----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:51:48]------------------------- 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 3.936010280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.936010280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.511398500000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.14822668342068 15.999 2 O 0.00000000000000 0.50000000000000 0.14822668342068 15.999 3 O 0.50000000000000 0.00000000000000 0.85177331657932 15.999 4 O 0.00000000000000 0.50000000000000 0.85177331657932 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.26264379543757 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73735620456243 208.980 *7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.936010280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.936010280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.511398500000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.14822668342068 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.14822668342068 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.85177331657932 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.85177331657932 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.26264379543757 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.73735620456243 208.980 > 6 *7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.808030840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.808030840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.022797000000001 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.07411334171034 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07411334171034 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07411334171034 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07411334171034 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07411334171034 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07411334171034 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07411334171034 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07411334171034 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07411334171034 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57411334171034 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57411334171034 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57411334171034 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57411334171034 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57411334171034 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57411334171034 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57411334171034 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57411334171034 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57411334171034 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07411334171034 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.07411334171034 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.07411334171034 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.07411334171034 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.07411334171034 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.07411334171034 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.07411334171034 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.07411334171034 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.07411334171034 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.57411334171034 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.57411334171034 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.57411334171034 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.57411334171034 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.57411334171034 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.57411334171034 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.57411334171034 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.57411334171034 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.57411334171034 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.42588665828966 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.42588665828966 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.42588665828966 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.42588665828966 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.42588665828966 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.42588665828966 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.42588665828966 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.42588665828966 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.42588665828966 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.92588665828966 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.92588665828966 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.92588665828966 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.92588665828966 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.92588665828966 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.92588665828966 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.92588665828966 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.92588665828966 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.92588665828966 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.42588665828966 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.42588665828966 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.42588665828966 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.42588665828966 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.42588665828966 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.42588665828966 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.42588665828966 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.42588665828966 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42588665828966 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.92588665828966 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.92588665828966 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.92588665828966 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.92588665828966 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.92588665828966 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.92588665828966 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.92588665828966 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.92588665828966 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.92588665828966 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.13132189771879 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.13132189771879 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.13132189771879 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.13132189771879 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.13132189771879 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.13132189771879 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.13132189771879 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.13132189771879 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.13132189771879 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.63132189771879 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.63132189771879 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.63132189771879 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.63132189771879 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.63132189771879 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.63132189771879 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.63132189771879 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.63132189771879 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.63132189771879 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.36867810228121 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36867810228121 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36867810228121 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36867810228121 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36867810228121 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36867810228121 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36867810228121 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36867810228121 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36867810228121 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86867810228121 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86867810228121 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86867810228121 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86867810228121 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86867810228121 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86867810228121 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86867810228121 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86867810228121 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86867810228121 208.980 > 6 *109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 7 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 7 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 7 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 7 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 7 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 7 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 7 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 7 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 7 118 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 7 119 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 7 120 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 7 121 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 7 122 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 7 123 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 7 124 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 7 125 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 7 126 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 7 *127 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 ---------------------------- 7.9068344 0.0000000 0.0000000 0.0000000 7.9068344 0.0000000 0.0000000 0.0000000 6.0971206 -------------------------- Born effective charges -------------------------- 1 O -2.2261109 0.0000000 0.0000000 0.0000000 -4.1195177 0.0000000 0.0000000 0.0000000 -2.4951702 2 O -4.1195177 0.0000000 0.0000000 0.0000000 -2.2261109 0.0000000 0.0000000 0.0000000 -2.4951702 3 O -2.2261109 0.0000000 0.0000000 0.0000000 -4.1195177 0.0000000 0.0000000 0.0000000 -2.4951702 4 O -4.1195177 0.0000000 0.0000000 0.0000000 -2.2261109 0.0000000 0.0000000 0.0000000 -2.4951702 5 Bi 5.5353321 0.0000000 0.0000000 0.0000000 5.5353321 0.0000000 0.0000000 0.0000000 2.8769915 6 Bi 5.5353321 0.0000000 0.0000000 0.0000000 5.5353321 0.0000000 0.0000000 0.0000000 2.8769915 7 Sm 3.8219665 0.0000000 0.0000000 0.0000000 3.8219665 0.0000000 0.0000000 0.0000000 5.9865202 8 I -2.2013734 0.0000000 0.0000000 0.0000000 -2.2013734 0.0000000 0.0000000 0.0000000 -1.7598224 ---------------------------------------------------------------------------- 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): 0.377 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) 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 10:51:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:55]------------------------- 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 3.936010280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.936010280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.511398500000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.14822668342068 15.999 2 O 0.00000000000000 0.50000000000000 0.14822668342068 15.999 3 O 0.50000000000000 0.00000000000000 0.85177331657932 15.999 4 O 0.00000000000000 0.50000000000000 0.85177331657932 15.999 5 Bi 0.50000000000000 0.50000000000000 0.26264379543757 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73735620456243 208.980 7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.808030840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.808030840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.022797000000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07411334171034 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07411334171034 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07411334171034 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07411334171034 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07411334171034 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07411334171034 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07411334171034 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07411334171034 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07411334171034 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57411334171034 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57411334171034 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57411334171034 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57411334171034 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57411334171034 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57411334171034 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57411334171034 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57411334171034 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57411334171034 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07411334171034 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.07411334171034 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.07411334171034 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.07411334171034 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.07411334171034 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.07411334171034 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.07411334171034 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.07411334171034 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.07411334171034 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.57411334171034 