----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:52:48]------------------------- Compiled with OpenMP support (max 48 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 3.868333130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.868333130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471642689999999 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.74148240288627 208.980 2 Bi 0.50000000000000 0.50000000000000 0.25851759711373 208.980 *3 O 0.50000000000000 0.00000000000000 0.85985204040933 15.999 4 O 0.00000000000000 0.50000000000000 0.14014795959067 15.999 5 O 0.00000000000000 0.50000000000000 0.85985204040933 15.999 6 O 0.50000000000000 0.00000000000000 0.14014795959067 15.999 *7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.868333130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.868333130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471642689999999 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.74148240288627 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.25851759711373 208.980 > 2 *3 O 0.50000000000000 0.00000000000000 0.85985204040933 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.14014795959067 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.85985204040933 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.14014795959067 15.999 > 6 *7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.604999390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.604999390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.943285379999999 Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.37074120144314 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.37074120144314 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.37074120144314 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.37074120144314 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.37074120144314 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.37074120144314 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.37074120144314 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.37074120144314 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.37074120144314 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.87074120144314 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.87074120144314 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.87074120144314 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.87074120144314 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.87074120144314 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.87074120144314 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.87074120144314 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.87074120144314 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.87074120144314 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.12925879855686 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.12925879855686 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.12925879855686 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.12925879855686 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.12925879855686 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.12925879855686 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.12925879855686 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.12925879855686 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.12925879855686 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.62925879855686 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.62925879855686 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.62925879855686 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.62925879855686 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.62925879855686 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.62925879855686 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.62925879855686 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.62925879855686 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.62925879855686 208.980 > 2 *37 O 0.16666666666667 0.00000000000000 0.42992602020466 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.42992602020466 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.42992602020466 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.42992602020466 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.42992602020466 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.42992602020466 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.42992602020466 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.42992602020466 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.42992602020466 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.92992602020466 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.92992602020466 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.92992602020466 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.92992602020466 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.92992602020466 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.92992602020466 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.92992602020466 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.92992602020466 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.92992602020466 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.07007397979534 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.07007397979534 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.07007397979534 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.07007397979534 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.07007397979534 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.07007397979534 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.07007397979534 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.07007397979534 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.07007397979534 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.57007397979534 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.57007397979534 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.57007397979534 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.57007397979534 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.57007397979534 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.57007397979534 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.57007397979534 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.57007397979534 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.57007397979534 15.999 > 4 73 O 0.00000000000000 0.16666666666667 0.42992602020466 15.999 > 5 74 O 0.33333333333333 0.16666666666667 0.42992602020466 15.999 > 5 75 O 0.66666666666667 0.16666666666667 0.42992602020466 15.999 > 5 76 O 0.00000000000000 0.50000000000000 0.42992602020466 15.999 > 5 77 O 0.33333333333333 0.50000000000000 0.42992602020466 15.999 > 5 78 O 0.66666666666667 0.50000000000000 0.42992602020466 15.999 > 5 79 O 0.00000000000000 0.83333333333333 0.42992602020466 15.999 > 5 80 O 0.33333333333333 0.83333333333333 0.42992602020466 15.999 > 5 81 O 0.66666666666667 0.83333333333333 0.42992602020466 15.999 > 5 82 O 0.00000000000000 0.16666666666667 0.92992602020466 15.999 > 5 83 O 0.33333333333333 0.16666666666667 0.92992602020466 15.999 > 5 84 O 0.66666666666667 0.16666666666667 0.92992602020466 15.999 > 5 85 O 0.00000000000000 0.50000000000000 0.92992602020466 15.999 > 5 86 O 0.33333333333333 0.50000000000000 0.92992602020466 15.999 > 5 87 O 0.66666666666667 0.50000000000000 0.92992602020466 15.999 > 5 88 O 0.00000000000000 0.83333333333333 0.92992602020466 15.999 > 5 89 O 0.33333333333333 0.83333333333333 0.92992602020466 15.999 > 5 90 O 0.66666666666667 0.83333333333333 0.92992602020466 15.999 > 5 91 O 0.16666666666667 0.00000000000000 0.07007397979534 15.999 > 6 92 O 0.50000000000000 0.00000000000000 0.07007397979534 15.999 > 6 93 O 0.83333333333333 0.00000000000000 0.07007397979534 15.999 > 6 94 O 0.16666666666667 0.33333333333333 0.07007397979534 15.999 > 6 95 O 0.50000000000000 0.33333333333333 0.07007397979534 15.999 > 6 96 O 0.83333333333333 0.33333333333333 0.07007397979534 15.999 > 6 97 O 0.16666666666667 0.66666666666667 0.07007397979534 15.999 > 6 98 O 0.50000000000000 0.66666666666667 0.07007397979534 15.999 > 6 99 O 0.83333333333333 0.66666666666667 0.07007397979534 15.999 > 6 100 O 0.16666666666667 0.00000000000000 0.57007397979534 15.999 > 6 101 O 0.50000000000000 0.00000000000000 0.57007397979534 15.999 > 6 102 O 0.83333333333333 0.00000000000000 0.57007397979534 15.999 > 6 103 O 0.16666666666667 0.33333333333333 0.57007397979534 15.999 > 6 104 O 0.50000000000000 0.33333333333333 0.57007397979534 15.999 > 6 105 O 0.83333333333333 0.33333333333333 0.57007397979534 15.999 > 6 106 O 0.16666666666667 0.66666666666667 0.57007397979534 15.999 > 6 107 O 0.50000000000000 0.66666666666667 0.57007397979534 15.999 > 6 108 O 0.83333333333333 0.66666666666667 0.57007397979534 15.999 > 6 *109 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 7 110 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 7 111 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 7 112 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 7 113 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 7 114 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 7 115 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 7 116 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 7 117 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 7 118 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 7 119 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 7 120 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 7 121 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 7 122 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 7 123 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 7 124 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 7 125 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 7 126 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 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 ---------------------------- 7.5966224 0.0000000 0.0000000 0.0000000 7.5966224 0.0000000 0.0000000 0.0000000 6.2207791 -------------------------- Born effective charges -------------------------- 1 Bi 5.3308851 0.0000000 0.0000000 0.0000000 5.3308851 0.0000000 0.0000000 0.0000000 2.9395470 2 Bi 5.3308851 0.0000000 0.0000000 0.0000000 5.3308851 0.0000000 0.0000000 0.0000000 2.9395470 3 O -2.1647669 0.0000000 0.0000000 0.0000000 -3.9837394 0.0000000 0.0000000 0.0000000 -2.4737346 4 O -3.9837394 0.0000000 0.0000000 0.0000000 -2.1647669 0.0000000 0.0000000 0.0000000 -2.4737346 5 O -3.9837394 0.0000000 0.0000000 0.0000000 -2.1647669 0.0000000 0.0000000 0.0000000 -2.4737346 6 O -2.1647669 0.0000000 0.0000000 0.0000000 -3.9837394 0.0000000 0.0000000 0.0000000 -2.4737346 7 Tm 3.7272707 0.0000000 0.0000000 0.0000000 3.7272707 0.0000000 0.0000000 0.0000000 5.8719409 8 I -2.0920282 0.0000000 0.0000000 0.0000000 -2.0920282 0.0000000 0.0000000 0.0000000 -1.8560965 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 80 / 80 - Time: 0.263 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.273 --------------------------------- 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 