( 7.860 7.860 -12.591) 16.795 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 16.849 10.506 -1.052) 19.884 1.464 ( 18.910 3.888 3.760) 19.669 1.912 ( 0.113 1.928 1.549) 2.476 2.101 ( 3.003 12.016 -6.721) 14.091 2.363 ( 9.813 6.123 -0.340) 11.571 2.509 ( 9.970 6.961 3.521) 12.659 2.684 ( 6.684 4.441 -1.342) 8.136 2.779 ( 5.282 -0.963 3.295) 6.300 3.132 ( 4.050 10.955 -5.019) 12.712 3.776 ( 10.691 13.682 -0.085) 17.364 4.067 ( 12.110 1.763 -1.024) 12.281 4.637 ( -9.647 -3.217 2.688) 10.519 8.046 ( 6.021 -29.884 0.620) 30.491 8.157 ( 14.740 -21.575 1.594) 26.179 8.563 ( -15.638 -8.488 2.098) 17.917 10.280 ( 7.605 -1.428 2.290) 8.070 12.022 ( 8.000 15.672 4.450) 18.150 12.379 ( 5.573 15.449 -2.441) 16.604 12.637 ( -8.709 -21.899 -3.287) 23.796 12.918 ( -17.100 -20.875 0.758) 26.996 13.612 ( -5.101 -8.189 0.773) 9.679 15.041 ( 14.985 19.789 4.569) 25.240 15.536 ( -9.368 -5.001 -0.316) 10.624 16.461 ( 1.348 15.600 -9.019) 18.070 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 18.730 8.755 -0.873) 20.694 1.816 ( 15.213 3.742 1.988) 15.792 1.909 ( -0.190 1.950 1.387) 2.400 2.148 ( 1.975 10.928 -4.050) 11.821 2.518 ( 6.249 10.704 -0.341) 12.399 2.674 ( 4.073 3.329 2.106) 5.667 2.770 ( 5.959 1.240 -0.236) 6.091 2.929 ( 6.268 0.414 1.260) 6.407 3.162 ( -0.376 10.261 -2.486) 10.565 4.014 ( 12.805 12.577 -1.854) 18.044 4.327 ( 12.755 1.728 -0.689) 12.890 4.487 ( -4.433 -2.008 1.761) 5.175 8.195 ( -16.810 -4.147 1.448) 17.374 8.284 ( 14.555 -47.507 0.044) 49.687 8.554 ( 22.419 -34.291 1.114) 40.984 10.375 ( 2.010 -16.704 -0.528) 16.833 12.112 ( 1.858 17.436 3.443) 17.869 12.269 ( -11.565 -24.604 -1.740) 27.243 12.572 ( -15.372 -21.102 0.999) 26.126 12.682 ( 4.511 7.613 -2.624) 9.230 13.561 ( 0.787 -7.862 -0.061) 7.901 15.297 ( 5.684 15.329 2.878) 16.600 15.349 ( -4.160 4.065 1.699) 6.060 16.440 ( -2.778 20.716 -5.486) 21.609 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.063 1.805 1.113) 2.122 2.011 ( 17.229 7.302 -0.001) 18.713 2.042 ( 7.321 9.516 0.732) 12.029 2.196 ( 3.156 6.632 -2.503) 7.760 2.616 ( 3.499 11.670 -1.802) 12.316 2.726 ( 2.506 4.444 0.732) 5.154 2.867 ( 1.871 3.982 0.848) 4.481 2.978 ( -1.116 3.362 0.913) 3.658 3.153 ( 0.091 6.893 -0.505) 6.912 4.254 ( 10.256 10.147 -3.350) 14.811 4.472 ( 2.403 -3.569 1.330) 4.503 4.547 ( 8.867 1.873 -0.462) 9.074 7.849 ( -15.228 -8.780 -2.203) 17.715 8.652 ( 19.612 -47.258 0.913) 51.174 9.010 ( 21.515 -39.341 0.716) 44.846 10.355 ( -4.044 -31.033 -2.153) 31.369 12.037 ( -10.251 -33.401 -0.646) 34.944 12.068 ( -7.599 -12.983 1.177) 15.090 12.357 ( -4.263 4.051 1.701) 6.121 12.696 ( -2.770 8.734 -0.236) 9.166 13.643 ( 6.254 -7.337 -0.726) 9.668 15.143 ( -8.248 1.974 -0.301) 8.486 15.505 ( 7.254 22.818 4.676) 24.396 16.373 ( -3.374 23.816 -3.392) 24.292 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 0.093 1.653 0.902) 1.886 2.106 ( 1.092 13.229 -0.375) 13.280 2.255 ( 1.989 3.381 -1.555) 4.219 2.316 ( 10.379 7.027 1.735) 12.653 2.661 ( 0.935 11.227 -3.868) 11.912 2.771 ( 1.702 3.260 -0.619) 3.729 2.835 ( -3.880 10.212 0.516) 10.936 2.932 ( -1.823 4.799 3.142) 6.019 3.167 ( 0.812 4.848 -0.338) 4.927 4.395 ( 3.609 7.649 -4.024) 9.366 4.536 ( 2.489 -3.620 1.161) 4.544 4.669 ( 3.124 1.970 -0.292) 3.705 7.631 ( -5.856 -10.298 -4.294) 12.601 8.985 ( 10.873 -41.759 0.395) 43.153 9.340 ( 9.520 -39.499 0.509) 40.633 10.244 ( -5.026 -45.740 -2.170) 46.066 11.873 ( -4.919 -43.016 -0.111) 43.297 11.928 ( -4.310 -27.639 1.311) 28.004 12.334 ( 0.079 21.883 1.145) 21.913 12.632 ( -2.286 7.458 0.552) 7.820 13.751 ( 3.316 -9.051 -0.595) 9.658 15.023 ( -3.328 6.243 -0.878) 7.129 15.602 ( 2.451 23.242 4.967) 23.893 16.323 ( -1.427 25.299 -2.506) 25.463 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 14.715 14.715 -0.580) 20.819 1.642 ( 13.232 13.232 3.416) 19.022 1.940 ( 0.765 0.765 1.167) 1.591 2.324 ( 7.780 7.780 -9.000) 14.215 2.449 ( 6.002 6.002 0.518) 8.504 2.707 ( 10.389 10.389 3.860) 15.191 2.720 ( 0.166 0.166 -0.656) 0.697 2.812 ( 4.855 4.855 4.524) 8.222 3.313 ( 5.442 5.442 -6.475) 10.058 4.041 ( 12.116 12.116 0.525) 17.142 4.178 ( 9.887 9.887 -0.831) 14.006 4.550 ( -5.356 -5.356 2.350) 7.931 7.581 ( -15.488 -15.488 -0.434) 21.908 7.892 ( -4.433 -4.433 1.520) 6.451 8.348 ( -13.511 -13.511 2.094) 19.221 10.175 ( -7.308 -7.308 1.473) 10.439 12.114 ( -24.070 -24.070 -2.034) 34.101 12.305 ( 12.178 12.178 4.465) 17.791 12.473 ( -23.199 -23.199 0.449) 32.811 12.751 ( 14.371 14.371 -3.840) 20.684 13.460 ( -6.856 -6.856 0.815) 9.730 15.395 ( 4.343 4.343 1.503) 6.323 15.436 ( 6.375 6.375 2.398) 9.329 16.691 ( 7.448 7.448 -6.357) 12.303 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 16.805 12.527 -0.075) 20.960 1.941 ( 15.246 8.993 2.298) 17.850 1.946 ( 0.106 1.657 0.967) 1.922 2.395 ( 1.432 12.647 -4.785) 13.597 2.621 ( 8.374 1.907 -2.195) 8.864 2.731 ( 1.885 -0.062 -1.568) 2.453 2.882 ( 6.658 8.974 4.796) 12.160 2.955 ( 8.615 4.402 2.814) 10.076 3.351 ( -0.659 6.976 -4.702) 8.439 4.270 ( 11.043 12.307 -0.618) 16.547 4.409 ( 9.726 5.458 -0.216) 11.155 4.447 ( -2.240 -0.621 1.545) 2.791 7.411 ( -3.831 -38.052 -0.800) 38.253 7.963 ( 10.292 -22.323 0.972) 24.601 8.070 ( -11.118 -10.059 1.385) 15.057 10.012 ( -9.538 -17.527 -0.012) 19.954 11.652 ( -21.825 -31.487 -1.106) 38.327 11.990 ( -23.570 -26.961 0.438) 35.814 12.519 ( 8.506 13.282 3.115) 16.076 12.922 ( 1.077 10.411 -2.009) 10.658 13.379 ( 0.156 -10.448 0.066) 10.450 15.291 ( -5.211 -1.287 -0.114) 