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.57411334171034 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.57411334171034 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.57411334171034 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.57411334171034 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.57411334171034 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.57411334171034 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.57411334171034 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.57411334171034 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42588665828966 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42588665828966 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42588665828966 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42588665828966 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42588665828966 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42588665828966 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42588665828966 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42588665828966 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42588665828966 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92588665828966 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92588665828966 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92588665828966 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92588665828966 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92588665828966 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92588665828966 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92588665828966 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92588665828966 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92588665828966 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42588665828966 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42588665828966 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42588665828966 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42588665828966 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42588665828966 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42588665828966 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42588665828966 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42588665828966 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42588665828966 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92588665828966 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92588665828966 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92588665828966 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92588665828966 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92588665828966 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92588665828966 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92588665828966 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92588665828966 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92588665828966 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13132189771879 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13132189771879 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13132189771879 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13132189771879 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13132189771879 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13132189771879 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13132189771879 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13132189771879 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13132189771879 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63132189771879 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63132189771879 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63132189771879 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63132189771879 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63132189771879 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63132189771879 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63132189771879 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63132189771879 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63132189771879 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36867810228121 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36867810228121 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36867810228121 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36867810228121 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36867810228121 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36867810228121 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36867810228121 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36867810228121 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36867810228121 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86867810228121 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86867810228121 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86867810228121 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86867810228121 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86867810228121 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86867810228121 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86867810228121 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86867810228121 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86867810228121 208.980 > 91 109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 109 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 109 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 109 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 109 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 109 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 109 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 109 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 109 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 109 118 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 109 119 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 109 120 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 109 121 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 109 122 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 109 123 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 109 124 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 109 125 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 109 126 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 109 127 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 ---------------------------- 7.9068344 0.0000000 0.0000000 0.0000000 7.9068344 0.0000000 0.0000000 0.0000000 6.0971206 -------------------------- Born effective charges -------------------------- 1 O -2.2261109 0.0000000 0.0000000 0.0000000 -4.1195177 0.0000000 0.0000000 0.0000000 -2.4951702 2 O -4.1195177 0.0000000 0.0000000 0.0000000 -2.2261109 0.0000000 0.0000000 0.0000000 -2.4951702 3 O -2.2261109 0.0000000 0.0000000 0.0000000 -4.1195177 0.0000000 0.0000000 0.0000000 -2.4951702 4 O -4.1195177 0.0000000 0.0000000 0.0000000 -2.2261109 0.0000000 0.0000000 0.0000000 -2.4951702 5 Bi 5.5353321 0.0000000 0.0000000 0.0000000 5.5353321 0.0000000 0.0000000 0.0000000 2.8769915 6 Bi 5.5353321 0.0000000 0.0000000 0.0000000 5.5353321 0.0000000 0.0000000 0.0000000 2.8769915 7 Sm 3.8219665 0.0000000 0.0000000 0.0000000 3.8219665 0.0000000 0.0000000 0.0000000 5.9865202 8 I -2.2013734 0.0000000 0.0000000 0.0000000 -2.2013734 0.0000000 0.0000000 0.0000000 -1.7598224 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) 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 10:52:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:06]------------------------- 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 3.936010280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.936010280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.511398500000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.14822668342068 15.999 2 O 0.00000000000000 0.50000000000000 0.14822668342068 15.999 3 O 0.50000000000000 0.00000000000000 0.85177331657932 15.999 4 O 0.00000000000000 0.50000000000000 0.85177331657932 15.999 5 Bi 0.50000000000000 0.50000000000000 0.26264379543757 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73735620456243 208.980 7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.808030840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.808030840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.022797000000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07411334171034 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07411334171034 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07411334171034 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07411334171034 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07411334171034 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07411334171034 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07411334171034 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07411334171034 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07411334171034 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57411334171034 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57411334171034 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57411334171034 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57411334171034 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57411334171034 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57411334171034 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57411334171034 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57411334171034 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57411334171034 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07411334171034 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.07411334171034 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.07411334171034 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.07411334171034 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.07411334171034 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.07411334171034 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.07411334171034 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.07411334171034 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.07411334171034 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.57411334171034 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.57411334171034 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.57411334171034 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.57411334171034 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.57411334171034 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.57411334171034 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.57411334171034 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.57411334171034 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.57411334171034 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42588665828966 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42588665828966 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42588665828966 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42588665828966 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42588665828966 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42588665828966 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42588665828966 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42588665828966 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42588665828966 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92588665828966 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92588665828966 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92588665828966 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92588665828966 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92588665828966 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92588665828966 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92588665828966 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92588665828966 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92588665828966 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42588665828966 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42588665828966 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42588665828966 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42588665828966 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42588665828966 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42588665828966 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42588665828966 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42588665828966 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42588665828966 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92588665828966 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92588665828966 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92588665828966 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92588665828966 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92588665828966 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92588665828966 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92588665828966 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92588665828966 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92588665828966 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13132189771879 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13132189771879 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13132189771879 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13132189771879 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13132189771879 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13132189771879 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13132189771879 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13132189771879 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13132189771879 