10:52:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:52]------------------------- Compiled with OpenMP support (max 48 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 3.868333130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.868333130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471642689999999 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.74148240288627 208.980 2 Bi 0.50000000000000 0.50000000000000 0.25851759711373 208.980 3 O 0.50000000000000 0.00000000000000 0.85985204040933 15.999 4 O 0.00000000000000 0.50000000000000 0.14014795959067 15.999 5 O 0.00000000000000 0.50000000000000 0.85985204040933 15.999 6 O 0.50000000000000 0.00000000000000 0.14014795959067 15.999 7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.604999390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.604999390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.943285379999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.37074120144314 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.37074120144314 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.37074120144314 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.37074120144314 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.37074120144314 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.37074120144314 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.37074120144314 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.37074120144314 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.37074120144314 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.87074120144314 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.87074120144314 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.87074120144314 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.87074120144314 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.87074120144314 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.87074120144314 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.87074120144314 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.87074120144314 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.87074120144314 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.12925879855686 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.12925879855686 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.12925879855686 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.12925879855686 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.12925879855686 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.12925879855686 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.12925879855686 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.12925879855686 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.12925879855686 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.62925879855686 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.62925879855686 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.62925879855686 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.62925879855686 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.62925879855686 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.62925879855686 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.62925879855686 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.62925879855686 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.62925879855686 208.980 > 19 37 O 0.16666666666667 0.00000000000000 0.42992602020466 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42992602020466 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42992602020466 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42992602020466 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42992602020466 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42992602020466 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42992602020466 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42992602020466 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42992602020466 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92992602020466 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92992602020466 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92992602020466 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92992602020466 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92992602020466 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92992602020466 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92992602020466 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92992602020466 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92992602020466 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07007397979534 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07007397979534 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07007397979534 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07007397979534 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07007397979534 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07007397979534 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07007397979534 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07007397979534 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07007397979534 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57007397979534 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57007397979534 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57007397979534 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57007397979534 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57007397979534 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57007397979534 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57007397979534 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57007397979534 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57007397979534 15.999 > 55 73 O 0.00000000000000 0.16666666666667 0.42992602020466 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.42992602020466 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.42992602020466 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.42992602020466 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.42992602020466 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.42992602020466 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.42992602020466 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.42992602020466 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.42992602020466 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.92992602020466 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.92992602020466 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.92992602020466 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.92992602020466 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.92992602020466 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.92992602020466 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.92992602020466 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.92992602020466 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.92992602020466 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.07007397979534 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.07007397979534 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.07007397979534 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.07007397979534 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.07007397979534 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.07007397979534 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.07007397979534 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.07007397979534 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.07007397979534 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.57007397979534 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.57007397979534 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.57007397979534 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.57007397979534 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.57007397979534 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.57007397979534 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.57007397979534 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.57007397979534 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.57007397979534 15.999 > 91 109 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 109 110 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 109 111 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 109 112 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 109 113 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 109 114 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 109 115 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 109 116 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 109 117 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 109 118 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 109 119 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 109 120 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 109 121 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 109 122 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 109 123 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 109 124 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 109 125 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 109 126 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 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 ---------------------------- 7.5966224 0.0000000 0.0000000 0.0000000 7.5966224 0.0000000 0.0000000 0.0000000 6.2207791 -------------------------- Born effective charges -------------------------- 1 Bi 5.3308851 0.0000000 0.0000000 0.0000000 5.3308851 0.0000000 0.0000000 0.0000000 2.9395470 2 Bi 5.3308851 0.0000000 0.0000000 0.0000000 5.3308851 0.0000000 0.0000000 0.0000000 2.9395470 3 O -2.1647669 0.0000000 0.0000000 0.0000000 -3.9837394 0.0000000 0.0000000 0.0000000 -2.4737346 4 O -3.9837394 0.0000000 0.0000000 0.0000000 -2.1647669 0.0000000 0.0000000 0.0000000 -2.4737346 5 O -3.9837394 0.0000000 0.0000000 0.0000000 -2.1647669 0.0000000 0.0000000 0.0000000 -2.4737346 6 O -2.1647669 0.0000000 0.0000000 0.0000000 -3.9837394 0.0000000 0.0000000 0.0000000 -2.4737346 7 Tm 3.7272707 0.0000000 0.0000000 0.0000000 3.7272707 0.0000000 0.0000000 0.0000000 5.8719409 8 I -2.0920282 0.0000000 0.0000000 0.0000000 -2.0920282 0.0000000 0.0000000 0.0000000 -1.8560965 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 10:53:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:53:00]------------------------- Compiled with OpenMP support (max 48 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 3.868333130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.868333130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.471642689999999 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.74148240288627 208.980 2 Bi 0.50000000000000 0.50000000000000 0.25851759711373 208.980 3 O 0.50000000000000 0.00000000000000 0.85985204040933 15.999 4 O 0.00000000000000 0.50000000000000 0.14014795959067 15.999 5 O 0.00000000000000 0.50000000000000 0.85985204040933 15.999 6 O 0.50000000000000 0.00000000000000 0.14014795959067 15.999 