5.369 15.720 ( 12.729 18.303 3.306) 22.538 16.774 ( 1.384 12.430 -4.028) 13.140 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 0.059 1.972 0.885) 2.162 2.182 ( 13.551 9.666 0.092) 16.646 2.218 ( 13.425 9.485 1.214) 16.482 2.411 ( 0.289 12.722 -2.540) 12.977 2.722 ( 2.772 2.143 -1.443) 3.789 2.807 ( 3.939 2.167 -3.321) 5.589 2.966 ( 1.526 1.645 3.592) 4.236 3.111 ( 6.237 14.025 2.612) 15.570 3.326 ( -1.139 7.943 -2.980) 8.560 4.377 ( -0.102 -3.184 0.916) 3.315 4.487 ( 8.706 10.031 -1.190) 13.335 4.625 ( 8.447 6.179 -0.148) 10.467 7.284 ( -10.041 -45.211 -1.092) 46.326 8.061 ( 12.086 -14.000 0.258) 18.497 8.255 ( 16.611 -34.575 0.576) 38.363 9.750 ( -17.574 -26.730 -1.156) 32.011 11.255 ( -17.544 -37.033 -0.009) 40.978 11.577 ( -16.528 -31.520 0.773) 35.599 12.650 ( 4.718 14.851 2.116) 15.725 12.830 ( -7.512 3.443 -0.418) 8.274 13.441 ( 4.039 -12.954 -0.717) 13.588 15.212 ( -2.616 5.004 -0.699) 5.689 15.924 ( 7.609 18.565 3.257) 20.326 16.772 ( -1.002 15.749 -2.607) 15.995 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 0.062 2.091 0.786) 2.235 2.347 ( 4.694 9.478 -0.582) 10.593 2.400 ( -0.883 11.501 -1.580) 11.642 2.487 ( 9.516 10.035 1.299) 13.890 2.766 ( 1.663 1.021 -1.605) 2.527 2.829 ( -1.773 5.453 -3.332) 6.632 2.957 ( -1.150 -0.196 2.911) 3.136 3.191 ( 1.863 19.660 2.104) 19.860 3.315 ( -0.037 8.122 -1.947) 8.352 4.395 ( 1.158 -6.024 1.095) 6.231 4.616 ( 3.557 9.830 -1.816) 10.610 4.741 ( 2.999 5.431 -0.064) 6.204 7.104 ( -5.598 -42.797 -1.476) 43.187 8.424 ( 18.462 -14.399 -0.319) 23.416 8.535 ( 8.876 -39.675 0.262) 40.656 9.343 ( -19.142 -40.898 -1.869) 45.195 10.988 ( -7.784 -39.848 0.912) 40.612 11.360 ( -5.227 -32.830 1.199) 33.265 12.692 ( -2.251 3.609 0.066) 4.254 12.723 ( -0.073 11.480 1.422) 11.568 13.499 ( 1.505 -15.911 -0.779) 16.001 15.182 ( -0.637 9.306 -1.093) 9.392 16.024 ( 2.502 18.515 3.325) 18.977 16.752 ( -0.660 17.367 -1.988) 17.493 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 0.877 0.877 0.827) 1.491 2.134 ( 14.764 14.764 0.456) 20.884 2.161 ( 12.308 12.308 2.176) 17.541 2.614 ( 6.612 6.612 -6.887) 11.613 2.667 ( 5.199 5.199 -0.604) 7.378 2.735 ( 1.004 1.004 -1.499) 2.065 2.982 ( 3.573 3.573 3.193) 5.977 3.148 ( 11.607 11.607 3.908) 16.873 3.429 ( 1.495 1.495 -3.756) 4.310 4.375 ( -3.463 -3.463 1.513) 5.126 4.497 ( 10.419 10.419 -0.004) 14.734 4.608 ( 10.159 10.159 -0.730) 14.386 6.784 ( -25.152 -25.152 -0.690) 35.577 7.675 ( -6.304 -6.304 0.705) 8.943 7.858 ( -8.999 -8.999 0.013) 12.727 9.700 ( -14.643 -14.643 0.954) 20.730 11.067 ( -26.626 -26.626 -0.071) 37.654 11.406 ( -29.727 -29.727 -0.138) 42.041 12.750 ( 9.295 9.295 2.623) 13.404 13.041 ( -0.963 -0.963 -1.787) 2.247 13.161 ( -8.422 -8.422 0.303) 11.914 15.291 ( 1.359 1.359 -0.664) 2.033 16.033 ( 12.921 12.921 2.491) 18.442 16.946 ( 5.289 5.289 -2.692) 7.949 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 0.491 1.660 0.827) 1.919 2.389 ( 10.076 10.576 1.163) 14.654 2.434 ( 14.233 11.951 0.812) 18.603 2.653 ( 0.543 11.026 -2.678) 11.359 2.760 ( 1.800 1.859 -1.319) 2.904 2.831 ( 7.030 0.747 -2.885) 7.635 3.025 ( 0.178 4.504 2.107) 4.976 3.385 ( 10.876 12.103 2.502) 16.463 3.441 ( 0.874 3.980 -2.000) 4.539 4.304 ( -3.188 -3.347 1.194) 4.775 4.689 ( 8.473 9.519 -0.420) 12.751 4.786 ( 7.110 9.055 -0.463) 11.523 6.369 ( -17.065 -43.231 -0.141) 46.477 7.679 ( 5.201 -22.420 0.219) 23.016 7.822 ( 7.380 -10.526 -1.095) 12.902 9.349 ( -22.589 -13.855 1.084) 26.522 10.607 ( -18.952 -27.182 0.948) 33.151 10.881 ( -20.763 -37.212 0.199) 42.613 12.825 ( -11.260 -1.213 -0.766) 11.351 12.903 ( 3.428 8.347 2.347) 9.324 13.131 ( 0.212 -17.519 -0.739) 17.536 15.334 ( 2.498 6.762 -1.219) 7.311 16.236 ( 7.418 12.646 2.004) 14.798 17.007 ( 1.380 8.173 -1.787) 8.479 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.184 2.050 0.798) 2.208 2.535 ( 4.203 9.482 0.237) 10.375 2.626 ( 1.449 10.499 -2.077) 10.800 2.704 ( 6.726 10.894 1.461) 12.886 2.786 ( 0.719 1.428 -0.800) 1.788 2.926 ( 2.385 2.076 -2.428) 3.987 2.988 ( -3.064 5.645 1.532) 6.604 3.433 ( 0.037 5.097 -1.864) 5.427 3.574 ( 5.106 16.424 1.929) 17.307 4.262 ( -0.911 -6.720 1.005) 6.855 4.816 ( 3.681 9.650 -0.701) 10.352 4.879 ( 2.228 7.941 -0.198) 8.250 6.118 ( -7.017 -51.485 0.225) 51.961 7.798 ( 4.394 -33.187 -0.171) 33.477 8.168 ( 25.994 -15.563 -1.307) 30.325 8.785 ( -32.068 -12.385 0.018) 34.376 10.336 ( -7.350 -24.741 1.729) 25.867 10.618 ( -5.977 -40.946 1.231) 41.398 12.630 ( -5.781 -5.680 -0.673) 8.132 12.963 ( 1.592 9.352 2.127) 9.722 13.130 ( -0.177 -20.446 -0.894) 20.467 15.374 ( 1.174 9.439 -1.535) 9.635 16.333 ( 2.386 12.382 1.791) 12.736 17.019 ( 0.130 9.664 -1.357) 9.760 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 1.103 1.103 0.864) 1.784 2.582 ( 8.300 8.300 1.550) 11.840 2.677 ( 11.572 11.572 0.194) 16.366 2.787 ( 1.369 1.369 -0.610) 2.029 2.834 ( 4.233 4.233 -3.791) 7.086 2.861 ( 4.335 4.335 -0.435) 6.147 3.113 ( 3.209 3.209 1.789) 4.878 3.488 ( 1.708 1.708 -1.991) 3.131 3.619 ( 11.467 11.467 2.237) 16.371 4.242 ( -3.235 -3.235 0.948) 4.672 4.865 ( 7.977 7.977 -0.324) 11.286 4.949 ( 6.632 6.632 -0.327) 9.385 5.613 ( -31.546 -31.546 0.529) 44.615 7.359 ( -10.248 -10.248 -0.254) 14.495 7.720 ( 2.499 2.499 -2.092) 4.107 9.108 ( -13.861 -13.861 3.112) 19.848 10.150 ( -27.983 -27.983 -0.036) 39.574 10.200 ( -18.279 -18.279 1.629) 25.902 12.757 ( -10.145 -10.145 -1.368) 14.412 12.780 ( -10.354 -10.354 -0.368) 14.647 13.041 ( 4.806 4.806 2.445) 