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63132189771879 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63132189771879 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63132189771879 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63132189771879 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63132189771879 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63132189771879 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63132189771879 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63132189771879 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63132189771879 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36867810228121 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36867810228121 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36867810228121 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36867810228121 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36867810228121 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36867810228121 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36867810228121 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36867810228121 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36867810228121 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86867810228121 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86867810228121 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86867810228121 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86867810228121 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86867810228121 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86867810228121 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86867810228121 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86867810228121 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86867810228121 208.980 > 91 109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 109 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 109 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 109 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 109 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 109 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 109 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 109 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 109 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 109 118 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 109 119 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 109 120 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 109 121 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 109 122 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 109 123 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 109 124 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 109 125 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 109 126 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 109 127 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 ---------------------------- 7.9068344 0.0000000 0.0000000 0.0000000 7.9068344 0.0000000 0.0000000 0.0000000 6.0971206 -------------------------- Born effective charges -------------------------- 1 O -2.2261109 0.0000000 0.0000000 0.0000000 -4.1195177 0.0000000 0.0000000 0.0000000 -2.4951702 2 O -4.1195177 0.0000000 0.0000000 0.0000000 -2.2261109 0.0000000 0.0000000 0.0000000 -2.4951702 3 O -2.2261109 0.0000000 0.0000000 0.0000000 -4.1195177 0.0000000 0.0000000 0.0000000 -2.4951702 4 O -4.1195177 0.0000000 0.0000000 0.0000000 -2.2261109 0.0000000 0.0000000 0.0000000 -2.4951702 5 Bi 5.5353321 0.0000000 0.0000000 0.0000000 5.5353321 0.0000000 0.0000000 0.0000000 2.8769915 6 Bi 5.5353321 0.0000000 0.0000000 0.0000000 5.5353321 0.0000000 0.0000000 0.0000000 2.8769915 7 Sm 3.8219665 0.0000000 0.0000000 0.0000000 3.8219665 0.0000000 0.0000000 0.0000000 5.9865202 8 I -2.2013734 0.0000000 0.0000000 0.0000000 -2.2013734 0.0000000 0.0000000 0.0000000 -1.7598224 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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: 0.79, Number of G-points: 299, 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 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 1.767 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 8.188 ( 0.000 0.000 0.000) 0.000 8.188 ( 0.000 0.000 0.000) 0.000 8.661 ( 0.000 0.000 0.000) 0.000 8.661 ( 0.000 0.000 0.000) 0.000 9.147 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 12.337 ( 0.000 0.000 0.000) 0.000 13.086 ( 0.000 0.000 0.000) 0.000 13.086 ( 0.000 0.000 0.000) 0.000 13.260 ( 0.000 0.000 0.000) 0.000 13.260 ( 0.000 0.000 0.000) 0.000 15.457 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 17.172 0.000 0.000) 17.172 0.561 ( 27.350 0.000 0.000) 27.350 0.841 ( 41.818 0.000 0.000) 41.818 1.773 ( 0.619 0.000 0.000) 0.619 1.806 ( 2.899 0.000 0.000) 2.899 1.841 ( 5.018 0.000 0.000) 5.018 2.174 ( 5.295 0.000 0.000) 5.295 2.188 ( 5.887 0.000 0.000) 5.887 3.190 ( -0.595 0.000 0.000) 0.595 3.255 ( -1.322 0.000 0.000) 1.322 3.636 ( 11.885 0.000 0.000) 11.885 5.602 ( -11.255 0.000 0.000) 11.255 8.308 ( 12.109 0.000 0.000) 12.109 8.744 ( 5.350 0.000 0.000) 5.350 8.773 ( 11.313 0.000 0.000) 11.313 9.146 ( 2.039 0.000 0.000) 2.039 11.499 ( 4.191 0.000 0.000) 4.191 11.704 ( 1.849 0.000 0.000) 1.849 12.308 ( -2.710 0.000 0.000) 2.710 13.061 ( -2.642 0.000 0.000) 2.642 13.219 ( -4.185 0.000 0.000) 4.185 13.322 ( 6.322 0.000 0.000) 6.322 14.990 ( -2.573 0.000 0.000) 2.573 15.403 ( -5.420 0.000 0.000) 5.420 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 20.363 0.000 0.000) 20.363 1.047 ( 21.895 0.000 0.000) 21.895 1.608 ( 35.776 0.000 0.000) 35.776 1.794 ( 1.605 0.000 0.000) 1.605 1.879 ( 4.267 0.000 0.000) 4.267 1.907 ( 1.455 0.000 0.000) 1.455 2.303 ( 7.126 0.000 0.000) 7.126 2.389 ( 13.829 0.000 0.000) 13.829 3.173 ( -1.160 0.000 0.000) 1.160 3.247 ( 1.424 0.000 0.000) 1.424 3.942 ( 18.641 0.000 0.000) 18.641 5.347 ( -13.323 0.000 0.000) 13.323 8.646 ( 21.877 0.000 0.000) 21.877 8.708 ( -9.319 0.000 0.000) 9.319 9.090 ( 20.708 0.000 0.000) 20.708 9.342 ( 17.312 0.000 0.000) 17.312 11.606 ( 6.085 0.000 0.000) 6.085 11.723 ( -0.493 0.000 0.000) 0.493 12.247 ( -2.908 0.000 0.000) 2.908 12.983 ( -5.265 0.000 0.000) 5.265 13.097 ( -8.334 0.000 0.000) 8.334 13.498 ( 11.121 0.000 0.000) 11.121 14.919 ( -4.608 0.000 0.000) 4.608 15.254 ( -9.550 0.000 0.000) 9.550 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 21.244 0.000 0.000) 21.244 1.401 ( 13.986 0.000 0.000) 13.986 1.844 ( 3.862 0.000 0.000) 3.862 1.917 ( 0.110 0.000 0.000) 0.110 1.962 ( 4.030 0.000 0.000) 4.030 2.196 ( 23.034 0.000 0.000) 23.034 2.426 ( 5.290 0.000 0.000) 5.290 2.670 ( 13.574 0.000 0.000) 13.574 3.145 ( -1.604 0.000 0.000) 1.604 3.354 ( 10.618 0.000 0.000) 10.618 4.332 ( 20.395 0.000 0.000) 20.395 5.124 ( -8.815 0.000 0.000) 8.815 8.451 ( -15.482 0.000 0.000) 15.482 9.136 ( 27.447 0.000 0.000) 27.447 9.561 ( 26.931 0.000 0.000) 26.931 9.729 ( 20.681 0.000 0.000) 20.681 11.675 ( -4.363 0.000 0.000) 4.363 11.708 ( 3.650 0.000 0.000) 3.650 12.224 ( 1.268 0.000 0.000) 1.268 12.856 ( -7.771 0.000 0.000) 7.771 12.894 ( -12.430 0.000 0.000) 12.430 13.729 ( 11.839 0.000 0.000) 11.839 14.814 ( -6.075 0.000 0.000) 6.075 15.044 ( -11.576 0.000 0.000) 11.576 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 20.333 0.000 0.000) 20.333 1.589 ( 5.749 0.000 0.000) 5.749 1.923 ( 0.663 0.000 0.000) 0.663 1.950 ( 6.599 0.000 0.000) 6.599 2.031 ( 2.970 0.000 0.000) 2.970 2.414 ( 1.146 0.000 0.000) 1.146 2.590 ( 10.807 0.000 0.000) 10.807 2.882 ( 7.536 0.000 0.000) 7.536 3.112 ( -1.767 0.000 0.000) 1.767 3.658 ( 18.897 0.000 0.000) 18.897 4.712 ( 17.885 0.000 0.000) 17.885 5.014 ( -2.505 0.000 0.000) 2.505 8.141 ( -15.482 0.000 0.000) 15.482 9.685 ( 27.841 0.000 0.000) 27.841 10.109 ( 17.508 0.000 0.000) 17.508 10.120 ( 29.685 0.000 0.000) 29.685 11.568 ( -6.030 0.000 0.000) 6.030 11.742 ( 0.299 0.000 0.000) 0.299 12.298 ( 5.608 0.000 0.000) 5.608 12.611 ( -16.441 0.000 0.000) 16.441 12.683 ( -9.737 0.000 0.000) 9.737 13.937 ( 9.028 0.000 0.000) 9.028 14.685 ( -6.942 0.000 0.000) 6.942 14.820 ( -10.868 0.000 0.000) 10.868 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 1.898 0.000 0.000) 1.898 1.850 ( 13.697 0.000 0.000) 13.697 1.955 ( 4.317 0.000 0.000) 4.317 2.074 ( 5.406 0.000 0.000) 5.406 2.077 ( 1.731 0.000 0.000) 1.731 2.398 ( -1.596 0.000 0.000) 1.596 2.752 ( 5.819 0.000 0.000) 5.819 2.960 ( 0.750 0.000 0.000) 0.750 3.079 ( -1.452 0.000 0.000) 1.452 4.016 ( 16.015 0.000 0.000) 16.015 5.009 ( 1.229 0.000 0.000) 1.229 5.009 ( 12.105 0.000 0.000) 12.105 7.874 ( -11.284 0.000 0.000) 11.284 10.186 ( 22.334 0.000 0.000) 22.334 10.393 ( 11.179 0.000 0.000) 11.179 10.701 ( 29.310 0.000 0.000) 29.310 11.459 ( -4.748 0.000 0.000) 4.748 11.741 ( -0.073 0.000 0.000) 0.073 12.253 ( -20.153 0.000 0.000) 20.153 12.410 ( 5.126 0.000 0.000) 5.126 12.487 ( -9.765 0.000 0.000) 9.765 14.076 ( 5.156 0.000 0.000) 5.156 14.553 ( -6.153 0.000 0.000) 6.153 14.637 ( -7.496 0.000 0.000) 7.496 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.475 0.000 0.000) 0.475 1.936 ( 0.738 0.000 0.000) 0.738 2.099 ( 0.560 0.000 0.000) 0.560 2.139 ( 7.387 0.000 0.000) 7.387 2.147 ( 1.963 0.000 0.000) 1.963 2.372 ( -0.780 0.000 0.000) 0.780 2.826 ( 1.837 0.000 0.000) 1.837 2.941 ( -1.491 0.000 0.000) 1.491 3.059 ( -0.576 0.000 0.000) 0.576 4.239 ( 6.072 0.000 0.000) 6.072 5.035 ( 0.964 0.000 0.000) 0.964 5.172 ( 4.264 0.000 0.000) 4.264 7.719 ( -4.129 0.000 0.000) 4.129 10.508 ( 9.214 0.000 0.000) 9.214 10.539 ( 3.736 0.000 0.000) 3.736 11.239 ( 23.929 0.000 0.000) 23.929 11.394 ( -1.708 0.000 0.000) 1.708 11.742 ( 0.092 0.000 0.000) 0.092 11.839 ( -20.671 0.000 0.000) 20.671 12.334 ( -4.734 0.000 0.000) 4.734 12.481 ( 1.925 0.000 0.000) 1.925 14.141 ( 1.619 0.000 0.000) 1.619 14.465 ( -2.425 0.000 0.000) 2.425 14.535 ( -2.753 0.000 0.000) 2.753 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 12.627 12.627 0.000) 17.858 0.547 ( 13.690 13.690 0.000) 19.361 1.258 ( 27.540 27.540 0.000) 38.948 1.821 ( 2.864 2.864 0.000) 4.051 1.824 ( 2.019 2.019 0.000) 2.856 1.934 ( 7.587 7.587 0.000) 10.730 2.215 ( 3.723 3.723 0.000) 5.265 2.243 ( 6.717 6.717 0.000) 9.499 3.137 ( -4.439 -4.439 0.000) 6.278 3.364 ( 8.281 8.281 0.000) 11.711 3.677 ( 6.220 6.220 0.000) 8.797 5.513 ( -8.548 -8.548 0.000) 12.089 8.216 ( 1.260 1.260 0.000) 1.782 8.549 ( -5.640 -5.640 0.000) 7.976 9.105 ( -2.312 -2.312 0.000) 3.270 9.118 ( 18.899 18.899 0.000) 26.727 11.610 ( 7.395 7.395 0.000) 10.459 11.742 ( 3.280 3.280 0.000) 4.638 12.245 ( -4.982 -4.982 0.000) 7.045 12.971 ( -5.689 -5.689 0.000) 8.046 13.115 ( -7.376 -7.376 0.000) 10.431 13.446 ( 9.297 9.297 0.000) 13.147 15.075 ( 1.473 1.473 0.000) 2.084 15.377 ( -2.303 -2.303 0.000) 3.257 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 18.648 8.115 0.000) 20.338 0.967 ( 24.077 -2.516 0.000) 24.208 1.730 ( 15.413 10.980 0.000) 18.924 1.873 ( 2.530 0.953 0.000) 2.703 1.912 ( 11.043 6.949 0.000) 13.047 2.048 ( 3.379 11.883 0.000) 12.354 2.384 ( 13.274 -0.360 0.000) 13.279 2.406 ( 8.897 10.597 0.000) 13.836 3.071 ( -1.908 -4.045 0.000) 4.472 3.471 ( 3.528 16.112 0.000) 16.494 3.928 ( 18.143 -0.939 0.000) 18.167 5.305 ( -11.575 -4.271 0.000) 12.338 8.424 ( 18.138 -15.612 0.000) 23.931 8.506 ( -1.103 -15.774 0.000) 15.813 9.030 ( -1.721 -3.341 0.000) 3.759 9.535 ( 21.779 12.884 0.000) 25.305 11.741 ( 5.575 11.211 0.000) 12.520 11.798 ( 1.721 6.961 0.000) 7.170 12.148 ( -4.074 -9.427 0.000) 10.269 12.858 ( -6.296 -9.660 0.000) 11.530 12.950 ( -9.575 -11.853 0.000) 15.237 13.659 ( 12.246 13.284 0.000) 18.067 15.015 ( -6.175 2.579 0.000) 6.692 15.311 ( -4.678 7.739 0.000) 9.043 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 20.498 5.897 0.000) 21.329 1.391 ( 18.208 -0.714 0.000) 18.222 1.855 ( 3.735 4.086 0.000) 5.536 1.910 ( 1.252 0.603 0.000) 1.390 2.103 ( 2.902 12.149 0.000) 12.491 2.236 ( 15.370 1.346 0.000) 15.429 2.556 ( 6.133 11.569 0.000) 13.094 2.665 ( 13.833 -0.409 0.000) 13.839 3.065 ( 0.903 -2.966 0.000) 3.100 3.573 ( 8.447 17.302 0.000) 19.254 4.320 ( 20.791 -0.910 0.000) 20.810 5.101 ( -8.544 -2.399 0.000) 8.875 8.396 ( -10.789 -6.986 0.000) 12.854 8.866 ( 25.953 -23.301 0.000) 34.879 9.138 ( 13.067 -24.390 0.000) 27.670 9.954 ( 20.683 6.978 0.000) 21.829 11.790 ( -1.124 4.448 0.000) 4.588 11.794 ( -2.170 11.084 0.000) 11.295 12.127 ( 2.136 -7.640 0.000) 7.933 12.720 ( -7.609 -10.767 0.000) 13.185 12.736 ( -12.358 -13.842 0.000) 18.556 13.906 ( 12.400 15.505 0.000) 19.854 14.872 ( -7.963 0.854 0.000) 8.009 15.194 ( -7.030 16.213 0.000) 17.672 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 20.056 4.968 0.000) 20.662 1.648 ( 7.936 5.304 0.000) 9.545 1.929 ( 0.895 0.753 0.000) 1.170 1.954 ( 6.703 1.774 0.000) 6.934 2.165 ( 3.237 12.404 0.000) 12.820 2.428 ( 4.317 0.666 0.000) 4.368 2.669 ( 6.178 7.039 0.000) 9.365 2.883 ( 7.821 0.239 0.000) 7.825 3.077 ( -0.095 -1.513 0.000) 1.516 3.817 ( 15.574 14.419 0.000) 21.224 4.708 ( 18.220 -0.232 0.000) 18.222 4.989 ( -2.822 -2.568 0.000) 3.816 8.138 ( -14.051 -0.702 0.000) 14.068 9.401 ( 27.945 -26.173 0.000) 38.287 9.478 ( 20.121 -38.124 0.000) 43.108 10.325 ( 16.856 -1.873 0.000) 16.960 11.727 ( -4.176 13.623 0.000) 14.249 11.734 ( -3.352 -5.668 0.000) 6.585 12.165 ( -0.906 -9.218 0.000) 9.262 12.470 ( -14.628 -12.322 0.000) 19.126 12.587 ( -4.678 -7.191 0.000) 8.579 14.124 ( 9.538 16.876 0.000) 19.384 14.718 ( -7.440 1.375 0.000) 7.566 15.049 ( -7.545 21.266 0.000) 22.565 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 2.262 7.690 0.000) 8.016 1.885 ( 11.208 3.512 0.000) 11.746 1.970 ( 6.814 2.074 0.000) 7.122 2.087 ( 5.945 1.954 0.000) 6.258 2.221 ( 2.368 13.417 0.000) 13.624 2.455 ( -0.282 4.641 0.000) 4.650 2.784 ( 4.995 3.307 0.000) 5.991 2.963 ( 0.702 0.514 0.000) 0.870 3.064 ( -0.967 -0.949 0.000) 1.355 4.121 ( 13.951 10.198 0.000) 17.281 4.978 ( 1.021 -3.156 0.000) 3.317 5.010 ( 12.314 0.242 0.000) 12.316 7.888 ( -10.805 1.235 0.000) 10.876 9.873 ( 18.998 -40.419 0.000) 44.661 9.923 ( 24.432 -24.950 0.000) 34.920 10.595 ( 10.403 -16.391 0.000) 19.413 11.648 ( -3.444 11.805 0.000) 12.297 