7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.604999390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.604999390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.943285379999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.37074120144314 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.37074120144314 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.37074120144314 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.37074120144314 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.37074120144314 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.37074120144314 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.37074120144314 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.37074120144314 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.37074120144314 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.87074120144314 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.87074120144314 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.87074120144314 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.87074120144314 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.87074120144314 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.87074120144314 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.87074120144314 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.87074120144314 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.87074120144314 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.12925879855686 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.12925879855686 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.12925879855686 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.12925879855686 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.12925879855686 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.12925879855686 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.12925879855686 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.12925879855686 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.12925879855686 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.62925879855686 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.62925879855686 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.62925879855686 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.62925879855686 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.62925879855686 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.62925879855686 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.62925879855686 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.62925879855686 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.62925879855686 208.980 > 19 37 O 0.16666666666667 0.00000000000000 0.42992602020466 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42992602020466 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42992602020466 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42992602020466 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42992602020466 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42992602020466 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42992602020466 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42992602020466 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42992602020466 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92992602020466 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92992602020466 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92992602020466 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92992602020466 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92992602020466 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92992602020466 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92992602020466 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92992602020466 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92992602020466 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07007397979534 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07007397979534 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07007397979534 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07007397979534 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07007397979534 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07007397979534 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07007397979534 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07007397979534 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07007397979534 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57007397979534 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57007397979534 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57007397979534 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57007397979534 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57007397979534 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57007397979534 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57007397979534 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57007397979534 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57007397979534 15.999 > 55 73 O 0.00000000000000 0.16666666666667 0.42992602020466 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.42992602020466 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.42992602020466 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.42992602020466 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.42992602020466 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.42992602020466 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.42992602020466 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.42992602020466 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.42992602020466 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.92992602020466 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.92992602020466 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.92992602020466 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.92992602020466 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.92992602020466 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.92992602020466 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.92992602020466 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.92992602020466 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.92992602020466 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.07007397979534 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.07007397979534 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.07007397979534 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.07007397979534 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.07007397979534 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.07007397979534 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.07007397979534 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.07007397979534 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.07007397979534 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.57007397979534 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.57007397979534 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.57007397979534 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.57007397979534 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.57007397979534 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.57007397979534 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.57007397979534 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.57007397979534 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.57007397979534 15.999 > 91 109 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 109 110 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 109 111 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 109 112 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 109 113 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 109 114 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 109 115 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 109 116 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 109 117 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 109 118 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 109 119 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 109 120 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 109 121 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 109 122 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 109 123 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 109 124 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 109 125 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 109 126 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 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 ---------------------------- 7.5966224 0.0000000 0.0000000 0.0000000 7.5966224 0.0000000 0.0000000 0.0000000 6.2207791 -------------------------- Born effective charges -------------------------- 1 Bi 5.3308851 0.0000000 0.0000000 0.0000000 5.3308851 0.0000000 0.0000000 0.0000000 2.9395470 2 Bi 5.3308851 0.0000000 0.0000000 0.0000000 5.3308851 0.0000000 0.0000000 0.0000000 2.9395470 3 O -2.1647669 0.0000000 0.0000000 0.0000000 -3.9837394 0.0000000 0.0000000 0.0000000 -2.4737346 4 O -3.9837394 0.0000000 0.0000000 0.0000000 -2.1647669 0.0000000 0.0000000 0.0000000 -2.4737346 5 O -3.9837394 0.0000000 0.0000000 0.0000000 -2.1647669 0.0000000 0.0000000 0.0000000 -2.4737346 6 O -2.1647669 0.0000000 0.0000000 0.0000000 -3.9837394 0.0000000 0.0000000 0.0000000 -2.4737346 7 Tm 3.7272707 0.0000000 0.0000000 0.0000000 3.7272707 0.0000000 0.0000000 0.0000000 5.8719409 8 I -2.0920282 0.0000000 0.0000000 0.0000000 -2.0920282 0.0000000 0.0000000 0.0000000 -1.8560965 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) Max drift of fc2: 0.00000000 (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: 0.80, Number of G-points: 291, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 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 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 9.179 ( 0.000 0.000 0.000) 0.000 11.853 ( 0.000 0.000 0.000) 0.000 13.174 ( 0.000 0.000 0.000) 0.000 13.759 ( 0.000 0.000 0.000) 0.000 13.759 ( 0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 16.138 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 17.409 0.000 0.000) 17.409 0.589 ( 28.207 0.000 0.000) 28.207 0.853 ( 41.646 0.000 0.000) 41.646 1.825 ( 4.082 0.000 0.000) 4.082 1.826 ( 3.142 0.000 0.000) 3.142 1.907 ( 0.501 0.000 0.000) 0.501 2.199 ( 7.856 0.000 0.000) 7.856 2.267 ( 6.159 0.000 0.000) 6.159 3.092 ( -0.865 0.000 0.000) 0.865 3.181 ( 4.266 0.000 0.000) 4.266 3.761 ( 3.988 0.000 0.000) 3.988 5.384 ( -13.633 0.000 0.000) 13.633 8.217 ( 12.767 0.000 0.000) 12.767 8.713 ( 12.781 0.000 0.000) 12.781 8.731 ( 11.819 0.000 0.000) 11.819 9.151 ( -1.338 0.000 0.000) 1.338 11.393 ( 6.750 0.000 0.000) 6.750 11.834 ( -1.867 0.000 0.000) 1.867 13.152 ( -2.058 0.000 0.000) 2.058 13.716 ( -4.363 0.000 0.000) 4.363 13.834 ( 7.279 0.000 0.000) 7.279 13.920 ( -2.451 0.000 0.000) 2.451 15.799 ( -6.108 0.000 0.000) 6.108 16.117 ( -2.477 0.000 0.000) 2.477 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 19.883 0.000 0.000) 19.883 1.098 ( 22.528 0.000 0.000) 22.528 