7.224 15.461 ( 5.501 5.501 -1.718) 7.968 16.431 ( 7.060 7.060 1.086) 10.043 17.116 ( 3.275 3.275 -1.157) 4.774 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 0.393 1.487 0.870) 1.767 2.705 ( 3.582 6.948 1.065) 7.889 2.792 ( 0.044 3.533 -0.437) 3.560 2.837 ( 1.729 6.311 -1.490) 6.710 2.902 ( 5.291 7.332 0.653) 9.065 2.949 ( 1.996 1.548 -1.325) 2.852 3.136 ( -0.374 7.569 1.981) 7.833 3.511 ( 0.608 3.035 -1.843) 3.602 3.845 ( 9.656 10.355 1.177) 14.208 4.154 ( -5.386 -3.262 0.562) 6.322 4.992 ( 4.123 7.743 -0.253) 8.776 5.033 ( 1.581 6.751 -0.178) 6.936 5.162 ( -12.088 -42.112 1.062) 43.825 7.238 ( -2.644 -22.341 -0.666) 22.507 7.933 ( 15.764 -3.508 -2.400) 16.327 8.709 ( -22.405 0.361 2.761) 22.578 9.754 ( -8.581 -43.585 1.006) 44.434 10.009 ( -4.110 -9.211 2.303) 10.346 12.505 ( -7.571 -6.066 -0.834) 9.737 12.716 ( -1.518 -19.582 -0.898) 19.662 13.103 ( 1.491 4.783 2.373) 5.543 15.539 ( 2.072 6.735 -2.013) 7.328 16.523 ( 2.235 6.813 0.609) 7.196 17.154 ( 0.782 4.304 -0.830) 4.453 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 0.540 0.540 0.918) 1.194 2.801 ( 2.634 2.634 1.246) 3.928 2.822 ( 0.478 0.478 0.927) 1.147 2.945 ( 1.911 1.911 -1.680) 3.183 2.948 ( 1.470 1.470 -1.701) 2.686 3.033 ( 3.248 3.248 1.596) 4.863 3.248 ( 3.058 3.058 2.317) 4.906 3.555 ( 1.206 1.206 -1.977) 2.611 4.004 ( 7.358 7.358 0.383) 10.413 4.128 ( -2.015 -2.015 0.303) 2.865 4.523 ( -19.010 -19.010 1.328) 26.917 5.111 ( 3.711 3.711 -0.084) 5.249 5.127 ( 2.234 2.234 -0.037) 3.160 6.928 ( -8.148 -8.148 -1.051) 11.572 8.071 ( 14.527 14.527 -2.759) 20.729 8.690 ( -5.904 -5.904 4.176) 9.335 8.989 ( -25.435 -25.435 1.100) 35.987 9.926 ( -0.900 -0.900 2.429) 2.743 12.410 ( -5.311 -5.311 -0.906) 7.566 12.418 ( -5.978 -5.978 -0.779) 8.489 13.163 ( 1.439 1.439 2.470) 3.200 15.632 ( 2.411 2.411 -2.309) 4.119 16.611 ( 2.140 2.140 -0.028) 3.026 17.205 ( 1.145 1.145 -0.541) 1.708 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 0.000 10.928) 10.928 0.708 ( -0.000 -0.000 10.928) 10.928 1.126 ( 0.000 0.000 15.024) 15.024 1.354 ( 0.000 0.000 -9.058) 9.058 1.354 ( 0.000 0.000 -9.058) 9.058 2.097 ( 0.000 0.000 1.802) 1.802 2.097 ( 0.000 0.000 1.802) 1.802 2.397 ( 0.000 0.000 -10.145) 10.145 3.046 ( 0.000 0.000 0.163) 0.163 3.046 ( 0.000 0.000 0.163) 0.163 3.905 ( 0.000 0.000 1.997) 1.997 5.569 ( 0.000 0.000 -0.023) 0.023 8.023 ( -0.000 0.000 0.956) 0.956 8.023 ( 0.000 0.000 0.956) 0.956 8.414 ( 0.000 0.000 -1.105) 1.105 8.414 ( 0.000 0.000 -1.105) 1.105 9.168 ( -0.000 -0.000 0.503) 0.503 13.353 ( -0.000 0.000 -0.233) 0.233 13.841 ( -0.000 0.000 -0.411) 0.411 13.841 ( 0.000 0.000 -0.411) 0.411 14.171 ( -0.000 0.000 0.476) 0.476 14.171 ( 0.000 -0.000 0.476) 0.476 15.215 ( 0.000 0.000 1.930) 1.930 16.290 ( 0.000 0.000 -0.297) 0.297 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -1.637 0.000 14.594) 14.685 0.925 ( 18.252 0.000 8.920) 20.315 1.122 ( 17.313 0.000 -4.381) 17.858 1.411 ( 5.345 0.000 -8.968) 10.440 1.618 ( 19.306 0.000 -0.015) 19.306 2.105 ( 0.797 0.000 1.738) 1.912 2.150 ( -0.990 0.000 6.612) 6.685 2.355 ( 5.481 0.000 -9.634) 11.084 3.036 ( -0.983 0.000 0.150) 0.994 3.115 ( 6.280 0.000 0.098) 6.281 3.829 ( -3.528 0.000 1.084) 3.691 5.401 ( -14.696 0.000 1.047) 14.733 8.154 ( 12.820 0.000 0.902) 12.852 8.551 ( 13.453 0.000 -1.040) 13.493 8.648 ( 20.567 0.000 0.044) 20.567 9.089 ( 79.044 0.000 -10.758) 79.773 9.139 ( -2.590 0.000 0.713) 2.686 13.310 ( -3.746 0.000 -0.326) 3.760 13.662 ( -22.246 0.000 4.950) 22.790 13.802 ( -3.922 0.000 -0.337) 3.936 14.143 ( -2.834 0.000 0.407) 2.863 14.332 ( 11.653 0.000 15.391) 19.305 14.960 ( -11.981 0.000 -16.517) 20.405 16.240 ( -4.926 0.000 -0.299) 4.935 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 5.367 0.000 3.387) 6.346 1.312 ( 18.380 0.000 7.804) 19.968 1.549 ( 8.249 0.000 -9.146) 12.316 1.585 ( 21.547 0.000 -3.863) 21.890 2.015 ( 16.322 0.000 7.144) 17.817 2.128 ( 1.531 0.000 1.515) 2.154 2.151 ( 7.907 0.000 -3.027) 8.467 2.594 ( 14.431 0.000 -1.485) 14.507 3.007 ( -1.876 0.000 0.116) 1.880 3.260 ( 7.420 0.000 0.267) 7.425 3.839 ( 5.059 0.000 -0.959) 5.149 5.064 ( -17.486 0.000 1.618) 17.560 8.517 ( 22.877 0.000 0.755) 22.889 8.928 ( -4.229 0.000 3.008) 5.189 8.935 ( 24.417 0.000 -0.862) 24.432 9.241 ( 21.650 0.000 0.079) 21.650 10.472 ( 55.597 0.000 -8.931) 56.310 12.948 ( -41.287 0.000 12.055) 43.011 13.237 ( -4.188 0.000 -1.683) 4.513 13.684 ( -7.901 0.000 -0.122) 7.902 14.060 ( -5.428 0.000 0.203) 5.432 14.471 ( 5.177 0.000 14.609) 15.499 15.069 ( 15.310 0.000 -22.016) 26.816 16.096 ( -9.436 0.000 -0.838) 9.473 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 16.399 0.000 -0.757) 16.416 1.586 ( 8.438 0.000 3.696) 9.212 1.761 ( 13.043 0.000 -5.034) 13.981 1.846 ( 5.268 0.000 -0.292) 5.276 2.164 ( 1.988 0.000 1.106) 2.275 2.255 ( 12.061 0.000 0.167) 12.062 2.465 ( 15.678 0.000 -0.452) 15.684 2.888 ( 14.714 0.000 1.336) 14.775 2.962 ( -2.587 0.000 0.071) 2.588 3.416 ( 9.228 0.000 -0.348) 9.234 4.022 ( 12.282 0.000 -1.592) 12.384 4.747 ( -13.353 0.000 1.563) 13.445 8.686 ( -17.461 0.000 3.071) 17.729 9.034 ( 28.008 0.000 0.563) 28.014 9.498 ( 31.209 0.000 -0.614) 31.215 9.718 ( 22.617 0.000 0.702) 22.628 11.350 ( 34.117 0.000 -2.710) 34.225 12.205 ( -30.703 0.000 5.154) 31.133 13.187 ( -0.428 0.000 -1.888) 1.936 13.486 ( -11.917 0.000 0.192) 11.919 13.929 ( -7.480 0.000 -0.107) 7.480 14.614 ( 8.908 0.000 6.621) 11.099 15.313 ( 7.114 0.000 -8.760) 11.285 15.873 ( -12.421 0.000 -2.095) 12.596 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 20.502 0.000 -1.225) 20.538 1.699 ( 3.843 0.000 0.239) 3.850 1.891 ( 0.644 0.000 1.023) 1.209 2.012 ( 11.171 0.000 -1.125) 11.227 2.204 ( 1.914 0.000 0.621) 2.012 2.439 ( 5.770 0.000 -2.033) 6.117 2.694 ( 7.172 0.000 0.483) 7.189 2.906 ( -2.978 0.000 0.031) 2.979 3.142 ( 9.240 0.000 2.904) 9.686 3.647 ( 13.304 0.000 -2.111) 13.470 4.282 ( 12.823 0.000 -1.316) 12.890 4.566 ( -4.136 0.000 0.995) 4.254 8.274 ( -22.580 0.000 1.232) 22.613 9.595 ( 27.192 0.000 0.380) 27.195 10.109 ( 16.450 0.000 0.423) 16.455 10.149 ( 33.244 0.000 -0.357) 33.246 11.697 ( -14.179 0.000 4.270) 14.808 11.917 ( 16.659 0.000 -3.486) 17.020 13.210 ( -15.692 0.000 0.531) 15.701 13.245 ( 6.666 0.000 -1.884) 6.927 13.768 ( -8.448 0.000 -0.456) 8.460 14.805 ( 9.569 0.000 5.142) 10.863 15.328 ( -5.905 0.000 -1.298) 6.046 15.635 ( -10.101 0.000 -4.139) 10.916 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 1.861 0.000 -0.184) 1.870 1.852 ( 20.655 0.000 -0.346) 20.658 1.896 ( 0.162 0.000 0.857) 0.872 2.197 ( 7.223 0.000 -0.208) 7.226 2.237 ( 1.400 0.000 0.177) 1.412 2.505 ( 1.514 0.000 -0.915) 1.769 2.750 ( -1.813 0.000 -0.426) 1.863 2.848 ( -2.745 0.000 0.006) 2.745 3.241 ( 1.619 0.000 3.247) 3.629 3.902 ( 11.079 0.000 -3.723) 11.688 4.506 ( 9.082 0.000 -0.846) 9.121 4.572 ( 3.394 0.000 0.360) 3.413 7.845 ( -18.766 0.000 -1.721) 18.845 10.079 ( 20.246 0.000 0.251) 20.248 10.374 ( 10.060 0.000 0.312) 10.065 10.791 ( 29.996 0.000 -0.171) 29.996 11.451 ( -8.945 0.000 -0.516) 8.960 12.189 ( 9.072 0.000 0.318) 9.078 12.869 ( -17.896 0.000 0.832) 17.915 13.444 ( 12.239 0.000 -1.122) 12.290 13.606 ( -7.313 0.000 -0.757) 7.352 14.974 ( 6.870 0.000 5.636) 8.886 15.117 ( -12.941 0.000 0.096) 12.942 15.486 ( -5.457 0.000 -3.974) 6.751 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 0.557 0.000 -0.165) 0.581 1.897 ( 0.084 0.000 0.736) 0.741 2.229 ( 15.345 0.000 1.601) 15.428 2.254 ( 0.488 0.000 0.187) 0.522 2.299 ( 2.666 0.000 -0.202) 2.674 2.516 ( -0.513 0.000 0.700) 0.868 2.632 ( -8.168 0.000 -2.986) 8.697 2.805 ( -1.253 0.000 -0.002) 1.253 3.252 ( 0.122 0.000 2.794) 2.797 4.058 ( 4.145 0.000 -4.414) 6.055 4.631 ( 3.271 0.000 -0.465) 3.304 4.639 ( 2.195 0.000 -0.276) 2.212 7.577 ( -7.179 0.000 -3.680) 8.067 10.366 ( 7.642 0.000 0.193) 7.644 10.509 ( 3.442 0.000 0.583) 3.491 11.279 ( 15.793 0.000 -0.172) 15.794 11.335 ( -2.862 0.000 -2.062) 3.527 12.299 ( 2.487 0.000 1.122) 2.728 12.548 ( -11.495 0.000 1.102) 11.547 13.497 ( -3.048 0.000 -0.936) 3.188 13.662 ( 7.257 0.000 -0.063) 7.257 14.893 ( -7.176 0.000 -0.502) 7.193 15.070 ( 2.406 0.000 6.232) 6.680 15.409 ( -2.088 0.000 -3.487) 4.065 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -2.986 -2.986 7.278) 8.414 0.891 ( 7.973 7.973 8.765) 14.281 1.443 ( 22.203 22.203 -1.661) 31.444 1.485 ( 6.112 6.112 -8.662) 12.237 1.740 ( 11.937 11.937 0.527) 16.889 2.126 ( -1.266 -1.266 4.454) 4.800 2.165 ( 3.543 3.543 1.554) 5.246 2.418 ( 8.025 8.025 -5.501) 12.611 3.015 ( -1.704 -1.704 -0.124) 2.413 3.195 ( 7.171 7.171 0.286) 10.145 3.807 ( -1.034 -1.034 0.296) 1.492 5.291 ( -10.449 -10.449 1.358) 14.839 8.044 ( 0.755 0.755 1.270) 1.659 8.342 ( -3.863 -3.863 -0.878) 5.534 9.102 ( -3.528 -3.528 1.001) 5.089 9.114 ( 28.311 28.311 0.480) 40.041 9.877 ( 56.668 56.668 -11.120) 80.908 13.246 ( -5.730 -5.730 -0.731) 8.136 13.456 ( -24.145 -24.145 10.504) 35.725 13.696 ( -7.330 -7.330 -0.202) 10.368 14.042 ( -6.000 -6.000 0.490) 8.500 14.477 ( 7.433 7.433 21.622) 24.042 15.011 ( 10.159 10.159 -28.119) 31.577 16.200 ( -3.982 -3.982 -0.558) 5.659 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 7.549 3.164 1.799) 8.381 1.196 ( 19.138 -3.631 6.051) 20.398 1.616 ( 6.826 7.830 -7.382) 12.744 1.826 ( 11.671 12.170 -0.987) 16.891 2.035 ( 15.839 3.597 4.137) 16.761 2.185 ( 9.386 6.958 -2.500) 11.948 2.239 ( 5.419 7.280 1.131) 9.146 2.641 ( 12.611 4.760 -0.256) 13.482 2.975 ( -2.128 -2.453 -0.479) 3.283 3.361 ( 8.384 9.068 0.353) 12.355 3.838 ( 5.207 0.203 -0.934) 5.294 5.023 ( -15.130 -4.244 1.677) 15.803 8.250 ( 18.162 -17.666 1.140) 25.362 8.430 ( 11.603 -24.406 -0.213) 27.025 8.978 ( -8.825 -3.251 1.529) 9.528 9.683 ( 27.125 26.555 1.152) 37.977 10.913 ( 44.362 34.893 -6.624) 56.827 12.806 ( -34.959 -13.325 10.454) 38.846 13.117 ( -6.735 -11.101 -1.551) 13.076 13.532 ( -9.603 -12.680 0.097) 15.907 13.925 ( -5.990 -9.315 0.409) 11.082 14.612 ( 7.681 11.397 10.782) 17.469 15.312 ( 14.913 18.333 -17.203) 29.231 16.088 ( -6.891 -0.183 -1.949) 7.163 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 16.763 4.876 -0.789) 17.476 1.567 ( 16.466 -3.399 5.083) 17.565 1.747 ( 6.392 6.216 -6.550) 11.064 1.924 ( 1.553 2.792 1.133) 3.390 2.242 ( 4.660 7.116 1.762) 8.686 2.418 ( 12.352 13.275 -1.549) 18.199 2.474 ( 14.007 1.579 -0.406) 14.101 2.882 ( 9.097 -0.963 2.896) 9.596 2.946 ( 1.525 -0.202 -2.194) 2.680 3.526 ( 9.053 10.025 -0.152) 13.509 4.023 ( 12.416 0.288 -1.268) 12.483 4.734 ( -12.794 -1.415 1.538) 12.964 8.628 ( -7.383 -10.274 3.116) 13.029 8.707 ( 26.170 -26.905 0.767) 37.541 8.862 ( 11.502 -31.733 -0.825) 33.763 10.167 ( 21.180 18.043 0.806) 27.835 11.641 ( 28.859 24.218 -0.977) 37.687 12.208 ( -23.081 1.323 3.231) 23.344 13.002 ( -4.360 -17.490 -1.995) 18.135 13.306 ( -13.057 -15.772 0.288) 20.477 13.800 ( -6.370 -9.305 0.200) 11.278 14.795 ( 10.386 15.512 5.455) 19.448 15.486 ( 1.240 9.525 -4.651) 10.672 15.949 ( -6.103 