11.684 ( -1.565 -13.519 0.000) 13.609 12.038 ( -10.948 -17.904 0.000) 20.986 12.182 ( -14.055 -4.006 0.000) 14.615 12.567 ( 1.638 -0.972 0.000) 1.905 14.272 ( 5.567 17.875 0.000) 18.721 14.593 ( -5.152 3.803 0.000) 6.404 14.914 ( -5.876 24.018 0.000) 24.726 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.535 8.070 0.000) 8.088 1.943 ( 0.587 0.758 0.000) 0.959 2.167 ( 2.067 2.503 0.000) 3.246 2.186 ( 8.174 5.968 0.000) 10.120 2.250 ( 0.347 13.437 0.000) 13.442 2.446 ( -0.356 6.411 0.000) 6.421 2.853 ( 1.850 2.902 0.000) 3.442 2.941 ( -1.688 0.149 0.000) 1.695 3.048 ( -0.553 -1.064 0.000) 1.199 4.318 ( 5.426 7.877 0.000) 9.565 5.002 ( 0.928 -3.384 0.000) 3.508 5.175 ( 4.338 0.484 0.000) 4.365 7.739 ( -4.016 1.775 0.000) 4.391 10.163 ( 8.925 -32.545 0.000) 33.746 10.295 ( 11.357 -20.316 0.000) 23.275 10.724 ( 2.937 -37.585 0.000) 37.700 11.603 ( -1.135 2.840 0.000) 3.058 11.682 ( 1.596 -28.946 0.000) 28.990 11.818 ( -9.229 -13.463 0.000) 16.322 11.966 ( -6.651 13.445 0.000) 15.000 12.601 ( 1.135 -0.135 0.000) 1.142 14.343 ( 1.778 18.443 0.000) 18.528 14.524 ( -1.785 5.910 0.000) 6.174 14.832 ( -2.255 25.385 0.000) 25.485 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 15.045 15.045 0.000) 21.277 1.079 ( 13.783 13.783 0.000) 19.493 1.904 ( 1.856 1.856 0.000) 2.625 1.979 ( 10.041 10.041 0.000) 14.200 1.995 ( 5.848 5.848 0.000) 8.270 2.315 ( 11.292 11.292 0.000) 15.969 2.399 ( 5.336 5.336 0.000) 7.547 2.630 ( 9.099 9.099 0.000) 12.867 3.048 ( 2.003 2.003 0.000) 2.833 3.801 ( 13.436 13.436 0.000) 19.001 3.964 ( 9.024 9.024 0.000) 12.762 5.185 ( -7.628 -7.628 0.000) 10.787 8.240 ( -9.679 -9.679 0.000) 13.688 8.255 ( 0.109 0.109 0.000) 0.153 8.937 ( -6.755 -6.755 0.000) 9.552 9.768 ( 11.181 11.181 0.000) 15.813 11.915 ( -12.247 -12.247 0.000) 17.319 11.951 ( 7.388 7.388 0.000) 10.448 11.964 ( 9.357 9.357 0.000) 13.233 12.674 ( -8.915 -8.915 0.000) 12.608 12.691 ( -14.188 -14.188 0.000) 20.064 13.951 ( 15.795 15.795 0.000) 22.338 14.963 ( -5.555 -5.555 0.000) 7.856 15.476 ( 6.250 6.250 0.000) 8.839 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 18.566 12.119 0.000) 22.171 1.427 ( 19.489 5.816 0.000) 20.338 1.934 ( 1.132 1.538 0.000) 1.909 2.018 ( 1.475 11.290 0.000) 11.386 2.245 ( 12.042 0.109 0.000) 12.042 2.389 ( 2.620 15.788 0.000) 16.004 2.666 ( 14.892 1.197 0.000) 14.941 2.728 ( 2.413 3.946 0.000) 4.625 3.113 ( 2.821 7.538 0.000) 8.049 3.959 ( 8.062 21.342 0.000) 22.814 4.317 ( 21.357 1.394 0.000) 21.402 5.030 ( -7.576 -4.842 0.000) 8.991 8.137 ( -2.021 -17.709 0.000) 17.824 8.416 ( 15.230 -19.189 0.000) 24.498 8.782 ( -7.528 -12.485 0.000) 14.579 9.978 ( 10.052 -2.659 0.000) 10.398 11.654 ( -13.385 -16.904 0.000) 21.562 12.042 ( 0.521 12.593 0.000) 12.604 12.120 ( 4.782 5.576 0.000) 7.346 12.416 ( -12.730 -18.133 0.000) 22.155 12.511 ( -7.249 -10.325 0.000) 12.616 14.253 ( 14.657 18.773 0.000) 23.817 14.847 ( -5.733 -2.081 0.000) 6.099 15.530 ( -0.348 15.036 0.000) 15.040 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 19.192 10.435 0.000) 21.845 1.767 ( 13.710 6.800 0.000) 15.304 1.951 ( 0.926 1.479 0.000) 1.744 2.062 ( 3.586 9.148 0.000) 9.826 2.437 ( 7.400 0.534 0.000) 7.420 2.459 ( 4.267 16.062 0.000) 16.619 2.777 ( 3.244 2.561 0.000) 4.133 2.905 ( 8.806 2.755 0.000) 9.227 3.126 ( -1.234 6.758 0.000) 6.869 4.159 ( 11.801 19.502 0.000) 22.795 4.717 ( 18.743 1.636 0.000) 18.814 4.915 ( -3.676 -4.885 0.000) 6.114 8.074 ( -6.476 -7.756 0.000) 10.104 8.745 ( 6.048 -33.635 0.000) 34.174 8.806 ( 23.777 -31.286 0.000) 39.296 10.136 ( 5.242 -14.627 0.000) 15.538 11.396 ( -13.195 -25.041 0.000) 28.305 11.904 ( -13.687 -3.712 0.000) 14.181 12.094 ( -7.653 -0.826 0.000) 7.698 12.275 ( -1.920 -0.795 0.000) 2.078 12.440 ( 0.307 -8.100 0.000) 8.106 14.507 ( 11.007 20.677 0.000) 23.424 14.753 ( -3.687 2.698 0.000) 4.569 15.485 ( -3.701 20.644 0.000) 20.973 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 3.880 11.367 0.000) 12.011 1.946 ( 2.036 2.125 0.000) 2.943 2.076 ( 16.072 9.083 0.000) 18.461 2.168 ( 6.184 6.407 0.000) 8.905 2.537 ( 3.162 3.414 0.000) 4.653 2.542 ( 3.835 17.616 0.000) 18.029 2.857 ( 4.575 2.716 0.000) 5.320 2.996 ( 0.614 3.686 0.000) 3.737 3.084 ( -2.670 4.149 0.000) 4.933 4.385 ( 10.386 16.066 0.000) 19.131 4.887 ( 0.340 -6.050 0.000) 6.060 5.028 ( 12.601 1.778 0.000) 12.726 7.903 ( -9.188 -0.443 0.000) 9.198 9.008 ( 19.063 -45.756 0.000) 49.568 9.311 ( 26.853 -35.063 0.000) 44.164 10.142 ( -5.587 -26.901 0.000) 27.475 11.120 ( -15.544 -35.154 0.000) 38.437 11.625 ( -12.647 -14.261 0.000) 19.061 11.898 ( -10.229 -4.018 0.000) 10.990 12.268 ( 0.295 11.468 0.000) 11.472 12.470 ( 1.746 -8.547 0.000) 8.724 14.678 ( 6.474 21.808 0.000) 22.749 14.704 ( -1.509 7.511 0.000) 7.661 15.407 ( -3.768 23.867 0.000) 24.162 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.363 1.195 0.000) 1.249 1.969 ( 0.743 12.431 0.000) 12.453 2.256 ( 2.385 6.583 0.000) 7.002 2.344 ( 8.853 10.055 0.000) 13.397 2.574 ( 0.833 5.797 0.000) 5.857 2.594 ( 1.235 19.549 0.000) 19.588 2.940 ( 3.471 4.975 0.000) 6.066 2.962 ( -2.504 2.929 0.000) 3.854 3.030 ( -2.603 0.569 0.000) 2.664 4.533 ( 4.131 13.680 0.000) 14.290 4.904 ( 0.793 -6.600 0.000) 6.647 5.196 ( 4.429 1.817 0.000) 4.787 7.768 ( -3.852 0.176 0.000) 3.856 9.420 ( 20.633 -41.515 0.000) 46.360 9.784 ( 17.743 -30.346 0.000) 35.153 9.915 ( -15.806 -42.064 0.000) 44.936 10.809 ( -13.299 -46.716 0.000) 48.572 11.457 ( -4.210 -15.611 0.000) 16.169 11.751 ( -4.040 -4.788 0.000) 6.265 12.274 ( 0.206 15.298 0.000) 15.299 12.494 ( 0.607 -10.057 0.000) 10.076 14.688 ( -0.309 10.475 0.000) 10.480 14.761 ( 2.093 22.351 0.000) 22.449 15.353 ( -1.532 25.359 0.000) 25.405 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 16.308 16.308 0.000) 23.063 1.631 ( 14.316 14.316 0.000) 20.245 1.961 ( 1.139 1.139 0.000) 1.610 2.251 ( 6.915 6.915 0.000) 9.779 2.252 ( 5.512 5.512 0.000) 7.796 2.623 ( 6.078 6.078 0.000) 8.595 2.761 ( 1.050 1.050 0.000) 1.484 2.786 ( 12.562 12.562 0.000) 17.765 3.250 ( 4.313 4.313 0.000) 6.100 4.362 ( 14.620 14.620 0.000) 20.676 4.416 ( 13.478 13.478 0.000) 19.061 4.917 ( -6.333 -6.333 0.000) 8.957 7.841 ( -10.015 -10.015 0.000) 14.163 8.189 ( -3.405 -3.405 0.000) 4.815 8.546 ( -13.437 -13.437 0.000) 19.003 9.913 ( -3.151 -3.151 0.000) 4.457 11.278 ( -20.174 -20.174 0.000) 28.531 12.009 ( -20.695 -20.695 0.000) 29.267 12.203 ( 1.013 1.013 0.000) 1.433 12.276 ( 8.391 8.391 0.000) 11.867 12.314 ( -9.303 -9.303 0.000) 13.157 14.606 ( 16.680 16.680 0.000) 23.589 14.818 ( -0.512 -0.512 0.000) 0.723 15.741 ( 6.662 6.662 0.000) 9.422 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 13.354 11.146 0.000) 17.395 1.934 ( 15.082 10.619 0.000) 18.445 1.991 ( 5.423 4.636 0.000) 7.135 2.273 ( 1.682 11.348 0.000) 11.472 2.456 ( 8.920 1.498 0.000) 9.045 2.722 ( 5.248 9.707 0.000) 11.035 2.799 ( 3.140 0.911 0.000) 3.270 3.033 ( 10.627 11.052 0.000) 15.332 3.269 ( -1.745 6.036 0.000) 6.283 4.549 ( 9.270 19.717 0.000) 21.787 4.785 ( 18.239 5.424 0.000) 19.028 4.802 ( -4.812 -6.514 0.000) 8.098 7.786 ( 4.065 -18.900 0.000) 19.333 8.255 ( -14.966 -18.275 0.000) 23.620 8.282 ( 12.537 -20.393 0.000) 23.938 9.843 ( -5.241 -13.812 0.000) 14.772 10.880 ( -20.677 -26.537 0.000) 33.641 11.582 ( -21.736 -23.388 0.000) 31.929 12.046 ( -13.184 -4.197 0.000) 13.836 12.250 ( -0.646 -11.961 0.000) 11.978 12.412 ( 5.327 9.014 0.000) 10.470 14.832 ( 1.798 5.310 0.000) 5.606 14.890 ( 12.148 17.827 0.000) 21.573 15.809 ( 0.853 12.289 0.000) 12.319 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 0.616 1.509 0.000) 1.630 2.158 ( 6.740 11.703 0.000) 13.505 2.298 ( 16.862 13.055 0.000) 21.325 2.331 ( 4.612 9.794 0.000) 10.825 2.595 ( 5.288 2.816 0.000) 5.991 2.823 ( 4.477 9.772 0.000) 10.749 2.879 ( 4.675 0.459 0.000) 4.698 3.165 ( 2.624 14.397 0.000) 14.634 3.210 ( -3.670 7.212 0.000) 8.092 4.720 ( 7.662 17.481 0.000) 19.087 4.746 ( -0.954 -8.206 0.000) 8.262 5.087 ( 12.253 4.387 0.000) 13.015 7.833 ( -6.968 -7.568 0.000) 10.287 8.160 ( 13.469 -39.248 0.000) 41.495 8.653 ( 24.466 -29.848 0.000) 38.594 9.646 ( -16.325 -21.767 0.000) 27.208 10.454 ( -23.481 -32.069 0.000) 39.747 11.213 ( -14.700 -26.515 0.000) 30.318 11.780 ( -12.835 -8.080 0.000) 15.167 12.233 ( -0.903 -15.782 0.000) 15.808 12.490 ( 2.755 9.862 0.000) 10.239 14.877 ( 2.462 9.860 0.000) 10.163 15.077 ( 7.050 18.364 0.000) 19.671 15.799 ( -1.285 15.902 0.000) 15.954 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.250 1.390 0.000) 1.412 2.222 ( 1.056 12.874 0.000) 12.917 2.416 ( 2.663 9.316 0.000) 9.689 2.569 ( 9.155 12.777 0.000) 15.718 2.664 ( 1.768 3.758 0.000) 4.153 2.876 ( 0.721 7.367 0.000) 7.402 2.962 ( 3.010 -0.940 0.000) 3.153 3.144 ( -2.477 8.728 0.000) 9.073 3.161 ( -1.486 18.815 0.000) 18.873 4.748 ( 0.490 -9.240 0.000) 9.253 4.828 ( 3.023 15.844 0.000) 16.130 5.251 ( 4.295 3.839 0.000) 5.760 7.682 ( -4.876 -11.051 0.000) 12.079 8.609 ( 27.933 -39.334 0.000) 48.244 9.171 ( 24.773 -30.529 0.000) 39.316 9.203 ( -27.370 -27.970 0.000) 39.133 9.972 ( -23.263 -37.637 0.000) 44.246 11.031 ( -4.231 -27.577 0.000) 27.899 11.593 ( -5.280 -11.077 0.000) 12.271 12.220 ( -0.368 -17.831 0.000) 17.835 12.524 ( 0.863 10.219 0.000) 10.256 14.915 ( 1.095 12.207 0.000) 12.256 15.168 ( 2.270 18.567 0.000) 18.705 15.776 ( -0.748 17.613 0.000) 17.629 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 1.007 1.007 0.000) 1.425 2.170 ( 12.686 12.686 0.000) 17.941 2.253 ( 16.331 16.331 0.000) 23.095 2.457 ( 5.001 5.001 0.000) 7.073 2.515 ( 6.465 6.465 0.000) 9.143 2.834 ( 2.715 2.715 0.000) 3.840 2.867 ( 6.264 6.264 0.000) 8.859 3.286 ( 12.902 12.902 0.000) 18.246 3.337 ( 1.081 1.081 0.000) 1.529 4.672 ( -6.342 -6.342 0.000) 8.969 4.897 ( 12.232 12.232 0.000) 17.298 4.928 ( 11.838 11.838 0.000) 16.742 7.515 ( -6.180 -6.180 0.000) 8.740 7.904 ( -18.567 -18.567 0.000) 26.258 8.061 ( -1.528 -1.528 0.000) 2.161 9.610 ( -11.091 -11.091 0.000) 15.686 10.375 ( -25.170 -25.170 0.000) 35.595 11.080 ( -26.556 -26.556 0.000) 37.555 11.935 ( -10.584 -10.584 0.000) 14.969 11.973 ( -12.238 -12.238 0.000) 17.308 12.558 ( 5.747 5.747 0.000) 8.127 14.952 ( 6.564 6.564 0.000) 9.283 15.189 ( 12.642 12.642 0.000) 17.878 15.974 ( 5.166 5.166 0.000) 7.306 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 0.632 1.192 0.000) 1.349 2.382 ( 7.585 10.908 0.000) 13.287 2.518 ( 3.491 8.326 0.000) 9.029 2.571 ( 15.595 14.621 0.000) 21.377 2.656 ( 6.190 3.851 0.000) 7.290 2.898 ( 3.396 1.570 0.000) 3.741 2.972 ( 3.960 6.917 0.000) 7.970 3.330 ( -1.168 4.833 0.000) 4.972 3.489 ( 7.083 16.685 0.000) 18.126 4.576 ( -3.059 -8.826 0.000) 9.341 5.044 ( 5.933 15.201 0.000) 16.318 5.191 ( 11.172 5.854 0.000) 12.613 7.508 ( -8.270 -26.338 0.000) 27.606 7.628 ( 4.995 -12.343 0.000) 13.315 8.221 ( 17.130 -12.965 0.000) 21.483 9.332 ( -19.339 -10.819 0.000) 22.160 9.884 ( -25.699 -26.170 0.000) 36.678 10.619 ( -18.452 -33.305 0.000) 38.075 11.597 ( -17.475 -10.221 0.000) 20.244 11.860 ( -4.046 -21.858 0.000) 22.229 12.641 ( 2.912 5.733 0.000) 6.430 15.071 ( 5.274 9.558 0.000) 10.917 15.383 ( 7.219 12.775 0.000) 14.674 16.032 ( 1.294 8.332 0.000) 8.432 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 0.254 1.299 0.000) 1.324 2.455 ( 1.153 10.690 0.000) 10.752 2.594 ( 2.716 7.824 0.000) 8.282 2.740 ( 2.202 4.648 0.000) 5.143 2.831 ( 9.691 13.528 0.000) 16.641 2.949 ( 1.521 -0.117 0.000) 1.526 2.998 ( -1.482 6.893 0.000) 7.051 3.309 ( -0.709 7.669 0.000) 7.701 3.562 ( 1.133 20.026 0.000) 20.058 4.551 ( -0.107 -10.642 0.000) 10.642 5.127 ( 2.293 14.199 0.000) 14.383 5.341 ( 3.920 5.039 0.000) 6.384 7.306 ( -6.251 -25.365 0.000) 26.124 7.966 ( 19.817 -24.958 0.000) 31.869 8.662 ( 24.363 -20.166 0.000) 31.626 8.871 ( -22.934 -7.254 0.000) 24.054 9.368 ( -25.254 -23.678 0.000) 34.618 10.397 ( -4.955 -36.711 0.000) 37.043 11.338 ( -7.472 -14.403 0.000) 16.225 11.805 ( -1.491 -24.297 0.000) 24.343 12.677 ( 0.880 5.636 0.000) 5.704 15.145 ( 1.996 10.906 0.000) 11.087 15.475 ( 2.308 12.790 0.000) 12.997 16.043 ( 0.096 9.964 0.000) 9.965 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.822 0.822 0.000) 1.163 2.563 ( 6.765 6.765 0.000) 9.567 2.628 ( 3.523 3.523 0.000) 4.982 2.760 ( 6.097 6.097 0.000) 8.623 2.852 ( 13.500 13.500 0.000) 19.092 2.934 ( 1.810 1.810 0.000) 2.560 3.100 ( 5.559 5.559 0.000) 7.861 3.402 ( 2.658 2.658 0.000) 3.760 3.771 ( 11.333 11.333 0.000) 16.027 4.420 ( -6.436 -6.436 0.000) 9.101 5.289 ( 7.685 7.685 0.000) 10.868 5.306 ( 7.311 7.311 0.000) 10.340 7.076 ( -18.324 -18.324 0.000) 25.914 7.505 ( 2.041 2.041 0.000) 2.886 8.165 ( 6.581 6.581 0.000) 9.307 9.146 ( -11.381 -11.381 0.000) 16.095 9.426 ( -21.039 -21.039 0.000) 29.754 9.982 ( -28.623 -28.623 0.000) 40.479 11.373 ( -16.297 -16.297 0.000) 23.048 11.450 ( -14.282 -14.282 0.000) 20.198 12.722 ( 2.733 2.733 0.000) 3.865 15.234 ( 6.783 6.783 0.000) 9.592 15.577 ( 7.216 7.216 0.000) 10.205 16.142 ( 3.390 3.390 0.000) 4.794 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 0.306 0.921 0.000) 0.971 2.629 ( 0.981 6.854 0.000) 6.924 2.691 ( 2.225 2.618 0.000) 3.436 2.855 ( 2.893 6.151 0.000) 6.798 2.957 ( 0.404 0.691 0.000) 0.800 3.068 ( 7.624 9.683 0.000) 12.324 3.163 ( 0.448 9.847 0.000) 9.858 3.437 ( 0.945 5.354 0.000) 5.436 3.907 ( 2.724 14.670 0.000) 14.921 4.346 ( -1.256 -9.800 0.000) 9.881 5.364 ( 1.876 9.665 0.000) 9.846 5.435 ( 3.564 4.230 0.000) 5.531 6.816 ( -7.261 -22.271 0.000) 23.424 7.678 ( 11.177 -3.889 0.000) 11.834 8.399 ( 13.137 -7.479 0.000) 15.116 8.823 ( -16.910 0.196 0.000) 16.912 9.059 ( -14.831 -7.859 0.000) 16.784 9.635 ( -6.963 -39.642 0.000) 40.249 11.063 ( -9.856 -12.767 0.000) 16.129 11.304 ( -3.511 -25.515 0.000) 25.755 12.755 ( 0.784 2.556 0.000) 2.674 15.326 ( 2.437 7.384 0.000) 7.776 15.669 ( 2.296 7.191 0.000) 7.549 16.180 ( 0.823 4.551 0.000) 4.624 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 0.333 0.333 0.000) 0.471 2.717 ( 1.718 1.718 0.000) 2.429 2.722 ( 1.229 1.229 0.000) 1.738 2.944 ( 2.606 2.606 0.000) 3.685 2.968 ( 0.208 0.208 0.000) 0.295 3.193 ( 3.194 3.194 0.000) 4.517 3.334 ( 5.718 5.718 0.000) 8.087 3.511 ( 2.005 2.005 0.000) 2.836 4.107 ( 4.934 4.934 0.000) 6.978 4.199 ( -4.020 -4.020 0.000) 5.685 