1.631 ( 35.948 0.000 0.000) 35.948 1.865 ( 0.732 0.000 0.000) 0.732 1.924 ( 1.379 0.000 0.000) 1.379 1.928 ( 5.813 0.000 0.000) 5.813 2.417 ( 7.934 0.000 0.000) 7.934 2.437 ( 15.045 0.000 0.000) 15.045 3.067 ( -1.656 0.000 0.000) 1.656 3.280 ( 5.675 0.000 0.000) 5.675 3.903 ( 10.418 0.000 0.000) 10.418 5.068 ( -16.397 0.000 0.000) 16.397 8.578 ( 22.837 0.000 0.000) 22.837 8.796 ( -8.051 0.000 0.000) 8.051 9.077 ( 23.261 0.000 0.000) 23.261 9.313 ( 18.856 0.000 0.000) 18.856 11.578 ( 11.376 0.000 0.000) 11.376 11.781 ( -3.447 0.000 0.000) 3.447 13.104 ( -2.314 0.000 0.000) 2.314 13.586 ( -8.677 0.000 0.000) 8.677 13.847 ( -4.793 0.000 0.000) 4.793 14.027 ( 11.416 0.000 0.000) 11.416 15.645 ( -8.985 0.000 0.000) 8.985 16.025 ( -6.904 0.000 0.000) 6.904 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 20.602 0.000 0.000) 20.602 1.471 ( 14.582 0.000 0.000) 14.582 1.866 ( -0.295 0.000 0.000) 0.295 1.970 ( 3.492 0.000 0.000) 3.492 2.041 ( 5.302 0.000 0.000) 5.302 2.254 ( 25.993 0.000 0.000) 25.993 2.543 ( 3.886 0.000 0.000) 3.886 2.740 ( 13.974 0.000 0.000) 13.974 3.027 ( -2.279 0.000 0.000) 2.279 3.438 ( 11.384 0.000 0.000) 11.384 4.156 ( 14.174 0.000 0.000) 14.174 4.785 ( -11.089 0.000 0.000) 11.089 8.540 ( -15.621 0.000 0.000) 15.621 9.093 ( 28.085 0.000 0.000) 28.085 9.613 ( 29.926 0.000 0.000) 29.926 9.739 ( 21.700 0.000 0.000) 21.700 11.698 ( -4.759 0.000 0.000) 4.759 11.819 ( 12.052 0.000 0.000) 12.052 13.081 ( 0.544 0.000 0.000) 0.544 13.371 ( -12.895 0.000 0.000) 12.895 13.731 ( -6.809 0.000 0.000) 6.809 14.262 ( 11.630 0.000 0.000) 11.630 15.450 ( -10.527 0.000 0.000) 10.527 15.849 ( -10.440 0.000 0.000) 10.440 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 19.895 0.000 0.000) 19.895 1.674 ( 6.238 0.000 0.000) 6.238 1.863 ( 0.118 0.000 0.000) 0.118 2.070 ( 6.401 0.000 0.000) 6.401 2.132 ( 3.804 0.000 0.000) 3.804 2.564 ( -0.976 0.000 0.000) 0.976 2.658 ( 14.791 0.000 0.000) 14.791 2.947 ( 6.152 0.000 0.000) 6.152 2.978 ( -2.586 0.000 0.000) 2.586 3.739 ( 17.732 0.000 0.000) 17.732 4.434 ( 13.135 0.000 0.000) 13.135 4.650 ( -2.344 0.000 0.000) 2.344 8.220 ( -15.715 0.000 0.000) 15.715 9.655 ( 27.454 0.000 0.000) 27.454 10.130 ( 17.020 0.000 0.000) 17.020 10.239 ( 32.374 0.000 0.000) 32.374 11.599 ( -5.012 0.000 0.000) 5.012 12.028 ( 8.490 0.000 0.000) 8.490 13.074 ( -16.886 0.000 0.000) 16.886 13.144 ( 5.914 0.000 0.000) 5.914 13.582 ( -7.971 0.000 0.000) 7.971 14.472 ( 9.180 0.000 0.000) 9.180 15.228 ( -11.687 0.000 0.000) 11.687 15.630 ( -10.996 0.000 0.000) 10.996 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 2.001 0.000 0.000) 2.001 1.872 ( 0.821 0.000 0.000) 0.821 1.881 ( 17.056 0.000 0.000) 17.056 2.191 ( 2.182 0.000 0.000) 2.182 2.198 ( 5.743 0.000 0.000) 5.743 2.523 ( -2.388 0.000 0.000) 2.388 2.875 ( 7.524 0.000 0.000) 7.524 2.928 ( -2.286 0.000 0.000) 2.286 2.982 ( -2.052 0.000 0.000) 2.052 4.081 ( 15.222 0.000 0.000) 15.222 4.656 ( 8.839 0.000 0.000) 8.839 4.669 ( 3.090 0.000 0.000) 3.090 7.944 ( -11.434 0.000 0.000) 11.434 10.144 ( 20.631 0.000 0.000) 20.631 10.401 ( 10.090 0.000 0.000) 10.090 10.873 ( 30.579 0.000 0.000) 30.579 11.510 ( -3.644 0.000 0.000) 3.644 12.150 ( 3.998 0.000 0.000) 3.998 12.705 ( -19.909 0.000 0.000) 19.909 13.300 ( 8.913 0.000 0.000) 8.913 13.427 ( -7.154 0.000 0.000) 7.154 14.620 ( 5.650 0.000 0.000) 5.650 14.998 ( -10.898 0.000 0.000) 10.898 15.434 ( -8.250 0.000 0.000) 8.250 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 0.474 0.000 0.000) 0.474 1.883 ( 0.380 0.000 0.000) 0.380 2.151 ( 8.371 0.000 0.000) 8.371 2.220 ( 0.701 0.000 0.000) 0.701 2.280 ( 2.227 0.000 0.000) 2.227 2.486 ( -1.062 0.000 0.000) 1.062 2.894 ( -0.983 0.000 0.000) 0.983 2.911 ( -3.347 0.000 0.000) 3.347 2.972 ( 2.344 0.000 0.000) 2.344 4.299 ( 5.889 0.000 0.000) 5.889 4.728 ( 1.948 0.000 0.000) 1.948 4.776 ( 3.024 0.000 0.000) 3.024 7.785 ( -4.179 0.000 0.000) 4.179 10.436 ( 7.855 0.000 0.000) 7.855 10.532 ( 3.196 0.000 0.000) 3.196 11.400 ( 19.286 0.000 0.000) 19.286 11.460 ( -1.268 0.000 0.000) 1.268 12.199 ( 1.095 0.000 0.000) 1.095 12.324 ( -15.497 0.000 0.000) 15.497 13.320 ( -3.060 0.000 0.000) 3.060 13.448 ( 4.624 0.000 0.000) 4.624 14.695 ( 1.889 0.000 0.000) 1.889 14.829 ( -4.985 0.000 0.000) 4.985 15.318 ( -3.080 0.000 0.000) 3.080 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 12.545 12.545 0.000) 17.741 0.542 ( 13.354 13.354 0.000) 18.886 1.302 ( 28.317 28.317 0.000) 40.046 1.823 ( 1.596 1.596 0.000) 2.257 1.925 ( 6.764 6.764 0.000) 9.566 1.963 ( 3.139 3.139 0.000) 4.439 2.248 ( 5.600 5.600 0.000) 7.920 2.334 ( 6.734 6.734 0.000) 9.523 3.080 ( -2.099 -2.099 0.000) 2.968 3.248 ( 7.167 7.167 0.000) 10.135 3.781 ( 2.566 2.566 0.000) 3.628 5.277 ( -10.082 -10.082 0.000) 14.258 8.102 ( 0.572 0.572 0.000) 0.808 8.488 ( -4.934 -4.934 0.000) 6.978 9.101 ( -3.984 -3.984 0.000) 5.634 9.160 ( 23.641 23.641 0.000) 33.433 11.556 ( 11.168 11.168 0.000) 15.794 11.829 ( -0.482 -0.482 0.000) 0.682 13.092 ( -4.580 -4.580 0.000) 6.477 13.602 ( -7.828 -7.828 0.000) 11.070 13.818 ( -6.007 -6.007 0.000) 8.494 13.976 ( 10.413 10.413 0.000) 14.727 15.824 ( -3.507 -3.507 0.000) 4.960 16.149 ( 2.130 2.130 0.000) 3.012 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 17.963 7.735 0.000) 19.557 0.981 ( 25.015 -4.612 0.000) 25.436 1.807 ( 18.588 13.578 0.000) 23.019 1.860 ( 1.527 0.704 0.000) 1.681 2.046 ( 8.714 7.795 0.000) 11.691 2.050 ( 5.466 10.140 0.000) 11.519 2.443 ( 13.502 0.863 0.000) 13.529 2.500 ( 8.607 8.731 0.000) 12.260 3.042 ( -1.338 -0.926 0.000) 1.627 3.399 ( 7.212 10.384 0.000) 12.643 3.894 ( 9.427 -0.433 0.000) 9.437 5.025 ( -14.020 -4.359 0.000) 14.682 8.315 ( 18.733 -18.124 0.000) 26.065 8.508 ( 4.916 -20.231 0.000) 20.820 8.974 ( -6.464 -4.384 0.000) 7.810 9.657 ( 24.987 20.332 0.000) 32.214 11.787 ( 12.157 16.986 0.000) 20.888 11.814 ( -1.028 3.431 0.000) 3.581 12.995 ( -4.807 -10.259 0.000) 11.329 13.423 ( -10.349 -12.735 0.000) 16.410 13.705 ( -5.717 -10.215 0.000) 11.707 14.211 ( 12.799 14.665 0.000) 19.465 15.680 ( -9.573 -1.130 0.000) 9.639 16.142 ( -3.131 10.726 0.000) 11.173 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 19.723 5.229 0.000) 20.405 1.433 ( 19.377 -3.050 0.000) 19.616 1.875 ( 0.150 1.089 0.000) 1.099 1.969 ( 3.503 4.469 0.000) 5.678 2.154 ( 5.121 10.417 0.000) 11.608 2.371 ( 17.852 4.676 0.000) 18.454 2.632 ( 4.244 9.053 0.000) 9.998 2.728 ( 13.674 -1.022 0.000) 13.712 3.027 ( -0.605 1.955 0.000) 2.046 3.562 ( 10.575 11.237 0.000) 15.431 4.141 ( 14.334 -1.193 0.000) 14.383 4.770 ( -10.565 -1.562 0.000) 10.680 8.490 ( -9.881 -6.938 0.000) 12.073 8.779 ( 26.571 -26.293 0.000) 37.381 9.015 ( 13.209 -31.149 0.000) 33.834 10.134 ( 22.570 13.207 0.000) 26.150 11.787 ( -1.718 9.041 0.000) 9.203 12.024 ( 10.891 17.324 0.000) 20.463 12.916 ( -2.830 -16.173 0.000) 16.419 13.185 ( -13.696 -15.778 0.000) 20.894 13.586 ( -6.016 -10.599 0.000) 12.187 14.467 ( 12.460 17.318 0.000) 21.334 15.470 ( -11.245 -0.843 0.000) 11.276 16.034 ( -7.286 16.750 0.000) 18.266 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 19.595 4.136 0.000) 20.027 1.723 ( 9.472 3.843 0.000) 10.222 1.876 ( 0.106 1.240 0.000) 1.245 2.052 ( 5.502 0.925 0.000) 5.579 2.250 ( 4.440 11.076 0.000) 11.932 2.602 ( 2.937 0.957 0.000) 3.089 2.734 ( 8.915 6.741 0.000) 11.176 2.937 ( 6.481 -0.883 0.000) 6.541 3.001 ( -2.067 3.937 0.000) 4.447 3.836 ( 16.084 9.231 0.000) 18.545 4.425 ( 13.449 -0.675 0.000) 13.466 4.634 ( -2.757 -1.565 0.000) 3.171 8.220 ( -14.881 -0.303 0.000) 14.884 9.327 ( 27.475 -29.152 0.000) 40.059 9.378 ( 20.486 -45.459 0.000) 49.862 10.544 ( 18.498 1.755 0.000) 18.581 11.753 ( -1.352 15.393 0.000) 15.453 12.193 ( 5.845 12.675 0.000) 13.958 12.879 ( -1.849 -23.519 0.000) 23.592 12.880 ( -16.815 -16.930 0.000) 23.861 13.492 ( -2.429 -6.550 0.000) 6.986 14.691 ( 9.811 19.036 0.000) 21.415 15.240 ( -11.737 -0.263 0.000) 11.740 15.873 ( -8.419 21.132 0.000) 22.747 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 2.688 7.880 0.000) 8.326 1.882 ( 0.563 1.046 0.000) 1.188 1.918 ( 17.293 3.972 0.000) 17.743 2.173 ( 5.649 -0.809 0.000) 5.706 2.325 ( 2.927 12.492 0.000) 12.830 2.605 ( -0.679 5.810 0.000) 5.849 2.888 ( 4.126 0.140 0.000) 4.128 2.965 ( -0.098 5.286 0.000) 5.287 2.978 ( -1.920 -0.301 0.000) 1.944 4.148 ( 13.943 6.512 0.000) 15.389 4.644 ( 2.752 -2.423 0.000) 3.666 4.653 ( 9.091 -0.148 0.000) 9.092 7.950 ( -11.414 0.309 0.000) 11.419 9.761 ( 16.760 -46.331 0.000) 49.269 9.829 ( 21.852 -28.587 0.000) 35.983 10.862 ( 13.181 -15.426 0.000) 20.291 11.750 ( 1.637 21.421 0.000) 21.483 12.270 ( 2.582 7.127 0.000) 7.580 12.528 ( -18.136 -15.096 0.000) 23.597 12.797 ( -6.584 -33.572 0.000) 34.212 13.518 ( 4.546 -0.441 0.000) 4.567 14.850 ( 6.061 20.140 0.000) 21.033 15.017 ( -10.137 1.473 0.000) 10.244 15.719 ( -6.549 24.167 0.000) 25.038 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.578 8.638 0.000) 8.657 1.892 ( 0.324 0.878 0.000) 0.936 2.196 ( 8.947 4.556 0.000) 10.040 2.251 ( 1.987 -0.885 0.000) 2.175 2.361 ( 0.659 13.366 0.000) 13.382 2.596 ( -0.129 8.381 0.000) 8.382 2.891 ( -0.923 -0.338 0.000) 0.983 2.906 ( -3.503 -0.413 0.000) 3.527 3.009 ( 1.900 3.951 0.000) 4.384 4.348 ( 5.438 4.897 0.000) 7.318 4.699 ( 1.874 -2.818 0.000) 3.384 4.776 ( 3.136 0.195 0.000) 3.142 7.790 ( -4.238 0.085 0.000) 4.238 10.000 ( 6.449 -41.168 0.000) 41.670 10.145 ( 8.753 -26.492 0.000) 27.901 11.050 ( 5.172 -32.555 0.000) 32.964 11.835 ( 6.277 24.254 0.000) 25.053 12.195 ( -13.369 -10.658 0.000) 17.098 12.313 ( 1.656 7.941 0.000) 8.111 12.663 ( -4.974 -43.731 0.000) 44.013 13.613 ( 3.348 0.950 0.000) 3.481 14.864 ( -4.394 3.543 0.000) 5.645 14.930 ( 2.029 20.684 0.000) 20.783 15.627 ( -2.469 25.790 0.000) 25.907 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 14.034 14.034 0.000) 19.847 1.070 ( 13.413 13.413 0.000) 18.969 1.886 ( 1.506 1.506 0.000) 2.129 2.092 ( 11.596 11.596 0.000) 16.400 2.150 ( 6.044 6.044 0.000) 8.547 2.270 ( 9.988 9.988 0.000) 14.126 2.501 ( 6.397 6.397 0.000) 9.046 2.689 ( 6.930 6.930 0.000) 9.801 3.077 ( 4.942 4.942 0.000) 6.988 3.634 ( 11.686 11.686 0.000) 16.527 3.923 ( 4.999 4.999 0.000) 7.070 4.896 ( -8.292 -8.292 0.000) 11.727 8.108 ( -0.676 -0.676 0.000) 0.956 8.194 ( -9.569 -9.569 0.000) 13.533 8.849 ( -8.942 -8.942 0.000) 12.646 9.998 ( 13.831 13.831 0.000) 19.559 11.913 ( 6.066 6.066 0.000) 8.579 12.134 ( 16.498 16.498 0.000) 23.332 12.743 ( -13.858 -13.858 0.000) 19.598 13.142 ( -15.277 -15.277 0.000) 21.605 13.526 ( -7.742 -7.742 0.000) 10.949 14.531 ( 16.684 16.684 0.000) 23.595 15.579 ( -7.733 -7.733 0.000) 10.936 16.326 ( 5.934 5.934 0.000) 8.391 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 17.488 10.739 0.000) 20.522 1.427 ( 20.067 4.212 0.000) 20.504 1.907 ( 0.432 1.815 0.000) 1.866 2.153 ( 0.956 12.431 0.000) 12.468 2.407 ( 13.238 0.447 0.000) 13.246 2.412 ( 5.615 14.554 0.000) 15.600 2.709 ( 12.475 -0.483 0.000) 12.484 2.755 ( 1.373 1.813 0.000) 2.275 3.179 ( 3.055 11.736 0.000) 12.127 3.837 ( 10.188 15.424 0.000) 18.485 4.131 ( 14.424 1.137 0.000) 14.469 4.719 ( -8.598 -3.569 0.000) 9.310 8.144 ( 3.738 -24.493 0.000) 24.777 8.271 ( 15.635 -20.861 0.000) 26.070 8.616 ( -13.716 -11.087 0.000) 17.637 10.223 ( 9.101 -2.262 0.000) 9.378 12.033 ( 5.451 14.325 0.000) 15.327 12.349 ( -2.688 5.072 0.000) 5.740 12.539 ( 0.761 -11.180 0.000) 