10.182 -4.777) 12.796 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 20.310 4.726 -1.024) 20.878 1.783 ( 5.181 7.131 1.691) 8.976 1.883 ( 4.262 -0.038 -0.625) 4.307 1.973 ( 6.576 -1.444 -1.190) 6.837 2.312 ( 2.781 9.949 0.927) 10.372 2.583 ( 4.670 10.567 -1.500) 11.650 2.702 ( 7.976 1.146 0.447) 8.070 2.891 ( -1.840 -0.358 -0.448) 1.927 3.120 ( 8.120 -1.974 1.954) 8.582 3.745 ( 12.539 9.210 -1.620) 15.642 4.286 ( 12.908 0.511 -1.011) 12.957 4.553 ( -4.497 -1.245 0.976) 4.767 8.270 ( -21.757 -0.636 1.184) 21.798 9.250 ( 26.862 -31.645 0.647) 41.514 9.269 ( 22.585 -47.030 -0.074) 52.172 10.534 ( 15.866 3.733 -0.336) 16.302 11.842 ( -9.020 14.593 3.739) 17.558 12.127 ( 14.803 17.289 -2.664) 22.916 12.952 ( -1.495 -25.195 -1.331) 25.275 13.015 ( -15.298 -17.866 -0.020) 23.521 13.692 ( -3.386 -5.717 -0.187) 6.647 15.007 ( 10.246 17.567 4.445) 20.817 15.374 ( -10.724 0.552 0.082) 10.739 15.856 ( -3.896 21.233 -4.993) 22.158 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 2.275 8.610 -0.057) 8.906 1.892 ( 19.280 3.991 -0.159) 19.689 1.905 ( 0.774 0.977 0.701) 1.430 2.136 ( 6.975 -3.181 -0.868) 7.715 2.356 ( 1.604 10.998 0.271) 11.118 2.643 ( 2.131 9.174 0.285) 9.423 2.777 ( -0.774 3.172 -0.886) 3.383 2.845 ( -2.677 1.253 -0.580) 3.012 3.210 ( 1.601 -2.966 2.569) 4.238 3.986 ( 10.541 8.017 -2.990) 13.576 4.511 ( 9.100 0.590 -0.650) 9.142 4.550 ( 3.059 -2.120 0.383) 3.742 7.853 ( -18.385 0.329 -1.598) 18.457 9.669 ( 16.764 -48.814 0.426) 51.614 9.746 ( 21.251 -30.067 0.323) 36.820 10.809 ( 11.581 -14.926 -1.301) 18.937 11.739 ( -0.932 25.130 0.741) 25.158 12.339 ( 6.780 10.454 0.114) 12.461 12.672 ( -17.190 -17.229 0.993) 24.358 12.930 ( -3.236 -34.878 -1.107) 35.045 13.706 ( 4.940 0.210 -0.582) 4.978 15.123 ( -11.859 1.059 0.677) 11.926 15.189 ( 6.424 17.843 4.111) 19.404 15.778 ( -3.785 24.755 -3.478) 25.283 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.569 8.733 -0.150) 8.753 1.905 ( 0.033 0.777 0.648) 1.012 2.228 ( 2.276 -3.165 -0.585) 3.942 2.259 ( 14.578 2.969 1.348) 14.938 2.377 ( 0.393 11.027 -0.091) 11.034 2.648 ( -5.303 6.614 1.464) 8.603 2.710 ( -0.872 9.735 -2.775) 10.161 2.792 ( -2.147 -0.104 -0.496) 2.206 3.224 ( 0.271 -2.727 2.244) 3.542 4.136 ( 3.977 7.380 -3.575) 9.114 4.615 ( 2.218 -2.414 -0.083) 3.279 4.637 ( 3.242 0.574 -0.438) 3.321 7.589 ( -7.080 0.719 -3.433) 7.901 9.902 ( 6.023 -44.594 0.360) 45.001 10.052 ( 8.336 -28.498 0.268) 29.694 10.977 ( 4.542 -29.256 -1.789) 29.661 11.787 ( 4.031 29.431 0.274) 29.707 12.369 ( -10.716 -15.495 1.107) 18.872 12.432 ( 2.619 9.744 0.776) 10.119 12.845 ( -3.588 -43.573 -0.523) 43.724 13.829 ( 4.866 1.307 -0.316) 5.048 14.919 ( -6.373 2.642 -0.514) 6.918 15.287 ( 2.552 18.894 5.213) 19.766 15.719 ( -1.672 25.999 -2.932) 26.217 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 10.607 10.607 -0.157) 15.001 1.270 ( 10.648 10.648 5.868) 16.162 1.793 ( 8.731 8.731 -7.551) 14.474 1.941 ( 1.607 1.607 1.643) 2.804 2.171 ( 9.332 9.332 1.171) 13.250 2.389 ( 7.689 7.689 1.193) 10.939 2.437 ( 15.028 15.028 -1.543) 21.308 2.767 ( 6.685 6.685 2.174) 9.700 2.938 ( -0.327 -0.327 -3.174) 3.208 3.577 ( 11.317 11.317 0.430) 16.010 3.872 ( 4.336 4.336 -0.838) 6.189 4.890 ( -8.987 -8.987 1.716) 12.824 8.041 ( -2.273 -2.273 1.954) 3.762 8.084 ( -8.494 -8.494 -0.824) 12.041 8.860 ( -8.919 -8.919 1.583) 12.713 10.120 ( 16.190 16.190 2.050) 22.987 11.610 ( 32.261 32.261 -2.547) 45.694 12.498 ( -14.715 -14.715 5.222) 21.455 12.847 ( -14.737 -14.737 -1.508) 20.896 13.249 ( -15.129 -15.129 0.151) 21.396 13.758 ( -7.357 -7.357 0.603) 10.422 14.868 ( 13.713 13.713 6.146) 20.344 15.576 ( 4.848 4.848 -5.848) 9.012 16.137 ( 5.981 5.981 -6.451) 10.638 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 16.569 10.869 -0.671) 19.827 1.559 ( 16.509 4.046 4.073) 17.478 1.932 ( 3.423 8.029 -2.408) 9.054 1.963 ( 2.650 3.924 -2.201) 5.221 2.370 ( 9.449 4.403 0.437) 10.434 2.563 ( 9.860 8.413 1.398) 13.036 2.664 ( 6.105 7.638 -0.504) 9.791 2.868 ( 4.813 1.198 5.221) 7.201 3.000 ( 5.374 5.889 -6.778) 10.465 3.777 ( 9.266 14.233 0.083) 16.984 4.047 ( 12.557 2.669 -0.594) 12.851 4.687 ( -10.418 -3.420 1.462) 11.062 8.054 ( 6.571 -31.523 0.125) 32.200 8.191 ( 14.341 -21.388 1.086) 25.774 8.607 ( -16.524 -7.883 1.456) 18.366 10.325 ( 5.101 -1.256 1.398) 5.437 12.133 ( 16.109 21.244 4.971) 27.120 12.310 ( -1.579 10.072 -3.500) 10.779 12.570 ( -11.155 -23.181 -2.140) 25.814 12.930 ( -16.771 -21.022 0.317) 26.894 13.627 ( -5.577 -7.979 0.475) 9.746 15.146 ( 13.793 18.282 3.876) 23.228 15.529 ( -7.315 -3.351 -0.307) 8.052 16.270 ( 5.295 17.739 -6.456) 19.606 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 19.321 9.605 -0.532) 21.584 1.868 ( 12.754 3.455 2.271) 13.408 1.945 ( 0.620 1.723 1.968) 2.688 2.046 ( 3.833 10.837 -4.698) 12.418 2.522 ( 5.622 7.997 0.351) 9.782 2.704 ( 1.126 1.632 0.593) 2.070 2.769 ( 8.485 6.031 0.109) 10.410 2.970 ( 3.696 6.755 2.235) 8.018 3.094 ( 3.706 1.619 -3.197) 5.155 3.982 ( 11.181 13.647 -0.893) 17.665 4.314 ( 13.005 2.660 -0.380) 13.280 4.520 ( -5.302 -2.060 0.932) 5.764 8.206 ( -18.712 -16.586 -0.127) 25.005 8.305 ( 14.017 -35.800 1.190) 38.464 8.573 ( 22.187 -34.185 0.499) 40.757 10.365 ( -0.458 -16.478 -0.319) 16.487 12.189 ( -1.870 15.117 2.814) 15.490 12.235 ( -10.585 -23.690 -1.125) 25.972 12.592 ( -9.740 -14.610 0.798) 17.578 12.621 ( 3.528 2.942 -2.465) 5.213 13.560 ( -0.243 -7.684 -0.009) 7.688 15.339 ( -9.631 -1.787 0.835) 9.831 