5.493 ( 2.668 2.668 0.000) 3.773 5.496 ( 2.414 2.414 0.000) 3.414 6.502 ( -8.671 -8.671 0.000) 12.263 7.772 ( 9.311 9.311 0.000) 13.168 8.321 ( -1.533 -1.533 0.000) 2.168 8.811 ( -4.821 -4.821 0.000) 6.819 8.979 ( -19.432 -19.432 0.000) 27.481 9.021 ( 1.403 1.403 0.000) 1.983 10.869 ( -7.551 -7.551 0.000) 10.678 10.906 ( -10.585 -10.585 0.000) 14.969 12.785 ( 0.701 0.701 0.000) 0.991 15.425 ( 2.597 2.597 0.000) 3.672 15.761 ( 2.285 2.285 0.000) 3.232 16.234 ( 1.241 1.241 0.000) 1.756 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -0.000 0.000 16.971) 16.971 0.378 ( 0.000 0.000 16.971) 16.971 0.629 ( 0.000 0.000 28.175) 28.175 1.589 ( 0.000 0.000 -9.777) 9.777 1.589 ( 0.000 0.000 -9.777) 9.777 1.891 ( -0.000 0.000 4.103) 4.103 1.891 ( -0.000 -0.000 4.103) 4.103 2.592 ( -0.000 0.000 -12.922) 12.922 3.203 ( 0.000 0.000 0.580) 0.580 3.203 ( 0.000 0.000 0.580) 0.580 3.572 ( -0.000 0.000 4.370) 4.370 5.801 ( 0.000 0.000 0.027) 0.027 8.205 ( 0.000 -0.000 1.453) 1.453 8.205 ( -0.000 0.000 1.453) 1.453 8.640 ( 0.000 0.000 -1.759) 1.759 8.640 ( -0.000 0.000 -1.759) 1.759 9.155 ( 0.000 0.000 0.658) 0.658 12.333 ( 0.000 0.000 -0.344) 0.344 13.093 ( 0.000 0.000 0.579) 0.579 13.093 ( -0.000 0.000 0.579) 0.579 13.256 ( 0.000 0.000 -0.345) 0.345 13.256 ( -0.000 0.000 -0.345) 0.345 15.058 ( 0.000 0.000 1.984) 1.984 15.455 ( 0.000 0.000 -0.198) 0.198 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 6.559 0.000 15.022) 16.391 0.674 ( 22.533 0.000 9.382) 24.409 0.982 ( 32.064 0.000 10.236) 33.658 1.616 ( 2.614 0.000 -9.236) 9.598 1.752 ( 11.013 0.000 -9.608) 14.615 1.903 ( 1.238 0.000 3.841) 4.036 1.972 ( 6.446 0.000 -0.218) 6.450 2.386 ( -2.986 0.000 0.749) 3.078 3.196 ( -0.657 0.000 0.529) 0.844 3.273 ( 0.470 0.000 1.088) 1.186 3.610 ( 9.728 0.000 -0.805) 9.761 5.642 ( -12.163 0.000 2.468) 12.411 8.325 ( 12.042 0.000 1.393) 12.123 8.748 ( 8.074 0.000 0.318) 8.080 8.754 ( 11.435 0.000 -1.654) 11.554 9.149 ( 1.403 0.000 0.330) 1.441 9.900 ( 85.005 0.000 -52.267) 99.788 12.289 ( -4.154 0.000 -0.344) 4.168 12.853 ( -22.740 0.000 28.647) 36.575 13.066 ( -2.774 0.000 0.466) 2.813 13.216 ( -4.073 0.000 -0.248) 4.080 13.325 ( 9.300 0.000 0.297) 9.305 14.797 ( -11.976 0.000 -9.809) 15.480 15.395 ( -5.874 0.000 -0.359) 5.885 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 15.860 0.000 4.280) 16.427 1.107 ( 20.311 0.000 5.395) 21.015 1.622 ( 29.558 0.000 -0.705) 29.567 1.683 ( 4.113 0.000 -7.626) 8.664 1.896 ( 5.100 0.000 0.431) 5.118 1.939 ( 2.370 0.000 2.992) 3.817 2.158 ( 12.007 0.000 -6.663) 13.732 2.502 ( 11.629 0.000 4.388) 12.429 3.177 ( -1.258 0.000 0.397) 1.319 3.264 ( 0.453 0.000 1.387) 1.460 3.907 ( 18.839 0.000 -2.821) 19.049 5.378 ( -13.607 0.000 2.392) 13.816 8.660 ( 21.755 0.000 1.224) 21.789 8.755 ( -8.333 0.000 3.859) 9.183 9.074 ( 20.937 0.000 -1.354) 20.981 9.342 ( 17.909 0.000 0.069) 17.909 10.984 ( 34.751 0.000 -26.161) 43.498 12.177 ( -7.863 0.000 3.414) 8.573 12.414 ( -18.692 0.000 22.708) 29.412 12.985 ( -5.513 0.000 0.151) 5.515 13.097 ( -8.135 0.000 0.014) 8.135 13.554 ( 12.796 0.000 5.848) 14.069 14.700 ( -0.626 0.000 -18.693) 18.704 15.234 ( -10.246 0.000 -0.975) 10.292 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 20.332 0.000 -0.040) 20.332 1.435 ( 12.650 0.000 3.103) 13.025 1.780 ( 6.165 0.000 -4.949) 7.905 1.881 ( 2.357 0.000 -3.171) 3.951 1.992 ( 2.873 0.000 1.824) 3.403 2.204 ( 20.529 0.000 0.660) 20.540 2.358 ( 7.208 0.000 -3.985) 8.236 2.764 ( 13.651 0.000 6.165) 14.978 3.148 ( -1.701 0.000 0.236) 1.718 3.346 ( 9.011 0.000 -0.640) 9.034 4.303 ( 20.817 0.000 -2.383) 20.953 5.148 ( -9.262 0.000 1.902) 9.456 8.501 ( -16.243 0.000 4.032) 16.736 9.148 ( 27.295 0.000 0.980) 27.313 9.551 ( 27.243 0.000 -0.898) 27.258 9.737 ( 20.721 0.000 0.677) 20.732 11.459 ( 15.771 0.000 -8.801) 18.060 11.944 ( -14.056 0.000 10.447) 17.513 12.216 ( -2.476 0.000 -0.608) 2.550 12.851 ( -8.223 0.000 -0.319) 8.229 12.899 ( -12.072 0.000 0.371) 12.078 13.797 ( 11.719 0.000 6.514) 13.407 14.697 ( -0.723 0.000 -11.430) 11.453 15.009 ( -12.396 0.000 -1.941) 12.547 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 21.002 0.000 -0.167) 21.002 1.599 ( 4.868 0.000 0.815) 4.935 1.912 ( 1.361 0.000 -0.914) 1.639 1.924 ( 7.963 0.000 -1.910) 8.189 2.046 ( 2.500 0.000 0.970) 2.682 2.428 ( 1.320 0.000 0.682) 1.486 2.512 ( 10.473 0.000 -4.573) 11.427 2.983 ( 7.970 0.000 7.072) 10.655 3.113 ( -1.834 0.000 0.101) 1.837 3.614 ( 16.826 0.000 -3.798) 17.249 4.692 ( 18.339 0.000 -1.629) 18.411 5.034 ( -2.328 0.000 1.560) 2.802 8.159 ( -17.775 0.000 1.489) 17.837 9.694 ( 27.701 0.000 0.723) 27.711 10.115 ( 17.314 0.000 0.385) 17.318 10.116 ( 30.052 0.000 -0.333) 30.054 11.594 ( -3.853 0.000 2.421) 4.550 11.743 ( -2.980 0.000 0.135) 2.984 12.261 ( 6.086 0.000 -3.236) 6.893 12.616 ( -16.160 0.000 0.464) 16.167 12.676 ( -10.187 0.000 -0.619) 10.206 14.000 ( 8.809 0.000 5.834) 10.566 14.655 ( -3.629 0.000 -4.061) 5.446 14.770 ( -11.442 0.000 -3.174) 11.874 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 1.754 0.000 0.066) 1.755 1.869 ( 14.036 0.000 1.635) 14.131 1.953 ( 5.805 0.000 -0.327) 5.815 2.061 ( 5.231 0.000 -0.633) 5.269 2.088 ( 2.088 0.000 0.495) 2.146 2.423 ( -1.162 0.000 2.102) 2.402 2.652 ( 4.125 0.000 -6.043) 7.316 3.068 ( 1.158 0.000 7.015) 7.110 3.080 ( -1.482 0.000 0.024) 1.482 3.928 ( 13.814 0.000 -7.331) 15.638 4.995 ( 11.927 0.000 -0.743) 11.950 5.045 ( 3.009 0.000 2.428) 3.867 7.841 ( -13.890 0.000 -2.667) 14.143 10.193 ( 22.266 0.000 0.541) 22.272 10.398 ( 11.362 0.000 0.330) 11.366 10.705 ( 29.715 0.000 0.293) 29.717 11.450 ( -7.188 0.000 -0.590) 7.212 11.749 ( 0.919 0.000 0.629) 1.114 12.260 ( -20.175 0.000 0.629) 20.185 12.397 ( 6.571 0.000 -1.104) 6.663 12.474 ( -10.038 0.000 -1.147) 10.104 14.136 ( 5.081 0.000 5.496) 7.485 14.553 ( -6.647 0.000 -0.018) 6.647 14.594 ( -5.783 0.000 -4.011) 7.038 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.472 0.000 -0.012) 0.472 1.938 ( 0.591 0.000 0.221) 0.631 2.103 ( 0.607 0.000 0.357) 0.704 2.143 ( 1.934 0.000 -0.372) 1.969 2.200 ( 10.306 0.000 4.786) 11.363 2.391 ( -2.064 0.000 2.051) 2.909 2.685 ( -0.053 0.000 -8.098) 8.098 3.059 ( -0.582 0.000 -0.003) 0.582 3.062 ( -0.803 0.000 6.408) 6.458 4.117 ( 5.026 0.000 -9.800) 11.013 5.090 ( 1.839 0.000 4.001) 4.404 5.167 ( 4.341 0.000 -0.364) 4.356 7.648 ( -5.294 0.000 -5.866) 7.902 10.514 ( 9.218 0.000 0.498) 9.231 10.549 ( 3.982 0.000 0.848) 4.071 11.252 ( 24.699 0.000 1.106) 24.724 11.351 ( -2.644 0.000 -3.445) 4.343 11.763 ( 0.449 0.000 1.712) 1.770 11.841 ( -21.302 0.000 0.234) 21.303 12.317 ( -4.862 0.000 -1.477) 5.082 12.489 ( 2.501 0.000 0.599) 2.572 14.201 ( 1.618 0.000 5.236) 5.480 14.452 ( -2.898 0.000 -1.108) 3.102 14.520 ( -1.981 0.000 -1.577) 2.532 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 5.934 5.934 11.000) 13.836 0.667 ( 11.306 11.306 9.827) 18.768 1.328 ( 24.566 24.566 5.030) 35.104 1.701 ( 5.072 5.072 -8.547) 11.158 1.780 ( 4.615 4.615 -4.926) 8.176 1.990 ( 5.347 5.347 2.829) 8.073 2.027 ( 6.685 6.685 -4.520) 10.478 2.379 ( 2.330 2.330 1.719) 3.716 3.152 ( -4.505 -4.505 1.003) 6.450 3.372 ( 8.317 8.317 0.663) 11.781 3.653 ( 5.926 5.926 -1.525) 8.518 5.549 ( -8.785 -8.785 2.530) 12.679 8.235 ( 1.303 1.303 1.596) 2.438 8.544 ( -4.947 -4.947 -0.506) 7.015 9.110 ( -2.462 -2.462 0.435) 3.509 9.126 ( 20.140 20.140 0.636) 28.489 10.562 ( 43.744 43.744 -39.932) 73.632 12.235 ( -5.244 -5.244 -0.832) 7.462 12.691 ( -15.358 -15.358 33.809) 40.184 12.976 ( -5.767 -5.767 0.391) 8.165 13.115 ( -7.182 -7.182 0.008) 10.157 13.477 ( 11.451 11.451 3.433) 16.554 14.817 ( 1.917 1.917 -19.269) 19.458 15.349 ( -4.436 -4.436 -1.035) 6.358 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 15.302 6.804 2.746) 16.971 1.036 ( 21.811 -2.026 5.966) 22.703 1.721 ( 8.053 10.001 -2.625) 13.106 1.816 ( 9.530 7.594 -3.966) 12.815 1.909 ( 11.405 2.566 1.085) 11.740 2.076 ( 3.446 10.683 1.703) 11.354 2.226 ( 12.947 7.331 -7.402) 16.618 2.524 ( 11.246 3.093 4.247) 12.413 3.075 ( -2.821 -4.832 0.339) 5.605 3.479 ( 3.297 15.884 0.684) 16.237 3.901 ( 18.301 -0.228 -2.173) 18.431 5.337 ( -11.860 -4.289 2.419) 12.842 8.439 ( 17.859 -15.377 1.291) 23.602 8.529 ( 0.909 -16.652 1.715) 16.765 9.030 ( -2.489 -3.100 0.027) 3.975 9.555 ( 21.932 14.478 1.712) 26.335 11.245 ( 26.228 21.217 -20.013) 39.225 12.103 ( -7.772 -7.658 0.001) 10.911 12.373 ( -14.922 -3.308 22.581) 27.268 12.860 ( -6.490 -9.563 0.184) 11.559 12.957 ( -9.151 -11.699 0.653) 14.867 13.721 ( 13.048 13.697 6.454) 19.988 14.852 ( 1.030 10.269 -16.648) 19.587 15.232 ( -7.120 1.072 -3.804) 8.143 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 19.912 5.683 -0.299) 20.709 1.429 ( 16.995 -0.441 3.391) 17.335 1.807 ( 4.074 5.177 -4.395) 7.919 1.899 ( 2.055 1.664 -0.834) 2.773 2.113 ( 3.595 10.898 1.134) 11.532 2.254 ( 14.552 2.184 1.348) 14.776 2.455 ( 9.051 9.906 -5.930) 14.670 2.763 ( 12.123 0.067 5.655) 13.377 3.054 ( 0.592 -4.133 -1.015) 4.297 3.570 ( 7.422 17.491 -0.160) 19.001 4.298 ( 21.095 -0.276 -1.830) 21.176 5.125 ( -8.976 -2.397 1.910) 9.485 8.441 ( -11.063 -7.386 3.751) 13.821 8.876 ( 25.748 -23.318 0.870) 34.748 9.129 ( 13.401 -24.529 -0.762) 27.962 9.966 ( 19.813 7.686 1.055) 21.277 11.615 ( 11.547 12.859 -6.934) 18.622 11.944 ( -8.369 -4.112 3.963) 10.132 12.158 ( -6.033 -1.538 3.488) 7.136 12.718 ( -7.997 -10.545 -0.071) 13.234 12.751 ( -11.909 -13.232 1.092) 17.836 13.971 ( 12.131 15.187 6.180) 20.396 14.832 ( -3.500 5.985 -4.924) 8.504 15.089 ( -7.076 11.976 -7.843) 15.969 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 20.471 4.915 -0.259) 21.054 1.665 ( 7.182 5.794 1.474) 9.344 1.906 ( 4.343 1.205 -2.367) 5.091 1.944 ( 4.579 1.515 -0.430) 4.842 2.174 ( 2.795 12.070 0.840) 12.418 2.449 ( 4.747 0.940 1.662) 5.117 2.593 ( 6.374 8.180 -4.958) 11.495 2.954 ( 6.382 -2.877 4.284) 8.207 3.078 ( 1.442 -1.368 0.321) 2.013 3.785 ( 13.746 15.306 -2.597) 20.736 4.692 ( 18.570 0.187 -1.271) 18.614 5.009 ( -2.682 -2.558 1.565) 4.023 8.157 ( -16.191 -0.602 1.554) 16.276 9.408 ( 27.825 -26.348 0.586) 38.325 9.481 ( 20.699 -38.315 0.188) 43.549 10.318 ( 15.922 -2.060 -0.556) 16.065 11.704 ( -0.455 0.325 -0.833) 1.003 11.785 ( -7.489 6.901 3.452) 10.753 12.126 ( -0.473 -8.636 -3.385) 9.287 12.486 ( -14.499 -11.478 1.237) 18.534 12.581 ( -5.117 -7.125 -0.476) 8.784 14.183 ( 9.341 16.431 5.455) 19.672 14.722 ( -6.984 1.833 0.302) 7.227 14.966 ( -5.530 21.142 -7.313) 23.044 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 2.167 7.666 0.045) 7.967 1.901 ( 9.631 2.840 1.281) 10.122 1.973 ( 9.928 2.753 0.142) 10.304 2.074 ( 6.085 1.585 -1.115) 6.386 2.220 ( 1.815 12.545 -0.003) 12.675 2.483 ( 0.001 5.000 2.494) 5.587 2.699 ( 3.792 5.140 -5.349) 8.331 3.013 ( 0.804 -3.476 1.011) 3.709 3.093 ( -0.514 0.112 3.751) 3.788 4.051 ( 12.038 11.753 -5.653) 17.749 4.995 ( 9.301 -0.550 0.201) 9.319 5.016 ( 5.438 -2.272 1.562) 6.097 7.860 ( -13.229 1.645 -2.330) 13.533 9.882 ( 19.142 -40.517 0.789) 44.818 9.929 ( 24.394 -25.042 0.483) 34.963 10.577 ( 10.289 -16.977 -1.484) 19.907 11.654 ( -4.617 10.333 0.581) 11.333 11.686 ( -1.439 -12.610 0.156) 12.692 12.024 ( -9.731 -16.735 -1.052) 19.387 12.197 ( -14.329 -3.699 1.096) 14.839 12.559 ( 1.971 -0.790 -0.665) 2.225 14.330 ( 5.635 17.361 5.243) 18.991 14.592 ( -5.669 3.974 -0.068) 6.923 14.868 ( -4.375 23.897 -4.146) 24.645 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.528 8.026 -0.056) 8.043 1.945 ( 0.496 0.656 0.123) 0.831 2.154 ( 2.054 2.140 -1.029) 3.140 2.235 ( 5.331 9.538 2.595) 11.231 2.251 ( 5.557 7.719 1.381) 9.611 2.466 ( -1.640 6.788 2.018) 7.269 2.733 ( 0.078 5.074 -6.583) 8.312 3.024 ( 0.851 -2.549 0.325) 2.707 3.061 ( -2.131 -0.708 4.110) 4.683 4.218 ( 4.514 9.901 -7.786) 13.381 5.054 ( 1.685 -3.694 3.780) 5.548 5.172 ( 4.434 0.577 -0.296) 4.481 7.674 ( -5.092 2.478 -5.297) 7.754 10.171 ( 8.676 -32.730 0.612) 33.866 10.301 ( 11.388 -20.366 0.495) 23.339 10.712 ( 3.397 -37.626 -1.070) 37.794 11.588 ( -1.812 0.748 -0.795) 2.115 11.686 ( 1.316 -29.482 0.064) 29.512 11.826 ( -8.023 -10.357 0.680) 13.119 11.971 ( -7.165 13.645 0.428) 15.418 12.601 ( 1.381 -0.256 -0.058) 1.405 14.405 ( 2.151 18.129 5.439) 19.049 14.512 ( -2.359 6.204 -0.864) 6.693 14.806 ( -1.750 24.858 -2.511) 25.045 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 13.972 13.972 0.446) 19.765 1.145 ( 12.921 12.921 5.737) 19.152 1.896 ( 2.282 2.282 -0.488) 3.264 1.936 ( 6.657 6.657 -5.248) 10.778 2.002 ( 9.550 9.550 1.876) 13.635 2.311 ( 10.625 10.625 -0.292) 15.029 2.376 ( 8.884 8.884 -2.056) 12.731 2.650 ( 8.077 8.077 1.632) 11.539 3.020 ( -0.230 -0.230 -2.129) 2.154 3.809 ( 13.408 13.408 0.691) 18.974 3.948 ( 9.478 9.478 -1.362) 13.472 5.215 ( -7.832 -7.832 2.318) 11.317 8.259 ( -8.338 -8.338 1.416) 11.877 8.273 ( -0.977 -0.977 1.597) 2.111 8.935 ( -6.922 -6.922 -0.136) 9.790 9.808 ( 11.171 11.171 3.240) 16.127 11.650 ( 18.233 18.233 -11.657) 28.299 11.896 ( -12.377 -12.377 -1.601) 17.577 12.312 ( -2.940 -2.940 15.489) 16.037 12.678 ( -8.951 -8.951 0.344) 12.663 12.699 ( -13.961 -13.961 0.617) 19.754 14.015 ( 15.560 15.560 6.309) 22.892 14.930 ( -2.048 -2.048 -4.068) 4.994 15.321 ( 6.535 6.535 -12.274) 15.365 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 18.437 12.126 -0.476) 22.072 1.470 ( 18.248 6.000 3.831) 19.587 1.931 ( 1.294 1.676 -0.205) 2.127 1.987 ( 1.729 11.728 -3.125) 12.260 2.243 ( 11.678 0.581 0.297) 11.697 2.415 ( 4.091 15.489 1.995) 16.144 2.628 ( 11.521 6.017 -2.538) 13.243 2.766 ( 5.209 -0.124 2.721) 5.878 3.063 ( 3.196 5.159 -4.443) 7.521 3.959 ( 7.475 21.478 0.029) 22.742 4.309 ( 21.489 2.057 -0.648) 21.597 5.053 ( -7.912 -4.879 1.902) 9.488 8.170 ( -1.438 -18.484 2.634) 18.726 8.426 ( 14.811 -19.225 0.920) 24.285 8.775 ( -7.945 -12.332 -0.673) 14.685 10.000 ( 8.550 -2.632 1.812) 9.127 11.634 ( -12.995 -16.476 -1.628) 21.047 11.940 ( 9.505 11.006 -5.163) 15.432 12.227 ( -7.489 4.623 5.398) 10.324 12.442 ( -10.441 -16.512 2.294) 19.670 12.515 ( -7.393 -10.119 0.335) 12.536 14.309 ( 14.115 18.140 5.179) 23.561 14.849 ( -4.961 -1.395 0.157) 5.156 15.412 ( 2.168 16.342 -10.264) 19.419 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 19.537 10.504 -0.225) 22.183 1.789 ( 12.879 