11.206 12.820 ( -16.924 -20.280 0.000) 26.414 13.394 ( -5.205 -8.721 0.000) 10.156 14.852 ( 15.117 20.016 0.000) 25.083 15.404 ( -9.465 -5.053 0.000) 10.729 16.370 ( -1.072 14.397 0.000) 14.437 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 18.689 8.843 0.000) 20.676 1.796 ( 15.778 4.182 0.000) 16.323 1.909 ( -0.008 1.931 0.000) 1.931 2.174 ( 1.390 10.608 0.000) 10.699 2.526 ( 5.889 15.411 0.000) 16.498 2.612 ( 6.709 0.631 0.000) 6.739 2.798 ( 3.732 0.024 0.000) 3.732 2.921 ( 7.518 -0.391 0.000) 7.528 3.181 ( -2.011 11.981 0.000) 12.149 4.074 ( 13.149 13.890 0.000) 19.127 4.425 ( 14.046 1.311 0.000) 14.108 4.590 ( -3.740 -2.844 0.000) 4.698 8.184 ( -8.931 -4.789 0.000) 10.134 8.465 ( 7.770 -43.598 0.000) 44.285 8.672 ( 23.328 -33.026 0.000) 40.434 10.356 ( 3.919 -16.728 0.000) 17.181 12.101 ( 0.049 14.723 0.000) 14.723 12.130 ( -13.107 -27.087 0.000) 30.092 12.496 ( -13.954 -18.781 0.000) 23.397 12.635 ( 1.780 7.865 0.000) 8.064 13.349 ( 1.361 -8.093 0.000) 8.207 15.118 ( 11.477 22.170 0.000) 24.965 15.218 ( -8.879 -1.336 0.000) 8.979 16.309 ( -4.347 20.138 0.000) 20.602 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.303 1.751 0.000) 1.777 2.021 ( 6.575 9.768 0.000) 11.775 2.040 ( 17.351 8.098 0.000) 19.148 2.220 ( 3.371 6.417 0.000) 7.249 2.636 ( 4.810 17.186 0.000) 17.846 2.696 ( 2.980 3.401 0.000) 4.522 2.875 ( 2.484 -1.042 0.000) 2.693 2.982 ( -1.311 1.365 0.000) 1.893 3.138 ( -1.415 10.643 0.000) 10.737 4.326 ( 11.223 10.897 0.000) 15.643 4.575 ( 1.670 -4.411 0.000) 4.716 4.664 ( 9.536 1.630 0.000) 9.674 7.925 ( -12.664 -4.713 0.000) 13.513 8.786 ( 19.688 -48.645 0.000) 52.478 9.145 ( 22.635 -37.326 0.000) 43.653 10.359 ( -3.927 -30.955 0.000) 31.203 11.877 ( -12.007 -39.957 0.000) 41.722 11.980 ( -10.378 -12.261 0.000) 16.064 12.352 ( -1.294 9.551 0.000) 9.638 12.583 ( -5.275 6.004 0.000) 7.993 13.432 ( 5.566 -7.586 0.000) 9.409 15.063 ( -6.362 3.573 0.000) 7.296 15.302 ( 6.956 23.340 0.000) 24.355 16.220 ( -4.153 23.589 0.000) 23.951 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 0.205 1.554 0.000) 1.567 2.087 ( 1.120 13.185 0.000) 13.233 2.282 ( 1.922 4.123 0.000) 4.549 2.326 ( 9.529 8.248 0.000) 12.603 2.704 ( 1.750 19.206 0.000) 19.286 2.749 ( 2.003 6.160 0.000) 6.478 2.881 ( -1.004 -0.548 0.000) 1.144 2.907 ( -4.205 1.463 0.000) 4.452 3.133 ( 0.345 8.178 0.000) 8.185 4.488 ( 4.421 8.884 0.000) 9.923 4.618 ( 1.622 -5.328 0.000) 5.569 4.793 ( 3.332 1.843 0.000) 3.807 7.743 ( -4.926 -7.333 0.000) 8.834 9.137 ( 12.199 -41.876 0.000) 43.616 9.496 ( 10.461 -36.605 0.000) 38.071 10.231 ( -6.364 -46.370 0.000) 46.805 11.684 ( -6.031 -48.562 0.000) 48.935 11.815 ( -4.655 -20.967 0.000) 21.477 12.354 ( 0.430 20.294 0.000) 20.299 12.491 ( -2.878 4.809 0.000) 5.605 13.520 ( 2.564 -9.237 0.000) 9.587 14.975 ( -2.311 7.642 0.000) 7.984 15.394 ( 2.305 23.825 0.000) 23.937 16.160 ( -1.653 25.222 0.000) 25.276 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 14.895 14.895 0.000) 21.064 1.616 ( 13.929 13.929 0.000) 19.699 1.936 ( 0.956 0.956 0.000) 1.352 2.411 ( 6.170 6.170 0.000) 8.726 2.414 ( 6.870 6.870 0.000) 9.715 2.694 ( 11.239 11.239 0.000) 15.894 2.735 ( 5.430 5.430 0.000) 7.680 2.763 ( 0.122 0.122 0.000) 0.173 3.361 ( 4.832 4.832 0.000) 6.834 4.131 ( 12.687 12.687 0.000) 17.942 4.238 ( 10.798 10.798 0.000) 15.271 4.628 ( -5.404 -5.404 0.000) 7.643 7.747 ( -12.962 -12.962 0.000) 18.331 8.025 ( -3.505 -3.505 0.000) 4.956 8.381 ( -14.144 -14.144 0.000) 20.003 10.128 ( -5.833 -5.833 0.000) 8.249 11.977 ( -23.991 -23.991 0.000) 33.928 12.304 ( 11.801 11.801 0.000) 16.689 12.388 ( -22.641 -22.641 0.000) 32.020 12.727 ( 11.202 11.202 0.000) 15.843 13.233 ( -7.181 -7.181 0.000) 10.155 15.229 ( 17.413 17.413 0.000) 24.626 15.295 ( -5.350 -5.350 0.000) 7.566 16.571 ( 5.991 5.991 0.000) 8.472 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 17.091 12.721 0.000) 21.305 1.927 ( 15.933 9.365 0.000) 18.481 1.945 ( 0.156 1.587 0.000) 1.595 2.417 ( 0.163 12.733 0.000) 12.734 2.633 ( 8.703 1.365 0.000) 8.810 2.786 ( 2.577 -0.596 0.000) 2.645 2.807 ( 5.447 10.767 0.000) 12.067 2.956 ( 10.481 5.818 0.000) 11.988 3.379 ( -1.780 6.800 0.000) 7.029 4.358 ( 11.018 13.908 0.000) 17.743 4.502 ( 13.463 6.819 0.000) 15.092 4.524 ( -4.419 -3.783 0.000) 5.817 7.639 ( 0.176 -34.426 0.000) 34.426 8.077 ( -13.647 -9.841 0.000) 16.825 8.116 ( 11.700 -21.255 0.000) 24.263 9.999 ( -8.003 -17.257 0.000) 19.023 11.512 ( -22.502 -31.431 0.000) 38.655 11.915 ( -23.427 -25.933 0.000) 34.947 12.511 ( 8.285 12.501 0.000) 14.997 12.813 ( -3.788 6.924 0.000) 7.892 13.162 ( 1.282 -10.842 0.000) 10.918 15.207 ( -3.269 0.594 0.000) 3.323 15.530 ( 12.700 18.673 0.000) 22.582 16.628 ( 0.361 11.710 0.000) 11.716 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 0.196 1.863 0.000) 1.873 2.202 ( 10.956 9.118 0.000) 14.253 2.233 ( 16.601 11.123 0.000) 19.983 2.418 ( -0.042 12.050 0.000) 12.050 2.756 ( 4.470 2.883 0.000) 5.320 2.855 ( 3.213 -0.932 0.000) 3.345 2.901 ( 2.907 7.001 0.000) 7.581 3.109 ( 4.760 13.317 0.000) 14.142 3.331 ( -2.345 7.884 0.000) 8.225 4.475 ( -0.277 -5.391 0.000) 5.398 4.560 ( 8.844 12.178 0.000) 15.051 4.733 ( 9.294 5.537 0.000) 10.819 7.538 ( -11.710 -38.361 0.000) 40.108 8.082 ( 15.761 -17.373 0.000) 23.457 8.435 ( 18.608 -32.164 0.000) 37.159 9.760 ( -17.136 -26.672 0.000) 31.703 11.092 ( -19.405 -37.101 0.000) 41.869 11.504 ( -16.545 -30.170 0.000) 34.409 12.639 ( 4.666 13.733 0.000) 14.504 12.656 ( -9.357 0.465 0.000) 9.368 13.223 ( 3.119 -13.457 0.000) 13.814 15.167 ( -0.919 6.750 0.000) 6.812 15.731 ( 7.469 19.167 0.000) 20.571 16.610 ( -1.541 15.398 0.000) 15.475 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 0.135 1.896 0.000) 1.901 2.350 ( 3.847 12.168 0.000) 12.762 2.415 ( -0.256 9.497 0.000) 9.500 2.514 ( 9.834 10.413 0.000) 14.323 2.834 ( 3.352 2.174 0.000) 3.995 2.880 ( -0.804 0.990 0.000) 1.275 2.898 ( -2.513 3.065 0.000) 3.964 3.162 ( 1.160 20.848 0.000) 20.880 3.301 ( -0.676 7.857 0.000) 7.886 4.492 ( 1.050 -7.109 0.000) 7.186 4.688 ( 3.477 10.836 0.000) 11.380 4.860 ( 3.279 4.984 0.000) 5.966 7.340 ( -5.863 -35.222 0.000) 35.706 8.512 ( 22.019 -19.275 0.000) 29.264 8.756 ( 10.518 -36.419 0.000) 37.907 9.339 ( -21.473 -39.794 0.000) 45.218 10.784 ( -9.520 -40.273 0.000) 41.383 11.288 ( -5.182 -31.620 0.000) 32.042 12.509 ( -4.283 -2.849 0.000) 5.144 12.700 ( 1.508 14.137 0.000) 14.217 13.264 ( 1.009 -16.250 0.000) 16.281 15.160 ( -0.015 10.511 0.000) 10.511 15.829 ( 2.434 19.292 0.000) 19.445 16.584 ( -0.820 17.152 0.000) 17.172 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 0.836 0.836 0.000) 1.183 2.156 ( 12.793 12.793 0.000) 18.092 2.171 ( 15.083 15.083 0.000) 21.331 2.638 ( 5.326 5.326 0.000) 7.532 2.669 ( 5.660 5.660 0.000) 8.004 2.791 ( 1.350 1.350 0.000) 1.909 2.938 ( 4.733 4.733 0.000) 6.694 3.164 ( 12.403 12.403 0.000) 17.540 3.449 ( 0.833 0.833 0.000) 1.178 4.443 ( -4.190 -4.190 0.000) 5.925 4.605 ( 10.791 10.791 0.000) 15.261 4.685 ( 10.523 10.523 0.000) 14.881 7.085 ( -21.850 -21.850 0.000) 30.901 7.862 ( -4.204 -4.204 0.000) 5.946 7.863 ( -9.300 -9.300 0.000) 13.153 9.694 ( -14.317 -14.317 0.000) 20.248 10.924 ( -27.312 -27.312 0.000) 38.626 11.352 ( -29.061 -29.061 0.000) 41.098 12.727 ( 8.746 8.746 0.000) 12.368 12.879 ( -4.058 -4.058 0.000) 5.739 12.925 ( -8.682 -8.682 0.000) 12.279 15.246 ( 3.181 3.181 0.000) 4.499 15.848 ( 13.162 13.162 0.000) 18.615 16.786 ( 4.711 4.711 0.000) 6.662 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 0.520 1.498 0.000) 1.586 2.398 ( 10.690 10.337 0.000) 14.871 2.475 ( 14.903 13.014 0.000) 19.785 2.651 ( -0.415 10.665 0.000) 10.673 2.813 ( 4.143 2.762 0.000) 4.979 2.840 ( 4.231 -0.488 0.000) 4.259 3.007 ( 1.521 5.307 0.000) 5.520 3.403 ( 10.863 14.263 0.000) 17.929 3.443 ( -0.793 3.650 0.000) 3.735 4.370 ( -2.642 -4.952 0.000) 5.613 4.791 ( 7.798 10.600 0.000) 13.160 4.876 ( 7.930 8.219 0.000) 11.421 6.721 ( -15.501 -39.004 0.000) 41.971 7.827 ( 7.931 -10.396 0.000) 13.075 7.918 ( 8.197 -19.193 0.000) 20.871 9.355 ( -21.799 -14.366 0.000) 26.107 10.441 ( -20.838 -27.734 0.000) 34.690 10.835 ( -20.824 -36.220 0.000) 41.779 12.614 ( -14.068 -4.046 0.000) 14.638 12.860 ( 4.756 8.573 0.000) 9.804 12.901 ( -0.724 -18.490 0.000) 18.504 15.318 ( 3.579 7.959 0.000) 8.727 16.053 ( 7.540 13.195 0.000) 15.197 16.838 ( 1.040 7.842 0.000) 7.911 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 0.213 1.808 0.000) 1.821 2.558 ( 5.119 9.519 0.000) 10.808 2.634 ( -1.336 10.824 0.000) 10.907 2.732 ( 9.477 11.320 0.000) 14.764 2.852 ( 0.806 0.634 0.000) 1.025 2.914 ( 2.020 1.650 0.000) 2.608 2.985 ( -3.110 6.078 0.000) 6.828 3.431 ( -0.332 5.251 0.000) 5.262 3.558 ( 4.087 18.135 0.000) 18.590 4.345 ( -0.247 -7.408 0.000) 7.412 4.902 ( 3.048 10.347 0.000) 10.787 4.985 ( 2.822 7.109 0.000) 7.649 6.489 ( -6.648 -45.572 0.000) 46.054 8.092 ( 6.458 -29.490 0.000) 30.189 8.182 ( 25.910 -17.407 0.000) 31.214 8.809 ( -31.092 -11.839 0.000) 33.269 10.130 ( -8.974 -24.731 0.000) 26.309 10.570 ( -6.101 -40.105 0.000) 40.566 12.399 ( -6.192 -7.496 0.000) 9.723 12.887 ( -0.478 -21.198 0.000) 21.204 12.921 ( 1.497 8.387 0.000) 8.520 15.372 ( 1.505 10.227 0.000) 10.337 16.152 ( 2.421 13.125 0.000) 13.346 16.845 ( 0.022 9.431 0.000) 9.431 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 1.010 1.010 0.000) 1.429 2.593 ( 8.746 8.746 0.000) 12.369 2.736 ( 12.735 12.735 0.000) 18.010 2.809 ( 2.592 2.592 0.000) 3.666 2.850 ( 3.360 3.360 0.000) 4.752 2.861 ( 2.206 2.206 0.000) 3.120 3.105 ( 3.546 3.546 0.000) 5.015 3.493 ( 1.714 1.714 0.000) 2.423 3.664 ( 12.192 12.192 0.000) 17.242 4.283 ( -3.855 -3.855 0.000) 5.452 4.974 ( 7.675 7.675 0.000) 10.854 5.031 ( 6.655 6.655 0.000) 9.412 6.047 ( -28.000 -28.000 0.000) 39.599 7.669 ( -6.601 -6.601 0.000) 9.335 7.730 ( 2.640 2.640 0.000) 3.734 9.107 ( -13.781 -13.781 0.000) 19.490 10.006 ( -15.816 -15.816 0.000) 22.368 10.134 ( -31.137 -31.137 0.000) 44.034 12.516 ( -11.719 -11.719 0.000) 16.574 12.529 ( -10.940 -10.940 0.000) 15.472 12.987 ( 4.453 4.453 0.000) 6.297 15.463 ( 6.129 6.129 0.000) 8.668 16.257 ( 7.431 7.431 0.000) 10.509 16.941 ( 3.056 3.056 0.000) 4.322 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 0.372 1.297 0.000) 1.349 2.727 ( 4.286 7.083 0.000) 8.279 2.807 ( -0.945 5.677 0.000) 5.755 2.877 ( 0.309 2.316 0.000) 2.337 2.934 ( 2.360 0.412 0.000) 2.396 2.952 ( 7.803 10.330 0.000) 12.946 3.123 ( -1.465 6.827 0.000) 6.983 3.516 ( 0.623 3.463 0.000) 3.519 3.868 ( 6.828 12.780 0.000) 14.489 4.216 ( -2.587 -5.011 0.000) 5.640 5.086 ( 3.178 7.771 0.000) 8.396 5.121 ( 2.259 6.096 0.000) 6.501 5.649 ( -10.814 -36.720 0.000) 38.279 7.608 ( -0.839 -18.894 0.000) 18.913 7.938 ( 15.005 -3.527 0.000) 15.414 8.726 ( -21.129 -0.401 0.000) 21.133 9.730 ( -8.853 -42.920 0.000) 43.823 9.806 ( -4.648 -8.473 0.000) 9.664 12.244 ( -8.087 -7.329 0.000) 10.913 12.457 ( -1.870 -20.667 0.000) 20.751 13.044 ( 1.359 4.205 0.000) 4.420 15.548 ( 2.264 7.175 0.000) 7.524 16.354 ( 2.365 7.337 0.000) 7.708 16.976 ( 0.707 4.138 0.000) 4.198 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 0.470 0.470 0.000) 0.665 2.828 ( 2.952 2.952 0.000) 4.175 2.854 ( 0.332 0.332 0.000) 0.469 2.936 ( 1.063 1.063 0.000) 1.504 2.937 ( 1.047 1.047 0.000) 1.481 3.113 ( 4.883 4.883 0.000) 6.906 3.219 ( 2.330 2.330 0.000) 3.295 3.566 ( 1.337 1.337 0.000) 