15.408 ( 10.949 19.624 2.688) 22.632 16.322 ( 0.179 22.301 -4.074) 22.671 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -0.176 1.556 0.720) 1.723 2.012 ( 18.635 7.745 0.031) 20.181 2.064 ( 4.249 11.429 1.286) 12.261 2.136 ( 6.027 4.606 -2.530) 7.996 2.598 ( 2.123 10.347 -0.108) 10.563 2.723 ( 1.200 0.234 -0.533) 1.333 2.886 ( 2.088 9.539 0.624) 9.785 2.998 ( -0.230 10.698 0.707) 10.724 3.139 ( 1.037 -2.745 -0.538) 2.983 4.195 ( 9.377 12.210 -1.649) 15.483 4.491 ( 1.866 -3.694 0.403) 4.159 4.539 ( 9.059 2.520 -0.252) 9.406 7.805 ( -17.922 -8.556 -1.376) 19.907 8.670 ( 19.235 -46.810 0.564) 50.611 9.024 ( 21.281 -39.344 0.402) 44.732 10.313 ( -4.727 -30.547 -1.306) 30.938 12.025 ( -9.481 -38.678 -0.331) 39.824 12.092 ( -8.328 -8.447 0.763) 11.886 12.391 ( -4.515 5.486 1.059) 7.183 12.690 ( -1.067 8.561 -0.252) 8.631 13.629 ( 6.099 -7.238 -0.449) 9.476 15.139 ( -9.066 1.555 -0.080) 9.199 15.603 ( 7.760 21.236 3.368) 22.859 16.298 ( -1.970 24.742 -2.679) 24.965 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -0.043 1.477 0.571) 1.584 2.098 ( 0.693 13.149 -0.223) 13.169 2.226 ( 2.334 3.218 -0.851) 4.065 2.350 ( 12.868 6.193 0.985) 14.314 2.604 ( -1.850 9.393 -1.245) 9.654 2.746 ( 0.806 -0.657 -1.132) 1.537 2.848 ( -3.859 14.609 0.446) 15.117 2.986 ( -0.517 12.316 1.539) 12.423 3.158 ( 0.810 -2.578 -0.367) 2.727 4.329 ( 3.576 11.271 -1.800) 11.961 4.544 ( 2.070 -4.603 -0.070) 5.048 4.663 ( 3.218 2.365 -0.163) 3.997 7.547 ( -6.957 -8.161 -2.583) 11.031 8.993 ( 10.406 -42.114 0.238) 43.382 9.349 ( 9.388 -39.621 0.287) 40.719 10.201 ( -4.757 -45.287 -1.363) 45.557 11.880 ( -4.276 -46.062 0.462) 46.263 11.945 ( -4.405 -23.861 0.324) 24.267 12.357 ( -0.311 22.461 0.729) 22.475 12.642 ( -2.031 6.599 0.308) 6.912 13.739 ( 3.500 -9.212 -0.377) 9.862 15.005 ( -3.730 6.146 -0.542) 7.209 15.709 ( 2.684 21.357 3.697) 21.840 16.264 ( -1.055 25.976 -2.191) 26.089 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 15.265 15.265 -0.365) 21.590 1.729 ( 12.180 12.180 3.674) 17.613 1.963 ( 0.306 0.306 0.749) 0.865 2.147 ( 8.672 8.672 -6.065) 13.682 2.460 ( 5.642 5.642 0.353) 7.987 2.707 ( -0.558 -0.558 -0.376) 0.874 2.763 ( 10.691 10.691 1.345) 15.178 2.941 ( 4.576 4.576 7.169) 9.657 3.145 ( 6.691 6.691 -8.368) 12.632 4.052 ( 11.914 11.914 0.322) 16.852 4.163 ( 9.924 9.924 -0.421) 14.041 4.593 ( -5.849 -5.849 1.260) 8.367 7.571 ( -15.916 -15.916 -0.323) 22.511 7.924 ( -4.860 -4.860 0.996) 6.945 8.389 ( -14.043 -14.043 1.299) 19.903 10.204 ( -8.754 -8.754 0.908) 12.413 12.075 ( -23.340 -23.340 -1.205) 33.030 12.416 ( 9.651 9.651 4.779) 14.461 12.480 ( -23.369 -23.369 0.214) 33.050 12.652 ( 16.735 16.735 -4.415) 24.075 13.476 ( -7.036 -7.036 0.496) 9.962 15.419 ( -6.112 -6.112 0.620) 8.666 15.498 ( 15.955 15.955 2.424) 22.693 16.557 ( 10.357 10.357 -4.535) 15.333 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 17.386 13.310 0.011) 21.896 1.963 ( 0.471 1.752 0.555) 1.897 2.001 ( 13.115 8.582 2.590) 15.886 2.282 ( 4.954 11.388 -4.322) 13.150 2.599 ( 7.619 1.900 -0.161) 7.854 2.700 ( 0.332 -0.603 -1.045) 1.252 2.973 ( 9.432 11.669 2.461) 15.205 3.023 ( 3.855 1.796 3.789) 5.696 3.231 ( 2.145 7.876 -5.391) 9.782 4.260 ( 10.025 13.501 -0.245) 16.818 4.407 ( 12.296 6.796 -0.050) 14.049 4.473 ( -5.202 -2.513 0.734) 5.824 7.395 ( -4.110 -38.129 -0.495) 38.354 7.984 ( 9.929 -22.832 0.717) 24.908 8.095 ( -12.272 -10.859 0.730) 16.403 10.012 ( -10.875 -16.694 -0.009) 19.924 11.631 ( -20.806 -30.561 -0.658) 36.977 11.999 ( -23.457 -27.847 0.255) 36.410 12.588 ( 7.024 12.964 2.473) 14.951 12.874 ( 3.701 10.941 -1.853) 11.697 13.381 ( -1.086 -10.323 0.077) 10.380 15.291 ( -5.843 -1.822 0.095) 6.122 15.788 ( 12.525 17.254 2.250) 21.439 16.689 ( 3.362 14.071 -2.844) 14.744 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -0.061 1.801 0.575) 1.892 2.196 ( 14.963 10.538 0.883) 18.322 2.236 ( 10.277 9.072 0.331) 13.713 2.354 ( 2.768 12.972 -2.038) 13.419 2.705 ( 2.183 1.330 0.185) 2.563 2.744 ( 3.857 2.521 -2.356) 5.175 3.041 ( -0.195 -1.190 2.756) 3.008 3.160 ( 6.520 15.305 1.638) 16.716 3.252 ( 0.526 9.000 -3.156) 9.552 4.402 ( 0.020 -2.596 1.299) 2.903 4.456 ( 7.706 10.932 -1.466) 13.455 4.622 ( 8.598 6.022 -0.082) 10.498 7.263 ( -10.413 -43.777 -0.671) 45.003 8.066 ( 11.124 -15.399 0.154) 18.997 8.266 ( 16.248 -34.792 0.340) 38.401 9.728 ( -18.485 -25.127 -0.713) 31.202 11.255 ( -16.462 -36.085 0.008) 39.662 11.592 ( -16.031 -32.046 0.478) 35.835 12.696 ( 3.879 15.134 1.633) 15.708 12.818 ( -6.679 3.151 -0.593) 7.409 13.426 ( 3.788 -13.018 -0.449) 13.566 15.199 ( -3.236 4.509 -0.376) 5.563 15.991 ( 7.705 17.069 2.238) 18.861 16.716 ( -0.015 16.754 -1.888) 16.860 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -0.012 2.042 0.494) 2.101 2.343 ( 3.164 9.432 0.264) 9.952 2.367 ( 0.647 11.594 -1.320) 11.687 2.511 ( 10.247 9.970 0.704) 14.314 2.737 ( 1.074 1.416 -0.694) 1.908 2.769 ( -1.734 6.620 -1.950) 7.116 3.012 ( -1.622 -2.121 1.792) 3.216 3.231 ( 0.968 15.166 1.369) 15.259 3.270 ( 1.094 12.733 -1.864) 12.915 4.422 ( 1.258 -6.271 1.065) 6.484 4.575 ( 3.308 11.706 -1.526) 12.260 4.740 ( 3.032 5.437 -0.032) 6.225 7.075 ( -5.860 -40.293 -0.914) 40.727 8.418 ( 18.438 -14.884 -0.169) 23.696 8.540 ( 8.616 -40.054 0.134) 40.971 9.306 ( -19.693 -40.379 -1.141) 44.939 11.006 ( -7.213 -38.986 0.562) 39.651 11.383 ( -4.980 -32.762 0.737) 33.147 12.695 ( -3.594 -0.757 0.118) 3.675 12.750 ( 1.086 15.752 0.816) 15.810 13.483 ( 1.511 -16.087 -0.490) 16.165 15.160 ( -0.868 8.954 -0.683) 9.022 16.094 ( 2.579 16.721 2.331) 17.078 16.708 ( -0.382 18.160 -1.513) 18.227 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 0.848 0.848 0.500) 1.299 2.144 ( 15.142 15.142 0.322) 21.416 2.218 ( 11.803 11.803 2.507) 16.879 2.477 ( 7.789 7.789 -4.750) 11.995 2.658 ( 4.686 4.686 -0.130) 6.628 2.703 ( 0.972 0.972 -1.129) 1.778 3.057 ( 1.993 1.993 2.959) 4.087 3.213 ( 11.516 11.516 1.738) 16.378 3.342 ( 3.395 3.395 -3.340) 5.848 4.406 ( -3.770 -3.770 1.019) 5.428 4.496 ( 10.148 10.148 -0.001) 14.352 4.591 ( 10.360 10.360 -0.573) 14.662 6.771 ( -24.771 -24.771 -0.414) 35.034 7.689 ( -6.690 -6.690 0.426) 9.470 7.859 ( -10.410 -10.410 0.005) 14.722 9.719 ( -13.817 -13.817 0.592) 19.549 11.065 ( -25.587 -25.587 -0.044) 36.185 11.404 ( -29.974 -29.974 -0.083) 42.390 12.809 ( 8.771 8.771 2.175) 12.593 12.999 ( -0.323 -0.323 -1.673) 1.734 13.167 ( -8.739 -8.739 0.186) 12.361 15.280 ( 0.704 0.704 -0.323) 1.047 16.084 ( 12.237 12.237 1.638) 17.384 16.890 ( 6.507 6.507 -1.840) 9.384 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 0.488 1.667 0.515) 1.812 2.423 ( 9.770 11.604 1.814) 15.278 2.446 ( 12.264 11.567 -0.064) 16.858 2.592 ( 4.500 10.400 -2.284) 11.560 2.733 ( 2.052 1.874 -0.837) 2.902 2.783 ( 6.516 1.857 -1.276) 6.895 3.070 ( -1.037 3.869 1.578) 4.305 3.382 ( 1.282 4.831 -1.596) 5.247 3.444 ( 10.793 11.829 1.252) 16.062 4.328 ( -3.534 -3.517 0.752) 5.042 4.680 ( 8.083 10.032 -0.300) 12.887 4.777 ( 7.463 8.925 -0.276) 11.638 6.366 ( -16.528 -42.542 -0.092) 45.640 7.684 ( 4.721 -22.805 0.195) 23.289 7.799 ( 6.700 -11.881 -0.738) 13.660 9.371 ( -23.286 -11.317 0.669) 25.899 10.626 ( -18.006 -26.271 0.591) 31.855 10.885 ( -19.806 -37.821 0.125) 42.694 12.814 ( -12.277 -2.288 -0.277) 12.491 12.946 ( 4.438 9.323 1.330) 10.411 13.116 ( -0.105 -17.563 -0.531) 17.572 15.310 ( 1.993 6.195 -0.732) 6.549 16.276 ( 7.092 11.477 1.313) 13.555 16.970 ( 2.059 9.003 -1.211) 9.315 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 0.156 2.106 0.500) 2.170 2.545 ( 3.034 10.459 0.532) 10.903 2.588 ( 1.689 10.400 -1.275) 10.613 2.729 ( 7.538 10.846 0.742) 13.229 2.768 ( 1.177 2.248 -0.621) 2.612 2.880 ( 2.612 2.428 -1.434) 3.843 3.018 ( -3.336 5.386 0.979) 6.411 3.397 ( 0.363 5.230 -1.133) 5.364 3.608 ( 4.548 16.059 0.963) 16.719 4.282 ( -0.951 -7.157 0.631) 7.247 4.801 ( 3.513 10.501 -0.460) 11.082 4.876 ( 2.410 7.803 -0.105) 8.168 6.123 ( -6.840 -50.367 0.137) 50.829 7.794 ( 4.119 -33.660 -0.099) 33.911 8.141 ( 25.931 -17.299 -0.880) 31.184 8.786 ( -32.748 -9.202 0.094) 34.016 10.370 ( -6.904 -24.050 1.037) 25.043 10.643 ( -5.265 -40.972 0.780) 41.316 12.617 ( -5.764 -6.000 -0.362) 8.328 13.005 ( 1.447 9.724 1.306) 9.918 13.112 ( -0.216 -20.514 -0.585) 20.524 15.343 ( 0.996 8.928 -0.971) 9.036 16.369 ( 2.299 10.910 1.196) 11.213 16.990 ( 0.336 10.359 -0.933) 10.406 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 1.130 1.130 0.530) 1.684 2.623 ( 7.943 7.943 1.865) 11.386 2.680 ( 10.514 10.514 0.052) 14.870 2.753 ( 5.710 5.710 -3.060) 8.636 2.775 ( 2.288 2.288 -0.336) 3.253 2.854 ( 5.329 5.329 -0.197) 7.538 3.151 ( 3.101 3.101 1.335) 4.585 3.445 ( 2.014 2.014 -1.490) 3.215 3.659 ( 10.446 10.446 1.176) 14.820 4.261 ( -3.608 -3.608 0.567) 5.133 4.859 ( 7.999 7.999 -0.176) 11.314 4.943 ( 6.865 6.865 -0.201) 9.711 5.623 ( -30.911 -30.911 0.314) 43.716 7.355 ( -10.779 -10.779 -0.107) 15.244 7.678 ( 1.985 1.985 -1.346) 3.113 9.169 ( -12.916 -12.916 1.933) 18.368 10.157 ( -30.679 -30.679 0.388) 43.388 10.225 ( -14.629 -14.629 0.601) 20.697 12.731 ( -10.016 -10.016 -0.757) 14.185 12.772 ( -10.661 -10.661 -0.231) 15.079 13.088 ( 4.884 4.884 1.436) 7.055 15.427 ( 5.056 5.056 -1.078) 7.231 16.453 ( 6.346 6.346 0.692) 9.001 17.093 ( 3.785 3.785 -0.751) 5.405 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 0.391 1.548 0.538) 1.685 2.731 ( 2.759 7.507 1.071) 8.069 2.779 ( 1.109 7.994 -0.646) 8.096 2.816 ( 1.286 2.871 -0.419) 3.173 2.884 ( 5.186 2.336 -1.258) 5.825 2.948 ( 2.966 7.167 0.457) 7.770 3.177 ( -0.039 8.382 1.409) 8.499 3.472 ( 0.681 2.619 -1.361) 3.029 3.866 ( 9.037 9.479 0.602) 13.110 4.165 ( -5.712 -3.673 0.312) 6.798 4.987 ( 4.224 7.995 -0.126) 9.043 5.030 ( 1.652 6.915 -0.087) 7.110 5.183 ( -11.755 -41.581 0.646) 43.216 7.225 ( -2.919 -22.829 -0.412) 23.019 7.885 ( 15.149 -3.996 -1.563) 15.745 8.764 ( -22.743 2.412 1.730) 22.935 9.780 ( -7.249 -43.840 0.953) 44.446 10.050 ( -3.850 -8.783 1.159) 9.659 12.488 ( -7.502 -6.175 -0.512) 9.730 12.698 ( -1.612 -19.529 -0.568) 19.603 13.150 ( 1.483 4.981 1.486) 5.405 15.499 ( 1.907 6.307 -1.287) 6.714 16.535 ( 1.999 5.863 0.393) 6.207 17.137 ( 0.947 4.751 -0.532) 4.873 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.563 0.563 0.562) 0.974 2.831 ( 2.491 2.491 1.217) 3.727 2.845 ( 1.019 1.019 0.965) 1.734 2.911 ( 2.080 2.080 -1.359) 3.240 2.911 ( 2.095 2.095 -1.317) 3.242 3.062 ( 3.202 3.202 0.856) 4.609 3.302 ( 3.385 3.385 2.036) 5.202 3.508 ( 0.987 0.987 -1.830) 2.302 4.010 ( 6.967 6.967 0.130) 9.854 4.132 ( -2.251 -2.251 0.095) 3.184 4.549 ( -18.976 -18.976 0.813) 26.849 5.110 ( 3.846 3.846 -0.006) 5.439 5.127 ( 2.309 2.309 0.010) 3.266 6.907 ( -8.385 -8.385 -0.661) 11.876 8.011 ( 13.331 13.331 -1.986) 18.957 8.773 ( -5.727 -5.727 2.605) 8.508 9.019 ( -23.749 -23.749 1.168) 33.607 9.971 ( -0.849 -0.849 1.302) 1.771 12.392 ( -5.173 -5.173 -0.586) 7.339 12.403 ( -6.082 -6.082 -0.508) 8.617 13.213 ( 1.498 1.498 