6.976 2.071) 14.792 1.950 ( 0.978 1.728 -0.139) 1.991 2.036 ( 3.907 9.276 -2.436) 10.356 2.412 ( 5.418 5.427 -0.336) 7.676 2.515 ( 5.979 11.387 3.230) 13.260 2.748 ( 3.644 5.147 -2.278) 6.705 2.914 ( 7.000 0.699 0.578) 7.059 3.104 ( 1.010 4.266 -1.917) 4.785 4.143 ( 10.755 20.165 -1.294) 22.890 4.711 ( 18.858 2.135 -0.475) 18.984 4.935 ( -3.616 -4.853 1.594) 6.258 8.097 ( -8.237 -7.483 1.915) 11.293 8.734 ( 7.531 -34.460 -0.786) 35.282 8.815 ( 22.855 -31.227 0.570) 38.702 10.129 ( 4.032 -14.502 -0.563) 15.063 11.383 ( -12.875 -24.987 -1.116) 28.132 11.920 ( -13.451 -4.375 1.403) 14.214 12.061 ( -6.399 -1.508 -2.370) 6.988 12.320 ( -3.040 0.499 3.345) 4.547 12.436 ( -0.195 -7.688 -0.338) 7.698 14.551 ( 10.325 19.408 4.142) 22.370 14.763 ( -3.418 3.261 0.698) 4.775 15.412 ( -1.752 21.442 -6.387) 22.441 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 3.558 11.527 0.223) 12.066 1.949 ( 1.672 2.006 0.234) 2.622 2.086 ( 16.807 8.380 0.633) 18.791 2.149 ( 6.582 6.677 -1.560) 9.505 2.482 ( 2.216 9.573 -1.576) 9.952 2.617 ( 3.944 11.422 3.568) 12.599 2.826 ( 4.073 5.204 -2.453) 7.049 2.979 ( 0.247 2.179 -1.674) 2.759 3.104 ( -1.388 1.903 1.560) 2.826 4.346 ( 9.233 17.489 -2.991) 20.002 4.915 ( 1.154 -6.190 2.165) 6.658 5.024 ( 12.717 2.017 -0.248) 12.879 7.886 ( -11.141 0.209 -1.439) 11.235 9.012 ( 19.400 -46.103 0.381) 50.019 9.315 ( 26.809 -35.129 0.343) 44.192 10.122 ( -5.635 -26.679 -1.612) 27.315 11.113 ( -15.214 -34.894 -0.576) 38.071 11.632 ( -13.160 -14.457 0.608) 19.559 11.894 ( -9.342 -4.035 -0.287) 10.180 12.293 ( -0.489 11.766 2.035) 11.951 12.464 ( 1.898 -8.439 -0.519) 8.666 14.676 ( 1.027 11.257 0.138) 11.305 14.752 ( 3.616 17.256 3.941) 18.066 15.364 ( -2.680 24.176 -3.842) 24.626 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.354 1.974 0.003) 2.006 1.968 ( 0.658 11.652 -0.072) 11.671 2.236 ( 2.376 6.427 -1.611) 7.039 2.375 ( 9.981 8.640 2.474) 13.431 2.506 ( 0.314 10.221 -2.872) 10.622 2.662 ( 0.629 14.993 3.267) 15.357 2.880 ( 0.752 9.117 -2.930) 9.605 2.975 ( 0.722 -1.729 -1.855) 2.637 3.052 ( -3.097 0.763 2.438) 4.015 4.476 ( 3.540 15.655 -4.229) 16.598 4.948 ( 1.364 -7.041 3.156) 7.835 5.195 ( 4.485 1.957 -0.092) 4.894 7.722 ( -4.631 1.446 -3.699) 6.101 9.424 ( 20.337 -41.783 0.296) 46.470 9.788 ( 17.728 -30.493 0.324) 35.274 9.903 ( -15.249 -42.047 -1.031) 44.739 10.808 ( -13.111 -46.185 -0.107) 48.010 11.456 ( -4.507 -15.386 -0.124) 16.033 11.757 ( -3.830 -5.282 0.492) 6.543 12.288 ( -0.081 15.767 1.187) 15.812 12.491 ( 0.681 -10.220 -0.282) 10.246 14.673 ( -0.211 10.532 -1.119) 10.593 14.818 ( 1.898 21.502 4.852) 22.124 15.323 ( -1.189 25.438 -2.708) 25.610 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 16.443 16.443 -0.350) 23.256 1.671 ( 13.860 13.860 3.596) 19.928 1.959 ( 1.185 1.185 -0.178) 1.686 2.207 ( 7.042 7.042 -3.935) 10.708 2.268 ( 5.334 5.334 1.365) 7.665 2.664 ( 6.371 6.371 3.552) 9.686 2.760 ( 0.415 0.415 0.276) 0.648 2.778 ( 12.815 12.815 -0.617) 18.134 3.178 ( 4.540 4.540 -6.425) 9.083 4.368 ( 14.563 14.563 0.531) 20.602 4.410 ( 13.513 13.513 -0.496) 19.116 4.940 ( -6.443 -6.443 1.786) 9.286 7.863 ( -10.354 -10.354 1.749) 14.747 8.197 ( -3.640 -3.640 0.701) 5.195 8.540 ( -13.466 -13.466 -0.581) 19.053 9.926 ( -3.928 -3.928 1.097) 5.662 11.262 ( -19.884 -19.884 -1.308) 28.151 12.016 ( -20.852 -20.852 0.566) 29.495 12.114 ( 4.521 4.521 -4.576) 7.863 12.321 ( -9.268 -9.268 0.584) 13.120 12.380 ( 4.769 4.769 5.762) 8.871 14.644 ( 15.304 15.304 3.673) 21.952 14.830 ( 0.269 0.269 0.905) 0.982 15.656 ( 8.403 8.403 -7.411) 14.005 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 14.327 11.841 0.193) 18.588 1.961 ( 14.182 10.949 2.342) 18.069 1.987 ( 4.702 3.924 -0.239) 6.129 2.255 ( 1.933 11.862 -1.993) 12.182 2.446 ( 8.710 0.931 -0.477) 8.772 2.761 ( 4.743 8.511 2.591) 10.082 2.787 ( 2.835 1.648 -0.256) 3.289 3.031 ( 10.674 11.169 -0.161) 15.450 3.216 ( -0.274 5.688 -4.706) 7.387 4.543 ( 8.707 20.134 -0.431) 21.941 4.785 ( 18.106 5.298 0.026) 18.865 4.824 ( -4.573 -6.257 1.632) 7.921 7.802 ( 3.730 -19.916 1.317) 20.305 8.237 ( -11.762 -17.891 -1.000) 21.434 8.294 ( 8.971 -20.330 0.523) 22.228 9.841 ( -5.904 -13.430 -0.157) 14.671 10.871 ( -20.270 -26.190 -0.730) 33.126 11.587 ( -21.816 -23.774 0.397) 32.269 12.029 ( -11.926 -3.276 -1.398) 12.446 12.233 ( -0.374 -11.873 -0.889) 11.912 12.466 ( 3.704 8.136 3.932) 9.766 14.815 ( 2.664 6.381 -0.333) 6.923 14.945 ( 10.658 15.884 3.697) 19.482 15.753 ( 2.160 13.241 -4.749) 14.232 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 0.586 1.570 0.167) 1.685 2.167 ( 5.732 12.015 0.806) 13.337 2.283 ( 13.321 11.642 -1.004) 17.720 2.333 ( 8.717 11.475 -0.279) 14.413 2.580 ( 4.986 3.009 -0.884) 5.890 2.851 ( 4.492 4.923 -0.086) 6.666 2.862 ( 4.028 4.329 0.939) 5.987 3.149 ( 0.564 12.789 -1.894) 12.941 3.200 ( -0.321 8.587 -0.481) 8.607 4.698 ( 6.181 16.022 -1.054) 17.206 4.776 ( 0.395 -6.118 1.734) 6.371 5.088 ( 12.274 4.506 0.074) 13.075 7.827 ( -8.355 -7.186 -0.510) 11.032 8.158 ( 14.095 -39.593 -0.201) 42.027 8.657 ( 24.417 -29.804 0.330) 38.530 9.635 ( -16.503 -21.006 -0.854) 26.727 10.453 ( -23.060 -31.736 -0.057) 39.230 11.217 ( -14.709 -26.668 0.341) 30.457 11.774 ( -12.571 -8.242 -0.481) 15.040 12.224 ( -0.655 -15.795 -0.686) 15.823 12.522 ( 2.016 9.955 2.566) 10.476 14.862 ( 2.346 9.740 -1.024) 10.071 15.120 ( 6.774 17.469 3.475) 19.056 15.764 ( -0.522 16.412 -3.023) 16.696 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 0.226 1.502 0.116) 1.523 2.220 ( 0.931 12.866 -0.086) 12.900 2.400 ( 2.668 10.002 -1.202) 10.422 2.575 ( 9.297 11.437 0.128) 14.739 2.641 ( 1.135 5.295 -1.299) 5.569 2.907 ( 0.863 6.225 2.530) 6.775 2.933 ( 2.710 -0.639 -2.463) 3.718 3.120 ( -1.592 10.835 -1.610) 11.069 3.178 ( -1.700 16.361 0.920) 16.475 4.756 ( 1.044 -1.743 0.733) 2.160 4.828 ( 2.506 8.955 -0.078) 9.299 5.252 ( 4.303 3.921 0.098) 5.823 7.665 ( -5.079 -9.623 -1.438) 10.976 8.603 ( 27.349 -40.088 -0.523) 48.531 9.170 ( 18.275 -30.375 -0.029) 35.449 9.197 ( -20.688 -27.680 -0.481) 34.560 9.979 ( -22.820 -37.253 0.613) 43.691 11.035 ( -4.242 -27.273 0.322) 27.603 11.590 ( -5.213 -11.484 -0.235) 12.614 12.213 ( -0.336 -17.991 -0.561) 18.003 12.547 ( 0.626 10.577 1.873) 10.759 14.898 ( 1.043 11.976 -1.373) 12.099 15.207 ( 2.197 17.683 3.400) 18.141 15.751 ( -0.498 17.948 -2.212) 18.091 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 1.065 1.065 0.238) 1.524 2.198 ( 12.425 12.425 2.581) 17.761 2.249 ( 16.287 16.287 -0.294) 23.035 2.465 ( 4.910 4.910 0.738) 6.983 2.478 ( 6.850 6.850 -3.340) 10.247 2.812 ( 2.555 2.555 -1.903) 4.084 2.901 ( 5.629 5.629 3.044) 8.522 3.287 ( 12.945 12.945 0.063) 18.308 3.292 ( 1.992 1.992 -3.941) 4.844 4.691 ( -6.369 -6.369 1.527) 9.136 4.901 ( 12.180 12.180 0.363) 17.229 4.924 ( 11.867 11.867 -0.334) 16.786 7.513 ( -6.920 -6.920 -0.150) 9.788 7.900 ( -18.216 -18.216 -0.311) 25.763 8.067 ( -1.583 -1.583 0.460) 2.285 9.616 ( -10.688 -10.688 0.546) 15.125 10.374 ( -24.808 -24.808 -0.152) 35.084 11.080 ( -26.715 -26.715 -0.073) 37.781 11.939 ( -10.762 -10.762 0.354) 15.224 11.946 ( -11.753 -11.753 -2.079) 16.751 12.599 ( 5.243 5.243 3.293) 8.113 14.937 ( 6.352 6.352 -0.968) 9.035 15.226 ( 12.055 12.055 2.841) 17.284 15.937 ( 5.962 5.962 -3.210) 9.022 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 0.668 1.321 0.336) 1.518 2.395 ( 6.263 10.899 1.075) 12.617 2.509 ( 5.818 9.907 -0.490) 11.499 2.581 ( 13.844 13.826 0.369) 19.569 2.636 ( 6.681 3.777 -1.470) 7.814 2.876 ( 3.703 1.872 -1.777) 4.514 2.994 ( 3.440 6.474 1.909) 7.576 3.304 ( -0.353 5.288 -2.325) 5.787 3.489 ( 7.009 16.256 0.028) 17.703 4.592 ( -3.195 -9.114 1.347) 9.751 5.042 ( 5.817 15.531 -0.152) 16.585 5.193 ( 11.237 5.825 0.127) 12.657 7.504 ( -6.768 -26.176 -0.392) 27.040 7.619 ( 3.221 -12.883 -0.640) 13.295 8.227 ( 17.104 -12.858 0.472) 21.403 9.342 ( -19.460 -9.619 0.804) 21.722 9.889 ( -25.339 -25.899 0.420) 36.235 10.620 ( -18.046 -33.432 0.107) 37.991 11.586 ( -17.454 -10.496 -0.844) 20.384 11.851 ( -4.013 -21.783 -0.706) 22.161 12.674 ( 2.569 5.735 2.708) 6.843 15.052 ( 5.060 9.263 -1.523) 10.664 15.410 ( 6.887 12.091 2.239) 14.094 16.007 ( 1.813 8.833 -2.101) 9.259 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 0.254 1.468 0.360) 1.532 2.453 ( 1.006 10.615 -0.160) 10.663 2.598 ( 2.690 8.691 0.535) 9.114 2.718 ( 2.243 5.066 -1.898) 5.857 2.834 ( 9.128 13.408 0.210) 16.221 2.936 ( 1.847 0.915 -1.103) 2.338 3.016 ( -1.181 6.655 1.543) 6.933 3.293 ( -0.440 7.589 -1.335) 7.718 3.560 ( 1.052 19.323 -0.140) 19.352 4.565 ( -0.170 -11.328 1.175) 11.390 5.124 ( 2.272 14.664 -0.242) 14.841 5.343 ( 3.925 5.053 0.166) 6.400 7.309 ( -6.142 -24.753 0.268) 25.505 7.944 ( 19.220 -25.714 -1.800) 32.154 8.664 ( 23.750 -20.190 0.142) 31.172 8.880 ( -22.642 -6.155 0.662) 23.473 9.382 ( -24.577 -23.357 1.134) 33.924 10.407 ( -4.644 -36.381 0.835) 36.686 11.328 ( -7.453 -14.664 -0.784) 16.468 11.795 ( -1.519 -24.396 -0.778) 24.456 12.706 ( 0.751 5.856 2.353) 6.355 15.122 ( 1.918 10.583 -1.859) 10.915 15.498 ( 2.191 12.008 1.961) 12.363 16.025 ( 0.279 10.340 -1.530) 10.456 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 0.913 0.913 0.527) 1.395 2.569 ( 6.075 6.075 0.436) 8.602 2.624 ( 3.549 3.549 -0.306) 5.029 2.759 ( 7.295 7.295 -0.019) 10.317 2.860 ( 13.720 13.720 0.637) 19.413 2.923 ( 2.608 2.608 -0.885) 3.794 3.115 ( 5.290 5.290 1.321) 7.597 3.381 ( 2.799 2.799 -1.830) 4.361 3.762 ( 10.855 10.855 -0.726) 15.368 4.429 ( -6.962 -6.962 0.690) 9.870 5.292 ( 7.676 7.676 0.239) 10.858 5.306 ( 7.448 7.448 0.056) 10.533 7.080 ( -17.860 -17.860 0.321) 25.260 7.481 ( 1.303 1.303 -1.895) 2.643 8.171 ( 6.423 6.423 0.457) 9.096 9.176 ( -10.794 -10.794 2.461) 15.462 9.436 ( -20.703 -20.703 0.887) 29.292 9.983 ( -28.248 -28.248 0.142) 39.948 11.355 ( -16.184 -16.184 -1.468) 22.935 11.445 ( -14.517 -14.517 -0.376) 20.533 12.754 ( 2.676 2.676 2.686) 4.641 15.209 ( 6.538 6.538 -2.043) 9.470 15.593 ( 6.757 6.757 1.328) 9.648 16.126 ( 3.749 3.749 -1.357) 5.473 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 0.331 1.062 0.620) 1.273 2.625 ( 0.923 6.803 -0.282) 6.871 2.691 ( 2.211 2.126 -0.075) 3.068 2.861 ( 2.754 7.783 0.614) 8.279 2.963 ( 1.184 1.652 0.606) 2.120 3.085 ( 8.317 10.887 1.273) 13.759 3.172 ( -0.059 9.204 0.882) 9.247 3.417 ( 0.927 5.094 -1.758) 5.468 3.891 ( 2.525 13.928 -1.325) 14.217 4.344 ( -1.652 -10.772 -0.151) 10.899 5.367 ( 1.923 9.819 0.236) 10.008 5.437 ( 3.582 4.301 0.223) 5.602 6.826 ( -7.116 -22.090 0.821) 23.223 7.642 ( 10.633 -4.548 -2.887) 11.920 8.396 ( 12.399 -7.866 -0.234) 14.686 8.853 ( -16.927 1.222 2.507) 17.155 9.081 ( -14.046 -7.453 1.747) 15.996 9.653 ( -6.236 -39.134 1.459) 39.654 11.050 ( -9.787 -12.871 -1.093) 16.207 11.293 ( -3.623 -25.571 -0.904) 25.842 12.786 ( 0.751 2.656 2.621) 3.806 15.298 ( 2.347 7.121 -2.364) 7.862 15.679 ( 2.130 6.657 0.849) 7.041 16.169 ( 0.954 4.827 -0.948) 5.011 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 0.385 0.385 0.774) 0.947 2.713 ( 1.735 1.735 -0.308) 2.473 2.718 ( 1.241 1.241 -0.286) 1.778 2.969 ( 2.845 2.845 2.131) 4.552 2.989 ( 0.797 0.797 1.824) 2.144 3.220 ( 3.247 3.247 2.403) 5.183 3.346 ( 6.270 6.270 0.947) 8.918 3.487 ( 1.921 1.921 -2.131) 3.453 4.080 ( 4.602 4.602 -2.295) 6.900 4.178 ( -4.830 -4.830 -1.757) 7.053 5.497 ( 2.723 2.723 0.359) 3.868 5.500 ( 2.462 2.462 0.367) 3.501 6.514 ( -8.626 -8.626 0.995) 12.240 7.721 ( 8.311 8.311 -4.190) 12.478 8.312 ( -1.763 -1.763 -0.803) 2.619 8.856 ( -4.644 -4.644 3.718) 7.546 8.999 ( -14.762 -14.762 2.273) 21.000 9.061 ( -1.836 -1.836 2.671) 3.725 10.855 ( -7.485 -7.485 -1.191) 10.653 10.894 ( -10.719 -10.719 -1.010) 15.192 12.818 ( 0.725 0.725 2.725) 2.912 15.393 ( 2.498 2.498 -2.676) 4.431 15.764 ( 2.096 2.096 0.252) 2.974 16.227 ( 1.342 1.342 -0.627) 1.999 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 9.363) 9.363 0.674 ( -0.000 -0.000 9.363) 9.363 1.118 ( 0.000 0.000 15.369) 15.369 1.395 ( 0.000 0.000 -6.905) 6.905 1.395 ( 0.000 -0.000 -6.905) 6.905 1.947 ( 0.000 0.000 1.280) 1.280 1.947 ( 0.000 0.000 1.280) 1.280 2.307 ( -0.000 0.000 -10.700) 10.700 3.214 ( 0.000 0.000 0.353) 0.353 3.214 ( -0.000 0.000 0.353) 0.353 3.646 ( 0.000 0.000 2.030) 2.030 5.801 ( -0.000 0.000 0.016) 0.016 8.236 ( 0.000 0.000 1.076) 1.076 8.236 ( -0.000 0.000 1.076) 1.076 8.603 ( 0.000 0.000 -1.265) 1.265 8.603 ( -0.000 -0.000 -1.265) 1.265 9.168 ( 0.000 0.000 0.408) 0.408 12.326 ( 0.000 0.000 -0.214) 0.214 13.105 ( 0.000 0.000 0.392) 0.392 13.105 ( 0.000 0.000 0.392) 0.392 13.249 ( 0.000 0.000 -0.248) 0.248 13.249 ( -0.000 0.000 -0.248) 0.248 15.098 ( 0.000 0.000 1.313) 1.313 15.450 ( -0.000 0.000 -0.212) 0.212 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -1.180 0.000 14.893) 14.940 0.877 ( 17.568 0.000 7.576) 19.132 1.084 ( 16.464 0.000 -3.928) 16.926 1.429 ( 3.337 0.000 -6.852) 7.621 1.611 ( 16.644 0.000 -1.836) 16.745 1.956 ( 0.889 0.000 1.208) 1.499 2.054 ( 1.874 0.000 6.994) 7.241 2.264 ( 6.695 0.000 -9.746) 11.824 3.207 ( -0.755 0.000 0.322) 0.821 3.287 ( 3.438 0.000 0.299) 3.450 3.615 ( 3.320 0.000 0.605) 3.375 5.677 ( -11.288 0.000 0.806) 11.316 8.354 ( 11.901 0.000 1.023) 11.944 8.719 ( 11.667 0.000 -1.183) 11.726 8.753 ( 12.216 0.000 0.129) 12.217 9.157 ( 0.505 0.000 0.289) 0.582 9.308 ( 79.935 0.000 -10.810) 80.663 12.279 ( -4.281 0.000 -0.350) 4.295 13.076 ( -3.014 0.000 0.309) 3.030 13.155 ( -9.056 0.000 4.965) 10.328 13.211 ( -3.865 0.000 -0.175) 3.869 13.335 ( 19.377 0.000 0.468) 19.383 14.686 ( -32.258 0.000 -1.793) 32.308 15.390 ( -6.039 0.000 -0.126) 6.040 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 6.488 0.000 3.999) 7.622 1.247 ( 18.306 0.000 6.605) 19.461 1.515 ( 5.373 0.000 -7.156) 8.949 1.543 ( 21.849 0.000 -4.341) 22.276 1.952 ( 15.998 0.000 2.926) 16.264 1.981 ( 1.679 0.000 0.991) 1.950 2.074 ( 6.286 0.000 -1.594) 6.485 2.544 ( 16.691 0.000 0.269) 16.693 3.185 ( -1.413 0.000 0.242) 1.434 3.291 ( -0.635 0.000 0.847) 1.059 3.854 ( 18.402 0.000 -1.564) 18.468 5.420 ( -13.650 0.000 1.173) 13.700 8.686 ( 21.500 0.000 0.874) 21.518 8.830 ( -6.802 0.000 2.329) 7.189 9.046 ( 21.364 0.000 -0.954) 21.385 9.344 ( 18.945 0.000 0.045) 18.945 10.616 ( 50.192 0.000 -8.615) 50.926 