1.891 4.059 ( 6.404 6.404 0.000) 9.056 4.151 ( -2.283 -2.283 0.000) 3.228 5.112 ( -15.152 -15.152 0.000) 21.428 5.198 ( 3.186 3.186 0.000) 4.505 5.208 ( 2.238 2.238 0.000) 3.165 7.352 ( -6.573 -6.573 0.000) 9.295 8.070 ( 13.911 13.911 0.000) 19.673 8.698 ( -5.744 -5.744 0.000) 8.123 8.982 ( -24.928 -24.928 0.000) 35.254 9.737 ( -0.381 -0.381 0.000) 0.539 12.131 ( -5.823 -5.823 0.000) 8.235 12.141 ( -6.613 -6.613 0.000) 9.352 13.096 ( 1.251 1.251 0.000) 1.770 15.647 ( 2.554 2.554 0.000) 3.613 16.449 ( 2.327 2.327 0.000) 3.291 17.025 ( 1.087 1.087 0.000) 1.537 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 17.629) 17.629 0.389 ( 0.000 0.000 17.629) 17.629 0.634 ( 0.000 0.000 28.204) 28.204 1.610 ( 0.000 0.000 -11.278) 11.278 1.610 ( 0.000 0.000 -11.278) 11.278 2.005 ( 0.000 0.000 5.026) 5.026 2.005 ( 0.000 0.000 5.026) 5.026 2.659 ( -0.000 0.000 -12.550) 12.550 3.105 ( 0.000 0.000 0.360) 0.360 3.105 ( -0.000 0.000 0.360) 0.360 3.781 ( 0.000 0.000 4.142) 4.142 5.631 ( 0.000 0.000 -0.008) 0.008 8.103 ( -0.000 -0.000 1.305) 1.305 8.103 ( -0.000 0.000 1.305) 1.305 8.565 ( 0.000 0.000 -1.629) 1.629 8.565 ( -0.000 0.000 -1.629) 1.629 9.188 ( 0.000 0.000 0.743) 0.743 13.171 ( 0.000 0.000 -0.273) 0.273 13.750 ( 0.000 0.000 -0.683) 0.683 13.750 ( 0.000 0.000 -0.683) 0.683 13.955 ( 0.000 0.000 0.840) 0.840 13.955 ( 0.000 0.000 0.840) 0.840 15.153 ( -0.000 0.000 2.969) 2.969 16.135 ( 0.000 0.000 -0.283) 0.283 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 7.376 0.000 14.503) 16.270 0.704 ( 23.364 0.000 9.586) 25.254 1.007 ( 32.050 0.000 11.195) 33.949 1.652 ( 3.953 0.000 -10.797) 11.498 1.752 ( 9.756 0.000 -8.711) 13.079 2.015 ( 1.039 0.000 4.908) 5.017 2.046 ( 4.480 0.000 0.938) 4.577 2.461 ( -2.152 0.000 1.482) 2.613 3.096 ( -0.902 0.000 0.329) 0.960 3.181 ( 5.234 0.000 -0.059) 5.234 3.758 ( 1.737 0.000 0.677) 1.864 5.433 ( -14.765 0.000 3.058) 15.078 8.232 ( 12.705 0.000 1.249) 12.766 8.695 ( 12.884 0.000 -1.539) 12.976 8.736 ( 14.457 0.000 0.358) 14.461 9.160 ( -1.741 0.000 0.777) 1.906 9.783 ( 84.876 0.000 -52.490) 99.795 13.106 ( -15.007 0.000 10.506) 18.319 13.233 ( -31.060 0.000 29.053) 42.530 13.709 ( -4.180 0.000 -0.542) 4.215 13.898 ( 7.970 0.000 7.711) 11.090 13.928 ( -2.632 0.000 0.701) 2.724 15.336 ( 7.714 0.000 -28.015) 29.058 16.085 ( -4.504 0.000 -0.825) 4.579 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 15.314 0.000 3.689) 15.752 1.158 ( 20.876 0.000 5.389) 21.560 1.655 ( 28.701 0.000 -0.309) 28.703 1.751 ( 5.740 0.000 -9.219) 10.860 1.884 ( 5.708 0.000 3.260) 6.574 2.047 ( 2.181 0.000 4.300) 4.822 2.238 ( 13.554 0.000 -6.937) 15.226 2.577 ( 10.618 0.000 3.728) 11.253 3.070 ( -1.716 0.000 0.247) 1.734 3.286 ( 5.320 0.000 0.575) 5.351 3.873 ( 9.824 0.000 -2.275) 10.084 5.109 ( -16.586 0.000 3.100) 16.874 8.590 ( 22.725 0.000 1.092) 22.751 8.854 ( -7.002 0.000 4.782) 8.479 9.062 ( 23.450 0.000 -1.285) 23.486 9.314 ( 19.695 0.000 0.098) 19.696 10.934 ( 39.016 0.000 -27.269) 47.601 12.476 ( -28.161 0.000 31.456) 42.220 13.087 ( -3.325 0.000 -1.453) 3.628 13.584 ( -8.392 0.000 -0.168) 8.394 13.851 ( -5.081 0.000 0.328) 5.092 14.103 ( 11.576 0.000 7.644) 13.872 15.412 ( 0.641 0.000 -21.259) 21.269 15.960 ( -8.119 0.000 -3.128) 8.700 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 19.355 0.000 -1.083) 19.385 1.501 ( 13.149 0.000 2.826) 13.449 1.860 ( 1.276 0.000 -0.637) 1.426 1.877 ( 7.102 0.000 -6.042) 9.324 2.099 ( 2.953 0.000 2.939) 4.166 2.258 ( 21.826 0.000 0.191) 21.827 2.478 ( 9.012 0.000 -3.363) 9.619 2.820 ( 12.829 0.000 4.835) 13.710 3.029 ( -2.342 0.000 0.144) 2.346 3.427 ( 10.057 0.000 -0.832) 10.092 4.124 ( 14.389 0.000 -2.605) 14.623 4.819 ( -11.676 0.000 2.653) 11.974 8.601 ( -16.422 0.000 4.978) 17.160 9.103 ( 27.945 0.000 0.868) 27.959 9.602 ( 30.169 0.000 -0.913) 30.182 9.752 ( 21.829 0.000 1.028) 21.853 11.516 ( 20.498 0.000 -8.272) 22.104 12.043 ( -14.949 0.000 11.907) 19.112 13.048 ( -0.045 0.000 -2.783) 2.784 13.375 ( -12.594 0.000 0.317) 12.598 13.729 ( -7.129 0.000 -0.175) 7.131 14.335 ( 11.350 0.000 6.612) 13.136 15.370 ( -4.792 0.000 -8.085) 9.398 15.770 ( -10.615 0.000 -5.505) 11.957 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 20.302 0.000 -1.658) 20.369 1.679 ( 5.358 0.000 0.435) 5.376 1.874 ( 0.486 0.000 0.925) 1.045 2.035 ( 8.362 0.000 -2.312) 8.676 2.158 ( 2.737 0.000 1.508) 3.124 2.519 ( 3.382 0.000 -4.035) 5.265 2.644 ( 9.538 0.000 0.240) 9.541 2.979 ( -2.630 0.000 0.055) 2.630 3.035 ( 7.556 0.000 6.132) 9.731 3.697 ( 16.097 0.000 -3.391) 16.450 4.409 ( 13.544 0.000 -2.040) 13.697 4.672 ( -2.788 0.000 1.696) 3.263 8.246 ( -18.311 0.000 2.096) 18.430 9.663 ( 27.325 0.000 0.632) 27.332 10.141 ( 16.817 0.000 0.776) 16.834 10.233 ( 32.614 0.000 -0.499) 32.618 11.636 ( -6.711 0.000 3.523) 7.580 12.004 ( 8.993 0.000 -2.337) 9.292 13.084 ( -16.623 0.000 0.793) 16.641 13.106 ( 6.200 0.000 -3.062) 6.915 13.574 ( -8.269 0.000 -0.697) 8.298 14.543 ( 9.281 0.000 6.213) 11.169 15.222 ( -9.938 0.000 -0.717) 9.964 15.560 ( -9.933 0.000 -6.004) 11.607 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 1.919 0.000 -0.242) 1.934 1.881 ( 18.708 0.000 -0.059) 18.708 1.884 ( 0.616 0.000 0.962) 1.142 2.182 ( 5.378 0.000 -0.507) 5.402 2.207 ( 2.662 0.000 0.430) 2.697 2.524 ( -1.208 0.000 -0.215) 1.227 2.771 ( 2.319 0.000 -4.628) 5.177 2.928 ( -2.302 0.000 0.007) 2.302 3.114 ( 1.237 0.000 7.325) 7.429 4.004 ( 13.376 0.000 -6.217) 14.750 4.639 ( 9.103 0.000 -1.253) 9.189 4.692 ( 3.774 0.000 1.508) 4.065 7.912 ( -14.328 0.000 -2.636) 14.569 10.149 ( 20.552 0.000 0.453) 20.557 10.410 ( 10.150 0.000 0.633) 10.169 10.871 ( 30.708 0.000 -0.172) 30.708 11.495 ( -5.826 0.000 -1.074) 5.924 12.158 ( 5.355 0.000 0.597) 5.389 12.720 ( -19.679 0.000 1.199) 19.715 13.279 ( 10.084 0.000 -1.750) 10.234 13.413 ( -7.381 0.000 -1.143) 7.469 14.695 ( 5.897 0.000 6.573) 8.831 15.001 ( -11.311 0.000 0.198) 11.313 15.389 ( -6.967 0.000 -4.056) 8.061 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 0.499 0.000 -0.240) 0.554 1.893 ( 0.279 0.000 0.731) 0.782 2.195 ( 10.849 0.000 3.484) 11.395 2.223 ( 0.650 0.000 0.276) 0.706 2.277 ( 2.264 0.000 -0.320) 2.286 2.493 ( -1.633 0.000 0.756) 1.799 2.748 ( -2.836 0.000 -7.981) 8.470 2.894 ( -0.983 0.000 -0.002) 0.983 3.124 ( 0.222 0.000 7.113) 7.116 4.192 ( 4.937 0.000 -8.245) 9.610 4.759 ( 3.029 0.000 1.227) 3.268 4.769 ( 2.624 0.000 0.045) 2.625 7.709 ( -5.436 0.000 -6.144) 8.203 10.440 ( 7.833 0.000 0.372) 7.842 10.543 ( 3.306 0.000 0.907) 3.428 11.398 ( 19.076 0.000 -0.211) 19.077 11.418 ( -1.925 0.000 -3.429) 3.933 12.222 ( 1.458 0.000 1.909) 2.402 12.344 ( -15.156 0.000 1.652) 15.246 13.303 ( -3.150 0.000 -1.415) 3.453 13.448 ( 5.365 0.000 0.007) 5.365 14.774 ( 2.008 0.000 6.586) 6.885 14.820 ( -5.524 0.000 -0.521) 5.548 15.292 ( -2.577 0.000 -2.527) 3.609 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 6.175 6.175 10.687) 13.802 0.667 ( 10.833 10.833 10.341) 18.483 1.381 ( 25.461 25.461 5.853) 36.480 1.734 ( 5.735 5.735 -11.094) 13.743 1.798 ( 4.702 4.702 -3.686) 7.603 2.083 ( 4.063 4.063 4.651) 7.392 2.085 ( 6.008 6.008 -3.737) 9.282 2.464 ( 2.911 2.911 2.105) 4.624 3.080 ( -2.124 -2.124 -0.170) 3.009 3.255 ( 7.254 7.254 0.534) 10.273 3.769 ( 1.843 1.843 -0.498) 2.654 5.323 ( -10.336 -10.336 3.158) 14.955 8.121 ( 0.690 0.690 1.605) 1.878 8.480 ( -4.402 -4.402 -0.738) 6.269 9.114 ( -3.825 -3.825 1.162) 5.533 9.170 ( 24.794 24.794 0.788) 35.074 10.488 ( 46.415 46.415 -40.850) 77.314 12.899 ( -24.735 -24.735 41.693) 54.424 13.079 ( -5.023 -5.023 -1.061) 7.182 13.599 ( -7.574 -7.574 -0.241) 10.714 13.827 ( -6.022 -6.022 0.760) 8.550 14.043 ( 10.817 10.817 7.469) 17.023 15.485 ( 8.081 8.081 -28.576) 30.777 16.058 ( -2.261 -2.261 -2.748) 4.216 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 14.464 6.532 2.289) 16.035 1.053 ( 22.592 -4.073 6.144) 23.764 1.788 ( 8.552 10.841 -4.598) 14.553 1.854 ( 4.327 4.209 -1.916) 6.333 1.944 ( 16.694 7.821 0.903) 18.457 2.161 ( 4.806 8.789 3.959) 10.771 2.293 ( 13.576 6.664 -7.387) 16.831 2.603 ( 9.866 3.335 3.608) 11.021 3.036 ( -1.813 -1.970 -0.505) 2.725 3.406 ( 6.991 10.446 0.610) 12.584 3.870 ( 9.050 -0.009 -1.932) 9.254 5.066 ( -14.254 -4.362 3.143) 15.234 8.330 ( 18.463 -17.705 1.341) 25.615 8.525 ( 7.129 -21.298 1.136) 22.488 8.988 ( -7.249 -3.868 1.342) 8.325 9.681 ( 25.210 21.887 1.934) 33.441 11.256 ( 30.719 25.566 -20.124) 44.747 12.422 ( -20.533 -4.551 26.193) 33.592 12.972 ( -5.538 -10.685 -1.880) 12.181 13.428 ( -9.978 -12.579 0.329) 16.059 13.713 ( -5.879 -9.886 0.587) 11.517 14.281 ( 12.661 14.296 6.938) 20.318 15.545 ( -1.802 6.616 -14.487) 16.028 16.004 ( -3.321 5.874 -8.149) 10.580 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 18.880 5.166 -1.178) 19.609 1.470 ( 18.084 -2.639 3.345) 18.580 1.871 ( 1.473 3.295 -2.416) 4.344 1.913 ( 3.835 3.878 -2.512) 6.005 2.184 ( 5.186 8.787 2.314) 10.462 2.393 ( 16.615 5.632 1.597) 17.616 2.534 ( 8.673 8.071 -5.628) 13.116 2.812 ( 10.395 -0.768 4.563) 11.378 3.017 ( -0.099 0.636 -1.026) 1.212 3.555 ( 9.406 11.531 -0.472) 14.888 4.116 ( 14.529 -0.571 -2.064) 14.686 4.803 ( -11.154 -1.623 2.607) 11.569 8.548 ( -10.115 -7.401 4.808) 13.424 8.790 ( 26.382 -26.184 0.949) 37.182 9.005 ( 13.490 -31.266 -0.896) 34.064 10.150 ( 21.660 14.057 1.329) 25.856 11.723 ( 15.044 17.029 -3.701) 23.022 12.127 ( -7.545 8.748 7.085) 13.552 12.877 ( -3.551 -16.413 -3.147) 17.085 13.196 ( -13.376 -15.485 0.802) 20.478 13.590 ( -6.259 -10.175 0.270) 11.949 14.532 ( 12.178 16.714 5.848) 21.491 15.440 ( -8.131 1.823 -3.135) 8.903 15.918 ( -5.394 15.354 -9.322) 18.755 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 20.047 4.412 -1.414) 20.576 1.737 ( 8.408 4.517 1.280) 9.630 1.885 ( 0.439 1.320 0.642) 1.532 2.017 ( 6.763 0.549 -2.735) 7.316 2.267 ( 3.626 10.572 1.363) 11.259 2.611 ( 2.103 3.304 0.184) 3.921 2.681 ( 9.752 6.551 -2.957) 12.115 2.947 ( 1.097 -2.022 0.027) 2.301 3.052 ( 4.220 1.847 3.980) 6.087 3.802 ( 14.606 9.810 -2.752) 17.809 4.405 ( 13.777 -0.165 -1.598) 13.871 4.656 ( -3.180 -1.571 1.683) 3.926 8.245 ( -17.378 -0.331 2.068) 17.504 9.334 ( 27.269 -29.613 0.675) 40.261 9.382 ( 21.154 -45.169 0.251) 49.877 10.538 ( 17.330 1.565 -0.522) 17.408 11.796 ( -2.926 15.534 3.871) 16.275 12.170 ( 6.905 12.970 -2.111) 14.844 12.831 ( -2.993 -23.019 -3.031) 23.410 12.903 ( -14.843 -17.220 0.897) 22.752 13.488 ( -2.939 -6.335 -0.335) 6.991 14.754 ( 9.885 18.356 5.500) 21.562 15.243 ( -11.178 0.065 0.243) 11.181 15.797 ( -6.495 21.222 -6.587) 23.150 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 2.519 8.064 -0.105) 8.449 1.894 ( 0.503 0.984 0.897) 1.423 1.921 ( 18.508 4.085 0.117) 18.953 2.155 ( 6.067 -1.308 -1.414) 6.366 2.327 ( 2.315 11.793 0.240) 12.021 2.620 ( -0.241 6.720 1.229) 6.836 2.811 ( 2.672 4.249 -4.458) 6.713 2.922 ( -2.198 0.027 -0.874) 2.366 3.107 ( 0.894 -0.436 6.141) 6.221 4.082 ( 12.331 7.509 -5.219) 15.351 4.639 ( 9.073 0.132 -0.899) 9.118 4.668 ( 3.594 -2.394 1.416) 4.544 7.921 ( -14.110 0.583 -2.393) 14.323 9.769 ( 16.843 -46.335 0.675) 49.306 9.836 ( 21.750 -28.545 0.604) 35.892 10.837 ( 12.561 -16.037 -2.022) 20.471 11.762 ( 0.653 22.450 1.026) 22.483 12.273 ( 3.522 6.485 0.206) 7.383 12.543 ( -17.941 -15.116 1.286) 23.495 12.780 ( -5.692 -32.869 -1.430) 33.389 13.507 ( 4.592 -0.242 -0.891) 4.684 14.913 ( 5.606 18.442 5.448) 20.031 15.022 ( -9.864 