1.581) 2.643 15.586 ( 2.248 2.248 -1.486) 3.510 16.610 ( 1.815 1.815 -0.015) 2.566 17.195 ( 1.295 1.295 -0.337) 1.862 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20280 10.0 1388.313 1388.313 420.605 -0.000 -0.000 0.000 3/20280 20.0 299.350 299.350 46.810 -0.000 0.000 0.000 3/20280 30.0 141.054 141.054 19.236 -0.000 0.000 0.000 3/20280 40.0 88.040 88.040 11.786 -0.000 0.000 0.000 3/20280 50.0 63.130 63.130 8.462 -0.000 0.000 0.000 3/20280 60.0 48.772 48.772 6.569 -0.000 0.000 0.000 3/20280 70.0 39.438 39.438 5.339 -0.000 0.000 0.000 3/20280 80.0 32.910 32.910 4.476 -0.000 0.000 0.000 3/20280 90.0 28.121 28.121 3.839 -0.000 0.000 0.000 3/20280 100.0 24.483 24.483 3.352 -0.000 0.000 0.000 3/20280 110.0 21.645 21.645 2.970 -0.000 0.000 0.000 3/20280 120.0 19.379 19.379 2.664 -0.000 0.000 0.000 3/20280 130.0 17.537 17.537 2.413 -0.000 0.000 0.000 3/20280 140.0 16.013 16.013 2.206 -0.000 0.000 0.000 3/20280 150.0 14.733 14.733 2.031 -0.000 0.000 0.000 3/20280 160.0 13.646 13.646 1.883 -0.000 0.000 0.000 3/20280 170.0 12.711 12.711 1.754 -0.000 0.000 0.000 3/20280 180.0 11.898 11.898 1.643 -0.000 0.000 0.000 3/20280 190.0 11.186 11.186 1.545 -0.000 0.000 0.000 3/20280 200.0 10.556 10.556 1.459 -0.000 0.000 0.000 3/20280 210.0 9.996 9.996 1.382 -0.000 0.000 0.000 3/20280 220.0 9.493 9.493 1.313 -0.000 0.000 0.000 3/20280 230.0 9.041 9.041 1.250 -0.000 0.000 0.000 3/20280 240.0 8.630 8.630 1.194 -0.000 0.000 0.000 3/20280 250.0 8.257 8.257 1.143 -0.000 0.000 0.000 3/20280 260.0 7.915 7.915 1.096 -0.000 0.000 0.000 3/20280 270.0 7.601 7.601 1.052 -0.000 0.000 0.000 3/20280 280.0 7.312 7.312 1.012 -0.000 0.000 0.000 3/20280 290.0 7.044 7.044 0.976 -0.000 0.000 0.000 3/20280 300.0 6.796 6.796 0.941 -0.000 0.000 0.000 3/20280 310.0 6.565 6.565 0.910 -0.000 0.000 0.000 3/20280 320.0 6.350 6.350 0.880 -0.000 0.000 0.000 3/20280 330.0 6.148 6.148 0.852 -0.000 0.000 0.000 3/20280 340.0 5.960 5.960 0.826 -0.000 0.000 0.000 3/20280 350.0 5.782 5.782 0.802 -0.000 0.000 0.000 3/20280 360.0 5.616 5.616 0.778 -0.000 0.000 0.000 3/20280 370.0 5.458 5.458 0.757 -0.000 0.000 0.000 3/20280 380.0 5.310 5.310 0.736 -0.000 0.000 0.000 3/20280 390.0 5.169 5.169 0.717 -0.000 0.000 0.000 3/20280 400.0 5.036 5.036 0.698 -0.000 0.000 0.000 3/20280 410.0 4.909 4.909 0.681 -0.000 0.000 0.000 3/20280 420.0 4.789 4.789 0.664 -0.000 0.000 0.000 3/20280 430.0 4.675 4.675 0.649 -0.000 0.000 0.000 3/20280 440.0 4.566 4.566 0.633 -0.000 0.000 0.000 3/20280 450.0 4.462 4.462 0.619 -0.000 0.000 0.000 3/20280 460.0 4.363 4.363 0.605 -0.000 0.000 0.000 3/20280 470.0 4.268 4.268 0.592 -0.000 0.000 0.000 3/20280 480.0 4.177 4.177 0.580 -0.000 0.000 0.000 3/20280 490.0 4.090 4.090 0.568 -0.000 0.000 0.000 3/20280 500.0 4.007 4.007 0.556 -0.000 0.000 0.000 3/20280 510.0 3.927 3.927 0.545 -0.000 0.000 0.000 3/20280 520.0 3.850 3.850 0.534 -0.000 0.000 0.000 3/20280 530.0 3.776 3.776 0.524 -0.000 0.000 0.000 3/20280 540.0 3.705 3.705 0.514 -0.000 0.000 0.000 3/20280 550.0 3.636 3.636 0.505 -0.000 0.000 0.000 3/20280 560.0 3.571 3.571 0.496 -0.000 0.000 0.000 3/20280 570.0 3.507 3.507 0.487 -0.000 0.000 0.000 3/20280 580.0 3.446 3.446 0.478 -0.000 0.000 0.000 3/20280 590.0 3.386 3.386 0.470 -0.000 0.000 0.000 3/20280 600.0 3.329 3.329 0.462 -0.000 0.000 0.000 3/20280 610.0 3.274 3.274 0.455 -0.000 0.000 0.000 3/20280 620.0 3.221 3.221 0.447 -0.000 0.000 0.000 3/20280 630.0 3.169 3.169 0.440 -0.000 0.000 0.000 3/20280 640.0 3.119 3.119 0.433 -0.000 0.000 0.000 3/20280 650.0 3.070 3.070 0.426 -0.000 0.000 0.000 3/20280 660.0 3.023 3.023 0.420 -0.000 0.000 0.000 3/20280 670.0 2.978 2.978 0.414 -0.000 0.000 0.000 3/20280 680.0 2.933 2.933 0.407 -0.000 0.000 0.000 3/20280 690.0 2.890 2.890 0.401 -0.000 0.000 0.000 3/20280 700.0 2.849 2.849 0.396 -0.000 0.000 0.000 3/20280 710.0 2.808 2.808 0.390 -0.000 0.000 0.000 3/20280 720.0 2.769 2.769 0.385 -0.000 0.000 0.000 3/20280 730.0 2.731 2.731 0.379 -0.000 0.000 0.000 3/20280 740.0 2.693 2.693 0.374 -0.000 0.000 0.000 3/20280 750.0 2.657 2.657 0.369 -0.000 0.000 0.000 3/20280 760.0 2.622 2.622 0.364 -0.000 0.000 0.000 3/20280 770.0 2.588 2.588 0.359 -0.000 0.000 0.000 3/20280 780.0 2.554 2.554 0.355 -0.000 0.000 0.000 3/20280 790.0 2.522 2.522 0.350 -0.000 0.000 0.000 3/20280 800.0 2.490 2.490 0.346 -0.000 0.000 0.000 3/20280 810.0 2.459 2.459 0.342 -0.000 0.000 0.000 3/20280 820.0 2.429 2.429 0.337 -0.000 0.000 0.000 3/20280 830.0 2.399 2.399 0.333 -0.000 0.000 0.000 3/20280 840.0 2.371 2.371 0.329 -0.000 0.000 0.000 3/20280 850.0 2.342 2.342 0.325 -0.000 0.000 0.000 3/20280 860.0 2.315 2.315 0.322 -0.000 0.000 0.000 3/20280 870.0 2.288 2.288 0.318 -0.000 0.000 0.000 3/20280 880.0 2.262 2.262 0.314 -0.000 0.000 0.000 3/20280 890.0 2.237 2.237 0.311 -0.000 0.000 0.000 3/20280 900.0 2.212 2.212 0.307 -0.000 0.000 0.000 3/20280 910.0 2.187 2.187 0.304 -0.000 0.000 0.000 3/20280 920.0 2.163 2.163 0.301 -0.000 0.000 0.000 3/20280 930.0 2.140 2.140 0.297 -0.000 0.000 0.000 3/20280 940.0 2.117 2.117 0.294 -0.000 0.000 0.000 3/20280 950.0 2.095 2.095 0.291 -0.000 0.000 0.000 3/20280 960.0 2.073 2.073 0.288 -0.000 0.000 0.000 3/20280 970.0 2.051 2.051 0.285 -0.000 0.000 0.000 3/20280 980.0 2.030 2.030 0.282 -0.000 0.000 0.000 3/20280 990.0 2.010 2.010 0.279 -0.000 0.000 0.000 3/20280 1000.0 1.989 1.989 0.276 -0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:49:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|