12.180 ( -5.253 0.000 -0.443) 5.272 12.772 ( -28.500 0.000 8.556) 29.757 12.988 ( -5.922 0.000 0.093) 5.923 13.097 ( -7.804 0.000 0.008) 7.804 13.762 ( 18.771 0.000 12.786) 22.712 14.270 ( -4.839 0.000 -18.702) 19.318 15.222 ( -10.769 0.000 -0.236) 10.771 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 18.344 0.000 0.047) 18.344 1.521 ( 8.125 0.000 4.594) 9.334 1.666 ( 11.123 0.000 -5.289) 12.316 1.814 ( 6.889 0.000 -2.224) 7.239 2.019 ( 2.135 0.000 0.681) 2.241 2.221 ( 12.960 0.000 0.744) 12.982 2.300 ( 11.803 0.000 -1.476) 11.895 2.863 ( 15.396 0.000 2.665) 15.625 3.153 ( -1.857 0.000 0.145) 1.863 3.335 ( 6.182 0.000 -0.269) 6.188 4.256 ( 21.503 0.000 -1.475) 21.553 5.183 ( -9.795 0.000 1.042) 9.850 8.579 ( -17.413 0.000 2.453) 17.585 9.168 ( 26.991 0.000 0.669) 27.000 9.532 ( 27.804 0.000 -0.618) 27.811 9.750 ( 20.660 0.000 0.402) 20.664 11.335 ( 25.605 0.000 -2.913) 25.770 12.090 ( -6.068 0.000 2.968) 6.755 12.215 ( -22.240 0.000 0.669) 22.250 12.846 ( -8.596 0.000 -0.148) 8.597 12.905 ( -11.852 0.000 0.180) 11.854 13.998 ( 8.534 0.000 11.660) 14.450 14.387 ( 9.538 0.000 -15.296) 18.026 14.985 ( -13.032 0.000 -0.468) 13.041 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 22.031 0.000 -0.186) 22.032 1.616 ( 3.051 0.000 0.596) 3.108 1.889 ( 10.275 0.000 -1.073) 10.331 1.895 ( 2.487 0.000 -0.510) 2.539 2.061 ( 2.027 0.000 0.400) 2.066 2.401 ( 5.223 0.000 -1.791) 5.522 2.482 ( 7.013 0.000 0.509) 7.032 3.109 ( 8.706 0.000 3.775) 9.489 3.115 ( -1.943 0.000 0.062) 1.944 3.533 ( 12.805 0.000 -2.826) 13.113 4.660 ( 19.186 0.000 -0.963) 19.210 5.063 ( -2.143 0.000 0.891) 2.321 8.188 ( -21.522 0.000 0.882) 21.540 9.708 ( 27.441 0.000 0.469) 27.445 10.109 ( 30.678 0.000 -0.229) 30.679 10.120 ( 16.873 0.000 0.111) 16.873 11.651 ( 5.534 0.000 2.080) 5.912 11.747 ( -15.165 0.000 0.233) 15.167 12.190 ( 7.950 0.000 -2.573) 8.356 12.629 ( -15.837 0.000 0.646) 15.851 12.660 ( -10.782 0.000 -0.741) 10.808 14.159 ( 7.812 0.000 7.763) 11.013 14.501 ( 1.644 0.000 -8.207) 8.370 14.737 ( -11.625 0.000 -0.426) 11.632 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 1.514 0.000 0.041) 1.515 1.906 ( 14.915 0.000 1.653) 15.007 1.938 ( 7.401 0.000 -1.075) 7.479 2.051 ( 6.165 0.000 -0.263) 6.171 2.095 ( 1.456 0.000 0.177) 1.466 2.459 ( 1.380 0.000 0.611) 1.510 2.569 ( 1.740 0.000 -1.321) 2.184 3.080 ( -1.530 0.000 0.015) 1.530 3.191 ( 0.163 0.000 3.713) 3.717 3.775 ( 10.780 0.000 -5.212) 11.974 4.981 ( 13.137 0.000 -0.429) 13.144 5.088 ( 3.714 0.000 1.243) 3.917 7.788 ( -18.006 0.000 -1.671) 18.084 10.203 ( 22.147 0.000 0.340) 22.149 10.402 ( 11.722 0.000 0.037) 11.722 10.711 ( 30.379 0.000 0.173) 30.379 11.442 ( -11.377 0.000 -0.100) 11.377 11.761 ( 2.573 0.000 0.361) 2.598 12.274 ( -20.275 0.000 0.537) 20.282 12.374 ( 8.987 0.000 -0.750) 9.019 12.449 ( -10.417 0.000 -0.856) 10.452 14.285 ( 4.495 0.000 7.718) 8.931 14.475 ( -2.802 0.000 -6.790) 7.345 14.552 ( -7.217 0.000 -0.023) 7.217 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 0.467 0.000 -0.007) 0.467 1.943 ( 0.424 0.000 0.120) 0.441 2.112 ( 0.584 0.000 0.414) 0.716 2.134 ( 1.985 0.000 -0.423) 2.030 2.282 ( 15.250 0.000 2.212) 15.409 2.461 ( -2.186 0.000 3.617) 4.226 2.546 ( -3.361 0.000 -4.482) 5.602 3.059 ( -0.592 0.000 -0.001) 0.592 3.160 ( -1.777 0.000 2.584) 3.136 3.924 ( 3.984 0.000 -6.216) 7.384 5.156 ( 3.681 0.000 1.173) 3.863 5.162 ( 3.411 0.000 0.391) 3.433 7.534 ( -7.076 0.000 -3.549) 7.916 10.524 ( 9.225 0.000 0.313) 9.230 10.566 ( 4.594 0.000 0.491) 4.621 11.274 ( 25.978 0.000 0.679) 25.987 11.286 ( -4.337 0.000 -1.996) 4.775 11.796 ( 0.992 0.000 1.000) 1.409 11.847 ( -22.381 0.000 0.238) 22.382 12.287 ( -5.045 0.000 -1.007) 5.145 12.500 ( 3.389 0.000 0.290) 3.402 14.330 ( 0.964 0.000 6.125) 6.200 14.429 ( -3.000 0.000 -0.797) 3.104 14.462 ( -0.768 0.000 -3.777) 3.854 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -3.451 -3.451 7.760) 9.167 0.874 ( 8.787 8.787 7.416) 14.471 1.370 ( 21.516 21.516 -1.573) 30.468 1.524 ( 6.097 6.097 -6.383) 10.728 1.691 ( 9.781 9.781 -1.475) 13.911 2.029 ( 4.394 4.394 0.897) 6.279 2.045 ( -0.305 -0.305 3.783) 3.807 2.327 ( 8.836 8.836 -4.517) 13.287 3.166 ( -4.123 -4.123 0.298) 5.839 3.385 ( 8.374 8.374 0.401) 11.849 3.634 ( 3.908 3.908 -0.266) 5.533 5.589 ( -8.452 -8.452 1.034) 11.997 8.269 ( 1.406 1.406 1.204) 2.324 8.530 ( -3.902 -3.902 -0.607) 5.552 9.120 ( -2.651 -2.651 0.355) 3.766 9.138 ( 22.029 22.029 0.388) 31.156 10.045 ( 53.703 53.703 -11.017) 76.742 12.218 ( -5.681 -5.681 -0.529) 8.052 12.984 ( -5.897 -5.897 0.257) 8.344 13.099 ( -10.338 -10.338 7.289) 16.337 13.115 ( -6.861 -6.861 -0.006) 9.703 13.599 ( 21.083 21.083 6.149) 30.443 14.479 ( -14.462 -14.462 -10.026) 22.777 15.338 ( -5.224 -5.224 -0.201) 7.391 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 9.218 3.454 2.156) 10.077 1.172 ( 18.656 -1.338 5.294) 19.438 1.612 ( 3.999 9.844 -5.162) 11.813 1.750 ( 13.211 12.405 -2.021) 18.235 1.958 ( 15.338 1.392 2.166) 15.552 2.101 ( 3.529 9.796 0.604) 10.430 2.115 ( 9.730 6.031 -2.738) 11.771 2.576 ( 14.517 3.366 0.947) 14.932 3.081 ( -3.964 -5.910 0.176) 7.118 3.493 ( 2.965 15.421 0.420) 15.709 3.860 ( 18.194 0.782 -1.228) 18.252 5.379 ( -11.992 -4.221 1.216) 12.772 8.467 ( 17.350 -14.903 1.012) 22.894 8.557 ( 4.340 -17.911 0.696) 18.443 9.032 ( -3.886 -2.842 0.129) 4.816 9.589 ( 22.224 16.904 1.053) 27.942 10.963 ( 37.554 27.713 -6.693) 47.149 12.086 ( -7.169 -9.053 -0.725) 11.571 12.712 ( -25.257 -5.979 8.066) 27.179 12.864 ( -6.743 -9.337 0.103) 11.517 12.975 ( -8.754 -11.466 0.774) 14.446 13.963 ( 12.599 14.293 16.858) 25.440 14.400 ( 8.481 14.053 -23.256) 28.465 15.192 ( -9.381 -2.882 -0.655) 9.836 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 18.682 5.311 -0.152) 19.423 1.522 ( 15.532 -0.915 4.888) 16.309 1.691 ( 4.721 7.127 -5.618) 10.229 1.885 ( 3.426 3.689 -0.364) 5.048 2.143 ( 3.257 11.105 1.182) 11.634 2.282 ( 13.537 1.731 1.190) 13.699 2.352 ( 11.103 9.500 -3.419) 15.007 2.857 ( 13.570 -0.667 2.729) 13.857 3.029 ( -1.042 -6.722 -1.022) 6.879 3.569 ( 5.913 17.718 0.001) 18.679 4.262 ( 21.589 0.791 -1.108) 21.632 5.160 ( -9.503 -2.372 1.056) 9.852 8.515 ( -11.429 -7.944 2.336) 14.114 8.895 ( 25.310 -23.237 0.654) 34.365 9.112 ( 13.978 -24.900 -0.639) 28.563 9.987 ( 18.375 8.826 0.659) 20.396 11.516 ( 19.160 14.840 -2.361) 24.350 11.970 ( -3.474 -12.097 -0.060) 12.586 12.240 ( -20.876 3.166 2.721) 21.289 12.718 ( -8.071 -10.021 0.024) 12.867 12.771 ( -11.985 -12.340 0.625) 17.214 14.150 ( 8.903 13.168 9.208) 18.370 14.628 ( 10.259 19.769 -11.413) 25.026 14.985 ( -11.367 1.085 -1.740) 11.550 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 21.268 4.890 -0.202) 21.824 1.702 ( 4.158 7.760 1.627) 8.953 1.848 ( 9.318 -0.222 -2.336) 9.609 1.939 ( 3.123 1.644 -0.084) 3.530 2.193 ( 2.048 12.378 0.703) 12.566 2.482 ( 6.063 1.794 1.188) 6.434 2.511 ( 6.419 8.422 -2.387) 10.855 3.005 ( 0.706 -6.801 0.676) 6.871 3.098 ( 7.537 -1.865 1.141) 7.848 3.735 ( 10.546 17.101 -1.555) 20.151 4.668 ( 19.207 0.861 -0.738) 19.241 5.038 ( -2.554 -2.548 0.892) 3.716 8.188 ( -19.721 -0.421 0.929) 19.747 9.420 ( 27.590 -26.461 0.401) 38.230 9.484 ( 21.690 -38.751 0.046) 44.408 10.307 ( 14.391 -2.303 -0.362) 14.579 11.692 ( 1.059 -2.894 -0.316) 3.098 11.868 ( -11.922 9.836 3.706) 15.894 12.043 ( 2.677 -8.514 -3.693) 9.658 12.509 ( -14.556 -10.562 0.681) 17.998 12.571 ( -5.742 -6.819 -0.331) 8.921 14.325 ( 8.585 14.938 6.340) 18.358 14.725 ( -3.739 5.564 -0.366) 6.714 14.791 ( -4.343 18.768 -6.915) 20.467 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 1.835 7.742 0.076) 7.957 1.927 ( 4.122 1.242 0.926) 4.403 1.969 ( 17.643 4.153 -0.470) 18.131 2.052 ( 6.281 0.812 -0.662) 6.368 2.224 ( 1.160 12.116 0.284) 12.175 2.544 ( 1.382 6.345 2.808) 7.075 2.608 ( 2.785 5.368 -3.117) 6.804 3.005 ( -0.343 -5.591 -0.699) 5.645 3.173 ( 0.033 -1.923 2.440) 3.107 3.940 ( 9.391 14.966 -3.486) 18.010 4.988 ( 13.087 0.809 -0.303) 13.116 5.054 ( 3.298 -3.484 1.169) 4.938 7.813 ( -17.062 2.301 -1.466) 17.279 9.898 ( 19.353 -40.616 0.475) 44.993 9.939 ( 24.359 -25.175 0.281) 35.032 10.548 ( 10.050 -17.843 -0.949) 20.500 11.671 ( -6.449 9.072 0.786) 11.158 11.686 ( -1.528 -12.468 -0.220) 12.563 12.006 ( -7.551 -15.194 -0.502) 16.974 12.216 ( -14.728 -2.832 0.511) 15.006 12.546 ( 2.499 -0.475 -0.448) 2.583 14.466 ( 5.198 15.646 6.488) 17.717 14.582 ( -6.072 4.649 -1.267) 7.751 14.763 ( -1.868 24.208 -4.575) 24.707 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.503 7.965 -0.028) 7.981 1.947 ( 0.369 0.522 0.076) 0.644 2.135 ( 2.123 1.223 -0.543) 2.510 2.233 ( 0.810 10.563 -0.415) 10.602 2.325 ( 14.351 4.712 2.393) 15.293 2.529 ( -4.168 5.768 3.484) 7.923 2.621 ( -0.546 8.194 -3.865) 9.076 2.999 ( -0.154 -4.811 -1.263) 4.977 3.140 ( -1.927 -2.044 2.142) 3.533 4.072 ( 3.581 13.743 -4.452) 14.883 5.118 ( 2.295 -4.081 1.717) 4.987 5.166 ( 4.638 0.746 -0.195) 4.701 7.571 ( -6.743 3.582 -3.212) 8.284 10.183 ( 8.322 -33.039 0.383) 34.073 10.310 ( 11.416 -20.450 0.285) 23.423 10.689 ( 3.963 -37.499 -0.798) 37.716 11.584 ( -1.926 2.607 0.217) 3.249 11.678 ( -0.045 -34.817 -0.567) 34.822 11.841 ( -6.301 -6.742 0.508) 9.242 11.979 ( -7.739 14.414 0.216) 16.362 12.599 ( 1.789 -0.440 -0.063) 1.843 14.484 ( -1.487 6.819 -0.185) 6.981 14.553 ( 1.115 16.813 5.907) 17.856 14.728 ( -1.122 24.689 -4.467) 25.115 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 12.263 12.263 0.220) 17.344 1.277 ( 11.428 11.428 5.047) 16.931 1.812 ( 7.925 7.925 -4.809) 12.196 1.890 ( 3.077 3.077 -0.049) 4.352 2.040 ( 8.265 8.265 1.283) 11.758 2.306 ( 9.783 9.783 -0.141) 13.835 2.330 ( 14.047 14.047 -1.595) 19.929 2.682 ( 7.400 7.400 1.030) 10.515 2.981 ( -3.982 -3.982 -1.152) 5.748 3.823 ( 13.367 13.367 0.421) 18.908 3.921 ( 10.174 10.174 -0.835) 14.412 5.257 ( -8.011 -8.011 1.236) 11.397 8.286 ( -7.998 -7.998 0.851) 11.342 8.305 ( -0.802 -0.802 0.987) 1.504 8.933 ( -7.300 -7.300 -0.045) 10.324 9.870 ( 11.244 11.244 1.953) 16.020 11.484 ( 23.353 23.353 -4.003) 33.267 11.864 ( -12.568 -12.568 -1.003) 17.802 12.552 ( -10.147 -10.147 6.205) 15.634 12.686 ( -8.774 -8.774 0.250) 12.411 12.711 ( -13.848 -13.848 0.335) 19.587 14.211 ( 11.836 11.836 10.700) 19.867 14.733 ( 15.227 15.227 -12.750) 25.025 15.131 ( -2.137 -2.137 -3.738) 4.807 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 18.226 12.126 -0.280) 21.893 1.562 ( 16.164 6.116 3.739) 17.682 1.900 ( 2.484 12.184 -3.507) 12.920 1.932 ( 1.715 1.750 -0.143) 2.455 2.258 ( 11.483 0.415 0.643) 11.509 2.454 ( 6.090 15.947 1.324) 17.121 2.582 ( 9.789 11.085 -1.465) 14.861 2.835 ( 6.944 -1.636 3.773) 8.071 2.952 ( 2.165 -0.357 -5.231) 5.673 3.960 ( 6.721 21.594 0.050) 22.616 4.297 ( 21.680 3.120 -0.368) 21.907 5.089 ( -8.352 -4.908 1.071) 9.746 8.220 ( -0.130 -19.894 1.541) 19.954 8.448 ( 14.149 -19.213 0.812) 23.875 8.759 ( -9.026 -11.970 -0.577) 15.003 10.035 ( 6.128 -2.585 1.127) 6.746 11.602 ( -12.371 -15.931 -0.986) 20.194 11.863 ( 13.442 10.728 -1.938) 17.307 12.303 ( -15.506 -0.465 1.698) 15.606 12.492 ( -7.865 -12.493 1.723) 14.863 12.522 ( -7.666 -9.816 0.203) 12.456 14.444 ( 11.920 15.940 5.868) 20.751 14.850 ( -2.359 0.987 -0.189) 2.564 15.181 ( 6.073 18.306 -8.644) 21.136 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 20.120 10.648 -0.151) 22.764 1.848 ( 11.248 6.595 3.155) 13.415 1.940 ( 1.772 7.131 -1.421) 7.484 1.975 ( 3.930 4.924 -2.209) 6.676 2.422 ( 4.881 4.921 0.736) 6.970 2.574 ( 6.464 12.955 1.936) 14.607 2.701 ( 3.760 7.516 -1.701) 8.575 2.922 ( 2.374 0.050 0.111) 2.378 3.063 ( 6.508 -1.037 -1.426) 6.743 4.119 ( 9.162 21.211 -0.664) 23.114 4.702 ( 19.059 2.892 -0.266) 19.279 4.965 ( -3.615 -4.820 0.902) 6.092 8.135 ( -11.334 -6.941 1.188) 13.344 8.721 ( 8.473 -35.632 -0.340) 36.627 8.823 ( 23.036 -31.360 0.174) 38.912 10.118 ( 2.078 -14.298 -0.349) 14.453 11.361 ( -12.348 -24.903 -0.673) 27.805 11.957 ( -14.137 -6.698 1.887) 15.757 12.012 ( -4.271 -0.766 -2.152) 4.843 12.382 ( -3.717 2.471 2.033) 4.905 12.426 ( -1.153 -7.536 -0.549) 7.643 14.661 ( 9.300 17.336 4.956) 20.288 14.768 ( -3.818 3.333 -0.520) 5.094 15.267 ( 2.140 23.600 -5.351) 24.294 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 2.718 12.040 0.278) 12.346 1.954 ( 0.994 1.600 0.151) 1.890 2.095 ( 16.484 7.695 0.377) 18.196 2.114 ( 8.885 6.763 -1.429) 11.257 2.475 ( 1.278 9.649 0.398) 9.741 2.683 ( 4.062 11.140 2.499) 12.118 2.772 ( 3.618 7.050 -2.309) 8.254 2.939 ( -0.337 1.547 -1.441) 2.141 3.132 ( 0.080 -1.346 0.776) 1.556 4.292 ( 7.826 19.865 -1.571) 21.408 4.954 ( 1.924 -6.526 1.112) 6.894 5.020 ( 12.931 2.456 -0.155) 13.163 7.857 ( -14.215 1.259 -0.920) 14.300 9.020 ( 19.845 -46.637 0.261) 50.685 9.322 ( 26.780 -35.235 0.185) 44.257 10.091 ( -5.736 -26.305 -0.995) 26.942 11.102 ( -14.646 -34.513 -0.325) 37.493 11.644 ( -14.049 -14.810 0.390) 20.417 11.889 ( -8.053 -4.118 -0.122) 9.046 12.332 ( -1.678 12.595 1.249) 12.767 12.453 ( 2.284 -8.506 -0.416) 8.817 14.681 ( -2.417 7.534 0.199) 7.914 14.841 ( 6.441 19.048 3.377) 20.389 15.274 ( -0.863 25.299 -3.412) 25.543 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.281 2.340 0.048) 2.358 1.966 ( 0.545 11.253 -0.087) 11.266 2.205 ( 2.363 6.226 -0.960) 6.728 2.402 ( 9.995 7.275 -0.242) 12.364 2.494 ( 1.345 9.165 1.313) 9.356 2.718 ( -0.593 14.821 1.831) 14.946 2.830 ( 1.917 10.894 -1.717) 11.194 2.921 ( -0.985 -1.443 -2.100) 2.732 3.094 ( -2.311 -1.764 1.159) 3.130 4.402 ( 3.027 18.921 -2.067) 19.273 5.001 ( 1.818 -7.769 1.412) 8.103 5.193 ( 4.576 2.186 -0.049) 5.072 7.650 ( -5.840 3.461 -2.256) 7.154 9.430 ( 19.866 -42.251 0.170) 46.689 9.794 ( 17.701 -30.691 0.186) 35.430 9.882 ( -14.422 -41.932 -0.676) 44.348 10.806 ( -12.761 -45.480 -0.002) 47.236 11.453 ( -5.004 -14.979 -0.081) 15.793 11.767 ( -3.511 -6.039 0.312) 6.993 12.311 ( -0.521 16.540 0.726) 16.564 12.485 ( 0.825 -10.482 -0.191) 10.516 14.652 ( -0.638 10.355 -0.660) 10.395 14.928 ( 2.239 19.685 4.156) 20.243 15.255 ( -0.729 26.279 -2.874) 26.446 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 16.670 16.670 -0.199) 23.575 1.758 ( 13.070 13.070 3.457) 18.804 1.956 ( 1.163 1.163 -0.108) 1.648 2.113 ( 7.360 7.360 -3.693) 11.044 2.295 ( 5.232 5.232 0.882) 7.452 2.716 ( 