2.371 0.509) 10.158 15.675 ( -5.366 24.247 -3.980) 25.151 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.567 8.585 -0.249) 8.607 1.901 ( 0.230 0.865 0.681) 1.125 2.234 ( 10.495 3.806 2.880) 11.529 2.237 ( 2.426 -1.217 -0.869) 2.850 2.358 ( 0.747 12.386 -0.363) 12.414 2.605 ( -1.383 8.233 0.869) 8.394 2.798 ( -2.276 5.172 -5.788) 8.089 2.885 ( -1.158 -0.759 -0.652) 1.530 3.115 ( 0.293 -0.593 5.718) 5.756 4.256 ( 4.600 6.248 -6.954) 10.419 4.732 ( 2.390 -2.829 1.941) 4.181 4.769 ( 3.238 0.325 -0.549) 3.301 7.720 ( -5.399 0.702 -5.652) 7.848 10.007 ( 6.325 -41.315 0.546) 41.800 10.152 ( 8.722 -26.422 0.511) 27.829 11.018 ( 5.005 -32.062 -2.644) 32.558 11.839 ( 6.277 24.928 0.356) 25.709 12.210 ( -13.376 -11.116 1.295) 17.440 12.330 ( 2.037 7.149 1.332) 7.552 12.656 ( -4.869 -43.008 -0.615) 43.287 13.608 ( 3.657 0.917 -0.414) 3.793 14.852 ( -4.589 3.636 -0.910) 5.925 15.005 ( 1.981 19.976 6.410) 21.073 15.598 ( -2.086 25.648 -2.717) 25.875 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 12.881 12.881 0.004) 18.217 1.136 ( 12.505 12.505 5.896) 18.642 1.901 ( 1.671 1.671 1.371) 2.732 2.012 ( 7.694 7.694 -9.566) 14.488 2.115 ( 10.792 10.792 1.915) 15.382 2.335 ( 8.495 8.495 3.195) 12.431 2.473 ( 10.141 10.141 -2.245) 14.516 2.716 ( 6.026 6.026 2.105) 8.778 3.035 ( 2.746 2.746 -3.445) 5.192 3.643 ( 11.696 11.696 0.730) 16.557 3.906 ( 5.270 5.270 -1.409) 7.585 4.935 ( -8.528 -8.528 3.046) 12.439 8.127 ( -1.013 -1.013 1.640) 2.177 8.207 ( -9.083 -9.083 0.842) 12.872 8.868 ( -8.872 -8.872 1.589) 12.647 10.042 ( 14.035 14.035 3.614) 20.175 11.754 ( 22.136 22.136 -8.234) 32.369 12.346 ( -1.777 -1.777 12.566) 12.815 12.713 ( -14.079 -14.079 -2.391) 20.054 13.148 ( -15.124 -15.124 0.475) 21.393 13.537 ( -7.694 -7.694 0.915) 10.920 14.593 ( 16.188 16.188 5.771) 23.609 15.546 ( -5.058 -5.058 -3.499) 7.963 16.167 ( 7.785 7.785 -12.785) 16.872 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 17.284 10.962 -1.029) 20.493 1.471 ( 18.853 4.357 3.898) 19.738 1.920 ( 0.331 1.810 1.170) 2.181 2.091 ( 2.361 12.214 -5.711) 13.689 2.358 ( 10.643 4.574 -0.713) 11.606 2.491 ( 8.347 9.590 3.448) 13.173 2.689 ( 9.327 4.634 -1.176) 10.481 2.791 ( 3.789 -1.214 2.785) 4.857 3.123 ( 3.950 9.442 -4.966) 11.376 3.836 ( 9.223 15.791 -0.028) 18.287 4.120 ( 14.687 1.738 -0.901) 14.817 4.751 ( -9.123 -3.694 2.474) 10.148 8.165 ( 4.841 -26.339 1.531) 26.824 8.286 ( 14.900 -20.521 1.389) 25.398 8.630 ( -14.449 -10.151 1.161) 17.697 10.251 ( 7.472 -2.199 2.308) 8.123 12.068 ( 8.642 16.235 2.982) 18.632 12.338 ( -5.656 2.049 -0.793) 6.067 12.501 ( -0.529 -10.617 -3.305) 11.132 12.831 ( -16.549 -20.428 0.844) 26.304 13.403 ( -5.496 -8.570 0.738) 10.207 14.904 ( 14.736 19.401 4.684) 24.809 15.402 ( -8.633 -4.392 -0.172) 9.688 16.260 ( 1.503 15.796 -9.305) 18.394 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 19.112 9.237 -0.803) 21.242 1.818 ( 14.844 4.487 2.056) 15.643 1.921 ( -0.024 1.845 1.051) 2.124 2.133 ( 2.182 10.582 -3.682) 11.415 2.511 ( 5.614 10.562 -0.459) 11.970 2.656 ( 6.331 4.883 3.009) 8.543 2.785 ( 4.063 1.275 -1.131) 4.406 2.932 ( 6.529 0.496 1.026) 6.627 3.155 ( -0.282 8.814 -2.435) 9.149 4.052 ( 12.106 14.517 -1.680) 18.976 4.417 ( 14.182 1.895 -0.611) 14.322 4.611 ( -4.097 -2.815 1.676) 5.246 8.212 ( -12.289 -4.194 2.184) 13.168 8.454 ( 10.167 -44.799 -0.700) 45.944 8.686 ( 22.775 -32.873 1.031) 40.005 10.350 ( 2.406 -16.575 -0.490) 16.756 12.107 ( -11.628 -23.774 -1.472) 26.506 12.141 ( -2.557 10.311 3.006) 11.041 12.509 ( -12.406 -16.997 1.001) 21.067 12.609 ( 2.475 7.504 -2.222) 8.208 13.347 ( 0.706 -8.021 -0.104) 8.053 15.158 ( 8.218 17.921 3.406) 20.008 15.232 ( -5.689 2.159 1.254) 6.213 16.243 ( -2.603 20.903 -5.672) 21.815 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 0.184 1.685 0.783) 1.867 2.027 ( 5.973 9.883 0.615) 11.564 2.042 ( 17.888 8.357 0.134) 19.745 2.193 ( 4.050 6.135 -2.294) 7.701 2.597 ( 3.105 11.911 -1.807) 12.441 2.741 ( 3.381 6.940 2.284) 8.050 2.868 ( 2.519 1.329 -0.525) 2.896 2.984 ( -0.977 4.342 0.162) 4.453 3.138 ( -0.868 5.663 -0.034) 5.729 4.282 ( 10.108 11.975 -3.246) 16.004 4.597 ( 2.098 -4.332 1.493) 5.039 4.659 ( 9.670 1.998 -0.395) 9.882 7.902 ( -14.589 -4.490 -1.900) 15.382 8.795 ( 19.749 -48.491 0.710) 52.363 9.153 ( 22.483 -37.347 0.679) 43.598 10.334 ( -4.294 -30.648 -2.049) 31.015 11.864 ( -11.503 -39.271 -0.923) 40.931 11.997 ( -10.652 -12.971 1.329) 16.837 12.373 ( -1.644 9.946 1.770) 10.235 12.582 ( -4.447 5.982 -0.179) 7.456 13.423 ( 5.554 -7.541 -0.696) 9.391 15.057 ( -6.631 3.513 -0.386) 7.514 15.359 ( 7.023 22.396 4.733) 23.944 16.180 ( -3.252 23.940 -3.496) 24.411 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.132 1.529 0.594) 1.646 2.083 ( 0.948 13.121 -0.274) 13.158 2.261 ( 2.095 4.019 -1.595) 4.804 2.348 ( 10.569 7.469 1.848) 13.073 2.635 ( 0.645 11.523 -3.741) 12.132 2.795 ( 1.248 12.392 1.941) 12.605 2.864 ( -1.600 1.177 -1.337) 2.394 2.931 ( -2.698 4.608 1.806) 5.637 3.134 ( 0.256 4.191 0.049) 4.199 4.425 ( 3.769 10.117 -4.247) 11.601 4.651 ( 2.097 -5.073 1.791) 5.774 4.790 ( 3.398 2.049 -0.225) 3.975 7.692 ( -5.687 -5.992 -4.122) 9.232 9.141 ( 11.911 -42.045 0.360) 43.701 9.502 ( 10.382 -36.707 0.493) 38.150 10.207 ( -6.094 -46.169 -1.974) 46.611 11.680 ( -5.735 -47.281 -0.137) 47.628 11.830 ( -4.673 -21.718 1.135) 22.244 12.368 ( 0.178 20.557 1.128) 20.589 12.498 ( -2.740 4.369 0.544) 5.186 13.514 ( 2.661 -9.351 -0.540) 9.738 14.964 ( -2.475 7.598 -0.930) 8.044 15.453 ( 2.370 22.904 5.000) 23.563 16.131 ( -1.384 25.382 -2.571) 25.550 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 15.195 15.195 -0.574) 21.497 1.655 ( 13.445 13.445 3.584) 19.349 1.947 ( 0.811 0.811 0.888) 1.450 2.318 ( 7.509 7.509 -7.558) 13.034 2.420 ( 5.853 5.853 0.717) 8.309 2.733 ( 11.139 11.139 2.511) 15.952 2.747 ( 1.470 1.470 -0.258) 2.094 2.792 ( 3.816 3.816 4.103) 6.779 3.288 ( 5.287 5.287 -6.458) 9.880 4.137 ( 12.576 12.576 0.556) 17.794 4.228 ( 10.756 10.756 -0.763) 15.230 4.656 ( -5.653 -5.653 2.173) 8.285 7.750 ( -13.445 -13.445 0.114) 19.015 8.040 ( -3.731 -3.731 1.349) 5.446 8.400 ( -14.231 -14.231 1.511) 20.182 10.147 ( -6.718 -6.718 1.487) 9.617 11.953 ( -23.543 -23.543 -1.942) 33.351 12.350 ( 11.458 11.458 4.085) 16.712 12.394 ( -22.794 -22.794 0.487) 32.239 12.690 ( 11.446 11.446 -3.350) 16.530 13.243 ( -7.278 -7.278 0.811) 10.325 15.258 ( 10.648 10.648 2.435) 15.254 15.313 ( 1.025 1.025 1.617) 2.172 16.494 ( 7.625 7.625 -6.569) 12.627 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 17.253 13.105 -0.094) 21.666 1.954 ( 5.287 4.416 1.121) 6.979 1.956 ( 10.159 6.581 2.089) 12.283 2.376 ( 1.128 12.631 -3.949) 13.282 2.598 ( 8.733 1.438 -1.890) 9.050 2.765 ( 1.771 -0.036 -1.473) 2.304 2.866 ( 5.444 8.545 4.401) 11.046 2.983 ( 10.064 6.875 2.074) 12.363 3.326 ( -0.614 6.735 -4.745) 8.261 4.349 ( 10.100 14.577 -0.648) 17.746 4.497 ( 13.108 5.960 -0.201) 14.400 4.548 ( -3.957 -3.111 1.663) 5.301 7.633 ( -0.331 -34.892 -0.523) 34.897 8.083 ( -10.409 -10.849 0.861) 15.059 8.133 ( 7.954 -20.613 1.141) 22.124 9.999 ( -8.820 -16.757 0.022) 18.936 11.499 ( -21.898 -30.861 -1.080) 37.856 11.921 ( -23.392 -26.457 0.448) 35.318 12.545 ( 7.629 12.242 2.972) 14.727 12.796 ( -2.387 7.314 -1.636) 7.866 13.161 ( 0.448 -10.813 -0.039) 10.822 15.203 ( -3.530 0.393 -0.158) 3.555 15.572 ( 12.499 18.024 3.384) 22.193 16.579 ( 1.518 12.587 -4.170) 13.346 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 0.149 1.847 0.701) 1.981 2.205 ( 11.219 9.568 0.538) 14.754 2.245 ( 15.778 11.123 0.876) 19.324 2.392 ( 0.556 12.160 -2.362) 12.400 2.727 ( 4.477 3.589 -1.908) 6.047 2.818 ( 2.803 0.185 -2.479) 3.746 2.953 ( 2.576 3.619 3.709) 5.787 3.133 ( 4.775 14.067 1.853) 14.970 3.298 ( -1.566 7.887 -2.979) 8.575 4.482 ( 0.740 -2.355 0.637) 2.549 4.552 ( 7.420 9.976 -0.751) 12.455 4.732 ( 9.334 5.533 -0.057) 10.851 7.525 ( -11.913 -37.419 -1.061) 39.284 8.085 ( 15.180 -18.296 0.297) 23.776 8.442 ( 18.379 -32.311 0.546) 37.177 9.747 ( -17.665 -25.700 -1.081) 31.204 11.091 ( -18.747 -36.508 -0.040) 41.040 11.513 ( -16.282 -30.499 0.733) 34.581 12.635 ( -4.191 4.555 -0.024) 6.190 12.681 ( -0.631 9.603 1.798) 9.790 13.214 ( 3.043 -13.484 -0.708) 13.842 15.157 ( -1.218 6.481 -0.770) 6.639 15.770 ( 7.461 18.352 3.305) 20.085 16.579 ( -0.919 15.881 -2.697) 16.134 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.099 1.948 0.614) 2.045 2.344 ( 3.354 12.073 -0.378) 12.536 2.398 ( 0.131 9.841 -1.365) 9.937 2.526 ( 10.077 10.194 0.959) 14.366 2.789 ( 1.367 5.572 -3.049) 6.497 2.843 ( -0.275 0.420 -2.091) 2.150 2.956 ( -1.403 0.105 3.406) 3.685 3.185 ( 0.974 20.229 1.674) 20.321 3.279 ( -0.337 8.383 -1.924) 8.608 4.505 ( 1.158 -6.319 1.160) 6.528 4.670 ( 3.319 10.931 -1.598) 11.535 4.860 ( 3.288 5.011 -0.020) 5.994 7.322 ( -6.019 -33.616 -1.431) 34.181 8.508 ( 21.963 -19.731 -0.276) 29.526 8.759 ( 10.391 -36.643 0.229) 38.088 9.317 ( -21.816 -39.476 -1.717) 45.136 10.795 ( -9.137 -39.676 0.880) 40.724 11.301 ( -5.054 -31.567 1.090) 31.987 12.506 ( -4.191 -3.176 -0.258) 5.265 12.721 ( 1.282 14.397 1.747) 14.559 13.255 ( 1.007 -16.361 -0.736) 16.409 15.146 ( -0.120 10.288 -1.155) 10.353 15.869 ( 2.447 18.339 3.359) 18.804 16.560 ( -0.631 17.483 -2.049) 17.614 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.869 0.869 0.702) 1.416 2.177 ( 15.291 15.291 0.442) 21.629 2.181 ( 12.564 12.564 2.370) 17.925 2.598 ( 6.415 6.415 -5.762) 10.748 2.632 ( 5.053 5.053 -0.397) 7.157 2.772 ( 1.276 1.276 -1.610) 2.419 2.973 ( 4.141 4.141 3.133) 6.642 3.200 ( 12.186 12.186 2.666) 17.439 3.405 ( 1.626 1.626 -3.784) 4.427 4.460 ( -4.227 -4.227 1.471) 6.156 4.606 ( 10.646 10.646 0.108) 15.056 4.677 ( 10.505 10.505 -0.649) 14.871 7.077 ( -21.655 -21.655 -0.660) 30.632 7.863 ( -10.137 -10.137 0.063) 14.336 7.871 ( -4.376 -4.376 0.654) 6.223 9.705 ( -13.830 -13.830 0.947) 19.581 10.923 ( -26.708 -26.708 -0.122) 37.771 11.351 ( -29.214 -29.214 -0.109) 41.315 12.750 ( 7.374 7.374 1.929) 10.605 12.868 ( -2.640 -2.640 -1.006) 3.867 12.929 ( -8.883 -8.883 0.322) 12.566 15.236 ( 2.830 2.830 -0.732) 4.068 15.879 ( 12.755 12.755 2.544) 18.217 16.753 ( 5.406 5.406 -2.795) 8.141 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.533 1.576 0.758) 1.828 2.413 ( 10.027 10.861 1.425) 14.850 2.484 ( 14.873 12.792 0.758) 19.632 2.627 ( 0.412 10.912 -2.186) 11.137 2.787 ( 5.811 2.564 -2.166) 6.710 2.815 ( 3.219 0.094 -1.860) 3.719 3.031 ( 1.015 4.892 2.045) 5.399 3.410 ( 1.464 6.110 -1.788) 6.532 3.434 ( 8.647 11.931 1.442) 14.805 4.385 ( -2.826 -5.049 1.199) 5.909 4.786 ( 7.544 10.940 -0.394) 13.295 4.872 ( 8.129 8.072 -0.288) 11.460 6.720 ( -15.141 -38.597 -0.111) 41.461 7.813 ( 7.447 -11.400 -1.127) 13.664 7.922 ( 7.908 -19.240 0.288) 20.804 9.368 ( -22.201 -12.851 1.078) 25.675 10.451 ( -20.238 -27.228 0.861) 33.937 10.837 ( -20.257 -36.518 0.213) 41.761 12.603 ( -13.820 -4.082 -0.798) 14.432 12.875 ( 2.208 -4.942 0.587) 5.445 12.907 ( 1.337 -5.052 1.122) 5.345 15.302 ( 3.314 7.631 -1.301) 8.421 16.078 ( 7.315 12.527 2.039) 14.649 16.816 ( 1.455 8.289 -1.857) 8.618 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.204 1.916 0.754) 2.069 2.560 ( 4.638 10.219 0.260) 11.226 2.618 ( -0.867 10.689 -1.314) 10.805 2.744 ( 9.183 11.442 0.958) 14.702 2.841 ( 1.140 1.299 -0.886) 1.942 2.886 ( 2.139 1.909 -2.264) 3.653 3.004 ( -3.076 5.781 1.561) 6.732 