3.093 3.093 0.525) 4.406 2.766 ( 13.162 13.162 -0.344) 18.617 2.825 ( 3.051 3.051 6.610) 7.894 3.009 ( 4.851 4.851 -8.734) 11.106 4.379 ( 14.469 14.469 0.327) 20.465 4.400 ( 13.611 13.611 -0.280) 19.251 4.973 ( -6.618 -6.618 1.016) 9.414 7.896 ( -10.836 -10.836 0.995) 15.357 8.214 ( -4.031 -4.031 0.651) 5.738 8.526 ( -13.578 -13.578 -0.489) 19.208 9.948 ( -5.192 -5.192 0.682) 7.374 11.237 ( -19.414 -19.414 -0.798) 27.468 12.027 ( -21.087 -21.087 0.330) 29.823 12.044 ( 5.421 5.421 -1.781) 7.871 12.332 ( -9.220 -9.220 0.362) 13.044 12.472 ( 3.694 3.694 2.456) 5.772 14.744 ( 13.481 13.481 4.537) 19.598 14.840 ( 0.238 0.238 -0.332) 0.473 15.492 ( 12.092 12.092 -5.899) 18.090 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 17.323 14.006 0.266) 22.278 1.974 ( 2.319 2.957 -0.395) 3.778 2.032 ( 12.742 10.307 3.150) 16.689 2.191 ( 2.689 11.995 -3.257) 12.717 2.448 ( 8.188 0.321 0.408) 8.205 2.749 ( 1.964 0.446 -1.011) 2.254 2.862 ( 3.228 10.699 4.125) 11.912 3.031 ( 8.790 10.060 0.416) 13.366 3.098 ( 4.697 5.118 -5.354) 8.771 4.536 ( 8.064 20.795 -0.182) 22.304 4.786 ( 18.361 5.627 0.040) 19.204 4.854 ( -4.877 -6.459 0.887) 8.142 7.828 ( 3.276 -21.666 0.796) 21.927 8.224 ( -14.861 -16.929 -0.262) 22.527 8.298 ( 11.385 -20.444 -0.022) 23.400 9.838 ( -6.981 -12.809 -0.098) 14.588 10.857 ( -19.617 -25.646 -0.443) 32.292 11.595 ( -21.930 -24.429 0.253) 32.829 12.002 ( -9.985 -2.492 -0.839) 10.326 12.223 ( -1.252 -12.329 -0.154) 12.394 12.535 ( 2.526 8.080 1.957) 8.689 14.823 ( 0.746 4.645 0.605) 4.743 15.013 ( 11.142 15.689 2.146) 19.362 15.651 ( 4.665 15.284 -3.568) 16.373 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 0.531 1.662 0.095) 1.747 2.187 ( 3.290 12.725 0.765) 13.166 2.270 ( 10.087 11.183 -0.043) 15.060 2.312 ( 13.632 12.005 -1.337) 18.214 2.576 ( 4.723 2.576 0.329) 5.390 2.809 ( 3.919 0.641 -1.657) 4.303 2.924 ( 2.809 8.198 2.582) 9.043 3.094 ( 0.301 10.038 -2.412) 10.328 3.196 ( 2.615 10.783 0.002) 11.095 4.684 ( 6.526 19.327 -0.321) 20.402 4.803 ( -0.169 -8.477 0.733) 8.510 5.090 ( 12.307 4.691 0.050) 13.171 7.817 ( -10.441 -6.538 -0.342) 12.324 8.154 ( 14.903 -40.185 -0.099) 42.860 8.664 ( 24.392 -29.699 0.194) 38.432 9.619 ( -16.792 -19.785 -0.529) 25.955 10.452 ( -22.383 -31.221 -0.029) 38.416 11.224 ( -14.728 -26.910 0.218) 30.678 11.765 ( -12.143 -8.551 -0.270) 14.854 12.212 ( -0.543 -15.941 -0.345) 15.954 12.570 ( 1.159 10.313 1.463) 10.480 14.846 ( 1.499 9.165 -0.390) 9.295 15.191 ( 6.896 15.986 2.360) 17.569 15.698 ( 0.761 17.628 -2.317) 17.796 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 0.186 1.696 0.060) 1.707 2.219 ( 0.696 12.855 -0.047) 12.874 2.378 ( 2.550 11.237 -0.632) 11.540 2.560 ( 7.532 8.328 -0.945) 11.268 2.641 ( 2.462 7.212 0.774) 7.660 2.878 ( 2.370 0.567 -1.970) 3.133 2.960 ( 0.736 4.801 1.865) 5.202 3.087 ( -0.574 10.840 -1.270) 10.929 3.192 ( -1.614 16.087 0.335) 16.171 4.772 ( 2.277 15.006 0.536) 15.187 4.825 ( 1.326 -6.857 -0.144) 6.986 5.254 ( 4.317 4.051 0.065) 5.920 7.637 ( -5.408 -7.332 -0.884) 9.153 8.593 ( 26.383 -41.267 -0.345) 48.981 9.173 ( 6.167 -29.377 0.351) 30.019 9.185 ( -8.240 -27.946 -0.653) 29.143 9.991 ( -22.122 -36.679 0.378) 42.836 11.041 ( -4.260 -26.775 0.204) 27.112 11.586 ( -5.108 -12.136 -0.119) 13.168 12.202 ( -0.326 -18.256 -0.347) 18.263 12.584 ( 0.310 11.183 1.146) 11.246 14.871 ( 0.763 11.556 -0.842) 11.612 15.280 ( 2.290 15.864 2.555) 16.231 15.701 ( -0.128 18.909 -1.847) 18.999 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 1.151 1.151 0.136) 1.634 2.244 ( 16.247 16.247 -0.174) 22.977 2.270 ( 12.219 12.219 3.856) 17.705 2.390 ( 7.263 7.263 -4.309) 11.139 2.482 ( 4.691 4.691 0.638) 6.664 2.772 ( 2.318 2.318 -1.342) 3.541 2.978 ( 3.789 3.789 3.420) 6.356 3.197 ( 4.293 4.293 -3.950) 7.243 3.288 ( 13.003 13.003 0.022) 18.389 4.721 ( -6.534 -6.534 0.956) 9.290 4.909 ( 12.101 12.101 0.223) 17.115 4.917 ( 12.042 12.042 -0.257) 17.033 7.510 ( -8.066 -8.066 -0.099) 11.407 7.894 ( -17.870 -17.870 -0.157) 25.272 8.076 ( -1.497 -1.497 0.255) 2.132 9.627 ( -10.031 -10.031 0.341) 14.190 10.371 ( -24.226 -24.226 -0.094) 34.261 11.078 ( -26.974 -26.974 -0.043) 38.147 11.908 ( -11.268 -11.268 -1.119) 15.975 11.946 ( -11.046 -11.046 0.217) 15.624 12.661 ( 4.763 4.763 1.850) 6.985 14.924 ( 5.490 5.490 -0.227) 7.768 15.279 ( 11.352 11.352 1.674) 16.142 15.869 ( 7.483 7.483 -2.260) 10.822 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 0.740 1.540 0.204) 1.720 2.418 ( 2.879 10.425 0.762) 10.842 2.512 ( 8.685 11.934 0.957) 14.791 2.557 ( 10.882 10.958 -2.235) 15.604 2.627 ( 9.592 5.981 0.340) 11.309 2.840 ( 4.346 2.622 -1.203) 5.216 3.038 ( 2.102 5.509 1.723) 6.143 3.251 ( 1.477 6.176 -1.956) 6.645 3.489 ( 6.856 15.612 -0.021) 17.051 4.619 ( -3.414 -9.628 0.816) 10.248 5.039 ( 5.663 16.124 -0.111) 17.090 5.195 ( 11.330 5.794 0.088) 12.726 7.495 ( -4.266 -26.021 -0.293) 26.370 7.608 ( 0.290 -13.594 -0.332) 13.601 8.236 ( 17.051 -12.746 0.277) 21.290 9.358 ( -19.670 -7.662 0.496) 21.116 9.897 ( -24.758 -25.451 0.261) 35.507 10.623 ( -17.369 -33.647 0.075) 37.865 11.570 ( -17.321 -11.007 -0.531) 20.529 11.838 ( -4.169 -21.678 -0.375) 22.078 12.727 ( 2.151 5.835 1.629) 6.429 15.024 ( 4.409 8.618 -0.819) 9.715 15.454 ( 6.576 10.920 1.404) 12.824 15.964 ( 2.695 9.842 -1.458) 10.308 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 0.258 1.757 0.226) 1.790 2.450 ( 0.794 10.469 -0.103) 10.500 2.619 ( 2.585 11.136 1.345) 11.511 2.672 ( 2.391 4.680 -2.133) 5.672 2.837 ( 8.159 12.792 0.090) 15.172 2.914 ( 2.408 2.907 -0.672) 3.834 3.049 ( -0.895 6.383 1.120) 6.542 3.265 ( 0.218 7.400 -0.921) 7.460 3.556 ( 0.869 18.221 -0.166) 18.242 4.588 ( -0.267 -12.459 0.712) 12.482 5.120 ( 2.245 15.474 -0.152) 15.637 5.346 ( 3.932 5.087 0.110) 6.430 7.314 ( -5.966 -23.772 0.164) 24.509 7.909 ( 18.311 -26.869 -1.083) 32.533 8.667 ( 22.979 -20.383 0.095) 30.716 8.892 ( -22.380 -4.279 0.383) 22.789 9.404 ( -23.547 -22.837 0.686) 32.809 10.423 ( -4.140 -35.825 0.534) 36.067 11.313 ( -7.415 -15.123 -0.470) 16.850 11.780 ( -1.602 -24.575 -0.490) 24.632 12.752 ( 0.582 6.256 1.470) 6.453 15.085 ( 1.673 10.019 -1.170) 10.225 15.539 ( 2.123 10.546 1.354) 10.843 15.992 ( 0.558 11.158 -1.105) 11.226 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 1.065 1.065 0.327) 1.542 2.576 ( 4.847 4.847 0.144) 6.856 2.618 ( 3.579 3.579 -0.188) 5.065 2.761 ( 9.385 9.385 0.152) 13.274 2.872 ( 13.997 13.997 0.415) 19.799 2.906 ( 3.982 3.982 -0.539) 5.658 3.145 ( 4.786 4.786 1.183) 6.870 3.340 ( 3.060 3.060 -1.528) 4.590 3.747 ( 10.038 10.038 -0.498) 14.205 4.442 ( -7.773 -7.773 0.422) 11.000 5.297 ( 7.673 7.673 0.163) 10.853 5.308 ( 7.668 7.668 0.038) 10.844 7.085 ( -17.022 -17.022 0.152) 24.073 7.445 ( 0.031 0.031 -1.082) 1.082 8.179 ( 6.134 6.134 0.224) 8.678 9.224 ( -9.822 -9.822 1.546) 13.976 9.454 ( -20.116 -20.116 0.572) 28.455 9.986 ( -27.654 -27.654 0.074) 39.108 11.326 ( -16.063 -16.063 -0.909) 22.735 11.438 ( -14.910 -14.910 -0.237) 21.087 12.807 ( 2.650 2.650 1.676) 4.105 15.170 ( 6.005 6.005 -1.242) 8.582 15.619 ( 6.073 6.073 0.809) 8.626 16.099 ( 4.382 4.382 -0.891) 6.261 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 0.376 1.276 0.388) 1.385 2.620 ( 0.893 6.731 -0.182) 6.793 2.688 ( 2.192 1.432 -0.106) 2.621 2.875 ( 2.535 10.323 0.486) 10.641 2.978 ( 2.498 3.217 0.572) 4.113 3.104 ( 8.520 13.446 0.387) 15.922 3.197 ( -0.073 7.984 1.154) 8.067 3.378 ( 0.926 4.233 -1.468) 4.575 3.863 ( 2.151 12.686 -0.916) 12.900 4.342 ( -2.280 -12.304 -0.075) 12.514 5.372 ( 1.988 10.065 0.150) 10.261 5.442 ( 3.616 4.415 0.152) 5.709 6.842 ( -6.864 -21.787 0.504) 22.848 7.586 ( 9.760 -5.634 -1.739) 11.403 8.391 ( 11.335 -8.485 -0.184) 14.160 8.903 ( -16.951 2.938 1.572) 17.275 9.115 ( -12.926 -6.736 1.072) 14.615 9.682 ( -5.048 -38.376 0.926) 38.717 11.028 ( -9.663 -13.100 -0.700) 16.293 11.274 ( -3.850 -25.689 -0.585) 25.982 12.839 ( 0.721 2.856 1.670) 3.386 15.251 ( 2.140 6.658 -1.512) 7.155 15.696 ( 1.916 5.736 0.555) 6.073 16.150 ( 1.164 5.345 -0.625) 5.506 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 0.459 0.459 0.472) 0.803 2.707 ( 1.788 1.788 -0.192) 2.536 2.713 ( 1.260 1.260 -0.173) 1.791 3.013 ( 3.247 3.247 1.448) 4.816 3.027 ( 1.762 1.762 1.269) 2.796 3.279 ( 3.608 3.608 2.474) 5.670 3.363 ( 7.283 7.283 0.446) 10.310 3.434 ( 1.527 1.527 -2.290) 3.148 4.033 ( 4.036 4.036 -1.548) 5.914 4.143 ( -6.289 -6.289 -1.109) 8.963 5.504 ( 2.794 2.794 0.229) 3.958 5.507 ( 2.539 2.539 0.225) 3.598 6.534 ( -8.542 -8.542 0.623) 12.096 7.639 ( 6.867 6.867 -2.519) 10.033 8.295 ( -2.102 -2.102 -0.513) 3.016 8.930 ( -4.347 -4.347 2.352) 6.582 9.057 ( -14.426 -14.426 2.330) 20.534 9.100 ( -0.038 -0.038 0.694) 0.696 10.831 ( -7.396 -7.396 -0.798) 10.491 10.874 ( -10.971 -10.971 -0.675) 15.531 12.873 ( 0.781 0.781 1.757) 2.075 15.339 ( 2.321 2.321 -1.726) 3.709 15.769 ( 1.786 1.786 0.165) 2.531 16.214 ( 1.514 1.514 -0.398) 2.178 =================== 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 10.0 619.134 619.134 299.135 -0.000 -0.000 0.000 3/20280 20.0 237.473 237.473 37.775 -0.000 0.000 0.000 3/20280 30.0 155.665 155.665 17.590 -0.000 0.000 0.000 3/20280 40.0 112.468 112.468 11.706 -0.000 0.000 0.000 3/20280 50.0 86.316 86.316 8.804 -0.000 0.000 0.000 3/20280 60.0 69.101 69.101 7.016 -0.000 0.000 0.000 3/20280 70.0 56.966 56.966 5.786 -0.000 0.000 0.000 3/20280 80.0 48.006 48.006 4.886 -0.000 0.000 0.000 3/20280 90.0 41.184 41.184 4.205 -0.000 0.000 0.000 3/20280 100.0 35.875 35.875 3.674 -0.000 0.000 0.000 3/20280 110.0 31.667 31.667 3.254 -0.000 0.000 0.000 3/20280 120.0 28.279 28.279 2.914 -0.000 0.000 0.000 3/20280 130.0 25.509 25.509 2.636 0.000 0.000 0.000 3/20280 140.0 23.214 23.214 2.405 0.000 0.000 0.000 3/20280 150.0 21.288 21.288 2.210 0.000 0.000 0.000 3/20280 160.0 19.653 19.653 2.045 0.000 0.000 0.000 3/20280 170.0 18.250 18.250 1.902 0.000 0.000 0.000 3/20280 180.0 17.035 17.035 1.779 0.000 0.000 0.000 3/20280 190.0 15.974 15.974 1.670 0.000 0.000 0.000 3/20280 200.0 15.038 15.038 1.574 0.000 0.000 0.000 3/20280 210.0 14.208 14.208 1.489 0.000 0.000 0.000 3/20280 220.0 13.467 13.467 1.413 0.000 0.000 0.000 3/20280 230.0 12.801 12.801 1.345 0.000 0.000 0.000 3/20280 240.0 12.199 12.199 1.283 0.000 0.000 0.000 3/20280 250.0 11.653 11.653 1.226 0.000 0.000 0.000 3/20280 260.0 11.155 11.155 1.175 0.000 0.000 0.000 3/20280 270.0 10.699 10.699 1.127 0.000 0.000 0.000 3/20280 280.0 10.279 10.279 1.084 0.000 0.000 0.000 3/20280 290.0 9.892 9.892 1.044 0.000 0.000 0.000 3/20280 300.0 9.534 9.534 1.006 0.000 0.000 0.000 3/20280 310.0 9.202 9.202 0.972 0.000 0.000 0.000 3/20280 320.0 8.892 8.892 0.940 0.000 0.000 0.000 3/20280 330.0 8.603 8.603 0.909 0.000 0.000 0.000 3/20280 340.0 8.333 8.333 0.881 0.000 0.000 0.000 3/20280 350.0 8.080 8.080 0.855 0.000 0.000 0.000 3/20280 360.0 7.842 7.842 0.830 0.000 0.000 0.000 3/20280 370.0 7.617 7.617 0.806 0.000 0.000 0.000 3/20280 380.0 7.406 7.406 0.784 0.000 0.000 0.000 3/20280 390.0 7.206 7.206 0.763 0.000 0.000 0.000 3/20280 400.0 7.017 7.017 0.743 0.000 0.000 0.000 3/20280 410.0 6.838 6.838 0.725 0.000 0.000 0.000 3/20280 420.0 6.668 6.668 0.707 0.000 0.000 0.000 3/20280 430.0 6.506 6.506 0.690 0.000 0.000 0.000 3/20280 440.0 6.352 6.352 0.674 0.000 0.000 0.000 3/20280 450.0 6.205 6.205 0.658 0.000 0.000 0.000 3/20280 460.0 6.065 6.065 0.643 0.000 0.000 0.000 3/20280 470.0 5.932 5.932 0.629 0.000 0.000 0.000 3/20280 480.0 5.804 5.804 0.616 0.000 0.000 0.000 3/20280 490.0 5.682 5.682 0.603 0.000 0.000 0.000 3/20280 500.0 5.564 5.564 0.591 0.000 0.000 0.000 3/20280 510.0 5.452 5.452 0.579 0.000 0.000 0.000 3/20280 520.0 5.344 5.344 0.567 0.000 0.000 0.000 3/20280 530.0 5.240 5.240 0.556 0.000 0.000 0.000 3/20280 540.0 5.141 5.141 0.546 0.000 0.000 0.000 3/20280 550.0 5.045 5.045 0.536 0.000 0.000 0.000 3/20280 560.0 4.952 4.952 0.526 0.000 0.000 0.000 3/20280 570.0 4.863 4.863 0.517 0.000 0.000 0.000 3/20280 580.0 4.777 4.777 0.507 0.000 0.000 0.000 3/20280 590.0 4.695 4.695 0.499 0.000 0.000 0.000 3/20280 600.0 4.615 4.615 0.490 0.000 0.000 0.000 3/20280 610.0 4.537 4.537 0.482 0.000 0.000 0.000 3/20280 620.0 4.463 4.463 0.474 0.000 0.000 0.000 3/20280 630.0 4.391 4.391 0.467 0.000 0.000 0.000 3/20280 640.0 4.321 4.321 0.459 0.000 0.000 0.000 3/20280 650.0 4.253 4.253 0.452 0.000 0.000 0.000 3/20280 660.0 4.187 4.187 0.445 0.000 0.000 0.000 3/20280 670.0 4.124 4.124 0.438 0.000 0.000 0.000 3/20280 680.0 4.062 4.062 0.432 0.000 0.000 0.000 3/20280 690.0 4.002 4.002 0.425 0.000 0.000 0.000 3/20280 700.0 3.944 3.944 0.419 0.000 0.000 0.000 3/20280 710.0 3.888 3.888 0.413 0.000 0.000 0.000 3/20280 720.0 3.833 3.833 0.407 0.000 0.000 0.000 3/20280 730.0 3.780 3.780 0.402 0.000 0.000 0.000 3/20280 740.0 3.728 3.728 0.396 0.000 0.000 0.000 3/20280 750.0 3.677 3.677 0.391 0.000 0.000 0.000 3/20280 760.0 3.628 3.628 0.386 0.000 0.000 0.000 3/20280 770.0 3.581 3.581 0.381 0.000 0.000 0.000 3/20280 780.0 3.534 3.534 0.376 0.000 0.000 0.000 3/20280 790.0 3.489 3.489 0.371 0.000 0.000 0.000 3/20280 800.0 3.445 3.445 0.366 0.000 0.000 0.000 3/20280 810.0 3.402 3.402 0.362 0.000 0.000 0.000 3/20280 820.0 3.360 3.360 0.357 0.000 0.000 0.000 3/20280 830.0 3.319 3.319 0.353 0.000 0.000 0.000 3/20280 840.0 3.279 3.279 0.349 0.000 0.000 0.000 3/20280 850.0 3.240 3.240 0.345 0.000 0.000 0.000 3/20280 860.0 3.202 3.202 0.341 0.000 0.000 0.000 3/20280 870.0 3.165 3.165 0.337 0.000 0.000 0.000 3/20280 880.0 3.128 3.128 0.333 0.000 0.000 0.000 3/20280 890.0 3.093 3.093 0.329 0.000 0.000 0.000 3/20280 900.0 3.058 3.058 0.325 0.000 0.000 0.000 3/20280 910.0 3.024 3.024 0.322 0.000 0.000 0.000 3/20280 920.0 2.991 2.991 0.318 0.000 0.000 0.000 3/20280 930.0 2.959 2.959 0.315 0.000 0.000 0.000 3/20280 940.0 2.927 2.927 0.311 0.000 0.000 0.000 3/20280 950.0 2.896 2.896 0.308 0.000 0.000 0.000 3/20280 960.0 2.865 2.865 0.305 0.000 0.000 0.000 3/20280 970.0 2.836 2.836 0.302 0.000 0.000 0.000 3/20280 980.0 2.807 2.807 0.299 0.000 0.000 0.000 3/20280 990.0 2.778 2.778 0.296 0.000 0.000 0.000 3/20280 1000.0 2.750 2.750 0.293 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 10:53:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|