3.409 ( -0.107 5.459 -1.745) 5.732 3.576 ( 3.742 17.595 1.398) 18.043 4.357 ( -0.285 -7.716 1.016) 7.788 4.895 ( 2.989 10.812 -0.621) 11.235 4.983 ( 2.876 7.037 -0.092) 7.603 6.492 ( -6.535 -44.939 0.279) 45.413 8.090 ( 6.346 -29.778 -0.190) 30.447 8.164 ( 25.584 -18.435 -1.526) 31.571 8.812 ( -31.351 -9.995 0.226) 32.907 10.151 ( -8.623 -24.337 1.690) 25.875 10.584 ( -5.677 -40.026 1.221) 40.445 12.390 ( -6.174 -7.659 -0.692) 9.862 12.876 ( -0.395 -21.051 -0.874) 21.073 12.948 ( 1.275 8.381 2.162) 8.749 15.352 ( 1.414 9.910 -1.623) 10.142 16.173 ( 2.349 12.293 1.817) 12.646 16.828 ( 0.156 9.782 -1.406) 9.884 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 1.063 1.063 0.874) 1.740 2.612 ( 8.580 8.580 1.693) 12.252 2.737 ( 11.341 11.341 -0.013) 16.039 2.808 ( 3.951 3.951 0.095) 5.589 2.813 ( 4.202 4.202 -3.148) 6.724 2.851 ( 2.858 2.858 -0.835) 4.127 3.124 ( 3.496 3.496 1.701) 5.228 3.470 ( 1.879 1.879 -1.969) 3.307 3.682 ( 11.584 11.584 1.424) 16.444 4.293 ( -4.156 -4.156 0.844) 5.937 4.971 ( 7.664 7.664 -0.183) 10.839 5.027 ( 6.789 6.789 -0.255) 9.604 6.054 ( -27.641 -27.641 0.512) 39.094 7.662 ( -5.850 -5.850 -0.582) 8.294 7.709 ( 1.182 1.182 -1.754) 2.423 9.145 ( -13.204 -13.204 3.050) 18.921 10.022 ( -16.066 -16.066 1.476) 22.769 10.137 ( -30.236 -30.236 0.118) 42.760 12.499 ( -11.520 -11.520 -1.361) 16.348 12.525 ( -11.133 -11.133 -0.368) 15.749 13.018 ( 4.362 4.362 2.475) 6.647 15.441 ( 5.875 5.875 -1.815) 8.504 16.271 ( 6.994 6.994 1.112) 9.953 16.927 ( 3.356 3.356 -1.208) 4.897 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.382 1.389 0.923) 1.711 2.740 ( 4.058 7.328 1.095) 8.448 2.795 ( -0.676 6.570 -0.905) 6.666 2.874 ( 0.880 2.182 -0.126) 2.356 2.908 ( 2.882 1.311 -2.051) 3.772 2.970 ( 6.977 10.105 1.255) 12.344 3.146 ( -1.129 7.068 1.903) 7.406 3.495 ( 0.648 3.360 -1.834) 3.882 3.875 ( 6.489 12.205 0.575) 13.835 4.221 ( -2.789 -5.433 0.370) 6.118 5.084 ( 3.234 7.906 -0.142) 8.543 5.120 ( 2.284 6.169 -0.099) 6.579 5.661 ( -10.649 -36.464 0.971) 38.000 7.599 ( -0.991 -19.174 -0.666) 19.211 7.907 ( 14.545 -3.864 -2.613) 15.275 8.759 ( -21.325 0.838 2.764) 21.520 9.738 ( -7.801 -41.190 1.118) 41.937 9.840 ( -4.666 -10.034 2.343) 11.311 12.233 ( -8.047 -7.366 -0.866) 10.944 12.446 ( -1.903 -20.638 -0.892) 20.745 13.073 ( 1.324 4.291 2.410) 5.096 15.523 ( 2.171 6.915 -2.122) 7.552 16.361 ( 2.213 6.771 0.630) 7.151 16.965 ( 0.811 4.393 -0.868) 4.551 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.505 0.505 1.026) 1.249 2.841 ( 2.865 2.865 1.088) 4.195 2.862 ( 0.753 0.753 0.622) 1.234 2.925 ( 1.397 1.397 -0.976) 2.203 2.927 ( 1.151 1.151 -0.701) 1.773 3.130 ( 4.882 4.882 1.423) 7.049 3.245 ( 2.464 2.464 2.302) 4.176 3.543 ( 1.309 1.309 -2.029) 2.746 4.056 ( 6.106 6.106 -0.238) 8.639 4.148 ( -2.536 -2.536 -0.240) 3.595 5.126 ( -15.105 -15.105 1.196) 21.395 5.198 ( 3.256 3.256 0.008) 4.605 5.208 ( 2.275 2.275 0.040) 3.217 7.339 ( -6.706 -6.706 -1.036) 9.540 8.031 ( 13.109 13.109 -3.325) 18.835 8.749 ( -5.625 -5.625 4.142) 8.969 8.999 ( -23.821 -23.821 1.648) 33.729 9.769 ( -0.361 -0.361 2.447) 2.499 12.120 ( -5.732 -5.732 -0.933) 8.160 12.132 ( -6.676 -6.676 -0.805) 9.475 13.127 ( 1.274 1.274 2.509) 3.089 15.617 ( 2.456 2.456 -2.430) 4.240 16.449 ( 2.127 2.127 -0.010) 3.008 17.018 ( 1.179 1.179 -0.573) 1.762 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 0.000 10.602) 10.602 0.708 ( 0.000 0.000 10.602) 10.602 1.122 ( -0.000 -0.000 15.053) 15.053 1.378 ( 0.000 0.000 -8.554) 8.554 1.378 ( -0.000 -0.000 -8.554) 8.554 2.077 ( 0.000 0.000 1.701) 1.701 2.077 ( 0.000 0.000 1.701) 1.701 2.381 ( -0.000 -0.000 -10.297) 10.297 3.112 ( 0.000 0.000 0.223) 0.223 3.112 ( -0.000 -0.000 0.223) 0.223 3.853 ( 0.000 0.000 2.010) 2.010 5.631 ( 0.000 0.000 -0.004) 0.004 8.131 ( 0.000 0.000 0.942) 0.942 8.131 ( 0.000 0.000 0.942) 0.942 8.531 ( -0.000 0.000 -1.142) 1.142 8.531 ( -0.000 0.000 -1.142) 1.142 9.203 ( 0.000 0.000 0.460) 0.460 13.165 ( 0.000 0.000 -0.170) 0.170 13.738 ( -0.000 0.000 -0.364) 0.364 13.738 ( 0.000 0.000 -0.364) 0.364 13.970 ( -0.000 0.000 0.461) 0.461 13.970 ( 0.000 0.000 0.461) 0.461 15.212 ( 0.000 0.000 1.900) 1.900 16.128 ( -0.000 0.000 -0.244) 0.244 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -1.949 0.000 14.701) 14.829 0.922 ( 18.119 0.000 8.674) 20.088 1.119 ( 17.476 0.000 -4.237) 17.982 1.429 ( 4.749 0.000 -8.500) 9.737 1.630 ( 18.713 0.000 -0.403) 18.717 2.084 ( 0.781 0.000 1.634) 1.811 2.137 ( -0.608 0.000 6.567) 6.595 2.343 ( 5.940 0.000 -9.608) 11.296 3.102 ( -0.962 0.000 0.204) 0.983 3.181 ( 5.921 0.000 0.081) 5.922 3.784 ( -2.654 0.000 1.050) 2.854 5.477 ( -13.662 0.000 0.999) 13.698 8.258 ( 12.576 0.000 0.893) 12.607 8.663 ( 13.081 0.000 -1.072) 13.125 8.741 ( 18.381 0.000 0.082) 18.381 9.177 ( -1.250 0.000 0.489) 1.343 9.192 ( 78.025 0.000 -10.568) 78.737 13.122 ( -3.822 0.000 -0.306) 3.834 13.586 ( -18.943 0.000 4.440) 19.457 13.699 ( -3.939 0.000 -0.297) 3.950 13.942 ( -2.870 0.000 0.396) 2.897 14.159 ( 15.286 0.000 11.337) 19.031 14.905 ( -18.564 0.000 -11.945) 22.075 16.075 ( -5.215 0.000 -0.231) 5.221 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 5.758 0.000 3.405) 6.690 1.306 ( 18.425 0.000 7.658) 19.953 1.552 ( 7.488 0.000 -8.798) 11.553 1.581 ( 21.551 0.000 -3.997) 21.919 2.013 ( 16.049 0.000 6.484) 17.309 2.107 ( 1.492 0.000 1.411) 2.053 2.143 ( 7.825 0.000 -2.885) 8.340 2.591 ( 14.872 0.000 -1.120) 14.914 3.074 ( -1.814 0.000 0.153) 1.820 3.299 ( 5.180 0.000 0.405) 5.196 3.833 ( 8.030 0.000 -1.108) 8.106 5.163 ( -16.433 0.000 1.521) 16.503 8.613 ( 22.497 0.000 0.759) 22.510 8.948 ( -5.525 0.000 2.894) 6.237 9.035 ( 23.802 0.000 -0.878) 23.818 9.316 ( 21.261 0.000 0.074) 21.261 10.555 ( 54.488 0.000 -8.748) 55.186 12.937 ( -35.828 0.000 11.684) 37.685 13.053 ( -7.430 0.000 -1.737) 7.631 13.580 ( -7.960 0.000 -0.099) 7.961 13.858 ( -5.519 0.000 0.197) 5.522 14.365 ( 5.854 0.000 16.336) 17.353 14.897 ( 13.676 0.000 -23.504) 27.193 15.923 ( -9.937 0.000 -0.680) 9.961 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 17.000 0.000 -0.701) 17.015 1.580 ( 8.277 0.000 3.936) 9.165 1.751 ( 12.716 0.000 -5.128) 13.711 1.842 ( 5.485 0.000 -0.731) 5.533 2.142 ( 1.932 0.000 1.022) 2.185 2.261 ( 12.380 0.000 0.188) 12.382 2.440 ( 14.807 0.000 -0.550) 14.818 2.891 ( 14.858 0.000 1.619) 14.946 3.032 ( -2.443 0.000 0.089) 2.444 3.414 ( 7.829 0.000 -0.282) 7.834 4.073 ( 14.677 0.000 -1.574) 14.761 4.867 ( -12.387 0.000 1.432) 12.470 8.698 ( -17.643 0.000 3.007) 17.897 9.121 ( 27.679 0.000 0.580) 27.685 9.583 ( 30.601 0.000 -0.608) 30.607 9.772 ( 21.863 0.000 0.632) 21.872 11.402 ( 32.612 0.000 -2.584) 32.714 12.234 ( -29.938 0.000 5.182) 30.383 12.990 ( -0.690 0.000 -1.936) 2.055 13.381 ( -12.085 0.000 0.201) 12.087 13.725 ( -7.669 0.000 -0.113) 7.670 14.504 ( 8.541 0.000 7.320) 11.248 15.145 ( 8.337 0.000 -9.775) 12.847 15.690 ( -13.165 0.000 -1.749) 13.280 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 20.988 0.000 -1.093) 21.017 1.688 ( 3.662 0.000 0.313) 3.675 1.893 ( 0.952 0.000 0.649) 1.152 1.996 ( 10.954 0.000 -1.117) 11.011 2.181 ( 1.862 0.000 0.576) 1.949 2.446 ( 5.662 0.000 -2.046) 6.020 2.659 ( 7.201 0.000 0.594) 7.225 2.980 ( -2.700 0.000 0.034) 2.701 3.141 ( 8.987 0.000 3.031) 9.484 3.629 ( 13.024 0.000 -2.195) 13.207 4.369 ( 14.276 0.000 -1.215) 14.328 4.704 ( -3.543 0.000 0.951) 3.668 8.286 ( -22.587 0.000 1.213) 22.620 9.676 ( 27.094 0.000 0.407) 27.097 10.154 ( 16.359 0.000 0.339) 16.362 10.223 ( 33.024 0.000 -0.326) 33.026 11.732 ( -14.087 0.000 4.495) 14.787 11.935 ( 14.451 0.000 -3.488) 14.866 13.046 ( 6.766 0.000 -1.901) 7.029 13.100 ( -16.158 0.000 0.523) 16.167 13.559 ( -8.788 0.000 -0.463) 8.801 14.687 ( 9.232 0.000 5.499) 10.745 15.193 ( -4.099 0.000 -1.783) 4.470 15.434 ( -11.026 0.000 -4.095) 11.762 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 1.789 0.000 -0.151) 1.795 1.877 ( 21.037 0.000 -0.229) 21.038 1.903 ( 0.257 0.000 0.593) 0.647 2.174 ( 6.840 0.000 -0.205) 6.843 2.213 ( 1.383 0.000 0.158) 1.392 2.509 ( 1.449 0.000 -0.782) 1.647 2.724 ( -0.877 0.000 -0.364) 0.949 2.928 ( -2.327 0.000 0.004) 2.327 3.232 ( 1.046 0.000 3.278) 3.441 3.880 ( 11.031 0.000 -4.000) 11.734 4.615 ( 9.963 0.000 -0.721) 9.989 4.716 ( 3.545 0.000 0.580) 3.592 7.859 ( -18.825 0.000 -1.685) 18.900 10.158 ( 20.417 0.000 0.286) 20.419 10.420 ( 10.361 0.000 0.231) 10.363 10.867 ( 30.919 0.000 -0.115) 30.919 11.478 ( -9.566 0.000 -0.404) 9.575 12.169 ( 7.558 0.000 0.334) 7.565 12.744 ( -19.279 0.000 0.801) 19.296 13.245 ( 11.955 0.000 -1.056) 12.002 13.390 ( -7.769 0.000 -0.764) 7.807 14.849 ( 6.544 0.000 5.992) 8.873 15.003 ( -12.141 0.000 0.024) 12.141 15.286 ( -4.957 0.000 -4.397) 6.626 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.539 0.000 -0.149) 0.559 1.907 ( 0.133 0.000 0.443) 0.462 2.229 ( 0.485 0.000 0.231) 0.537 2.258 ( 15.841 0.000 1.748) 15.937 2.269 ( 2.406 0.000 -0.258) 2.420 2.518 ( -0.834 0.000 1.147) 1.418 2.625 ( -7.614 0.000 -3.150) 8.240 2.894 ( -0.983 0.000 -0.001) 0.983 3.231 ( -0.337 0.000 2.736) 2.756 4.036 ( 4.125 0.000 -4.793) 6.324 4.752 ( 3.580 0.000 -0.416) 3.605 4.785 ( 2.297 0.000 0.295) 2.316 7.590 ( -7.256 0.000 -3.653) 8.124 10.448 ( 7.798 0.000 0.233) 7.801 10.561 ( 3.671 0.000 0.550) 3.712 11.352 ( -3.214 0.000 -2.043) 3.808 11.393 ( 18.745 0.000 -0.139) 18.746 12.259 ( 2.021 0.000 1.111) 2.306 12.377 ( -14.607 0.000 1.094) 14.648 13.274 ( -3.301 0.000 -0.943) 3.434 13.449 ( 6.546 0.000 0.006) 6.546 14.800 ( -6.264 0.000 -0.531) 6.286 14.940 ( 2.201 0.000 6.604) 6.961 15.215 ( -1.911 0.000 -3.946) 4.385 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -3.027 -3.027 7.329) 8.488 0.894 ( 8.143 8.143 8.533) 14.333 1.434 ( 22.085 22.085 -1.663) 31.276 1.510 ( 6.138 6.138 -8.185) 11.931 1.741 ( 11.376 11.376 0.218) 16.089 2.116 ( -1.030 -1.030 4.200) 4.446 2.146 ( 3.653 3.653 1.447) 5.365 2.406 ( 8.162 8.162 -5.254) 12.683 3.076 ( -2.203 -2.203 -0.098) 3.116 3.265 ( 7.390 7.390 0.326) 10.456 3.769 ( -0.237 -0.237 0.234) 0.409 5.373 ( -9.876 -9.876 1.291) 14.026 8.156 ( 0.969 0.969 1.223) 1.837 8.460 ( -3.747 -3.747 -0.798) 5.359 9.139 ( -3.439 -3.439 0.839) 4.935 9.185 ( 26.596 26.596 0.473) 37.616 9.964 ( 55.833 55.833 -10.985) 79.721 13.058 ( -5.724 -5.724 -0.655) 8.121 13.418 ( -21.022 -21.022 9.631) 31.250 13.594 ( -7.238 -7.238 -0.156) 10.237 13.842 ( -6.001 -6.001 0.464) 8.500 14.347 ( 10.660 10.660 20.482) 25.432 14.880 ( 4.600 4.600 -26.260) 27.053 16.031 ( -4.332 -4.332 -0.450) 6.142 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 8.084 3.403 1.757) 8.945 1.198 ( 19.075 -3.150 5.973) 20.235 1.629 ( 6.028 8.573 -6.954) 12.577 1.816 ( 11.852 12.121 -1.248) 16.998 2.030 ( 15.824 3.105 3.867) 16.583 2.180 ( 9.652 6.984 -2.638) 12.202 2.218 ( 4.959 7.589 1.047) 9.126 2.634 ( 12.996 4.411 -0.038) 13.724 3.026 ( -2.574 -3.532 -0.313) 4.382 3.419 ( 6.837 10.474 0.416) 12.515 3.834 ( 7.998 0.407 -1.022) 8.073 5.122 ( -14.267 -4.268 1.574) 14.975 8.361 ( 17.979 -16.799 1.091) 24.630 8.538 ( 10.224 -22.731 0.086) 24.925 9.020 ( -8.039 -3.408 1.153) 8.808 9.719 ( 25.601 24.176 1.183) 35.232 10.975 ( 43.031 33.347 -6.535) 54.830 12.819 ( -32.139 -11.321 10.269) 35.588 12.933 ( -7.711 -11.116 -1.616) 13.625 13.434 ( -9.517 -12.435 0.178) 15.660 13.724 ( -6.134 -9.363 0.377) 11.199 14.502 ( 7.374 10.984 12.173) 17.978 15.135 ( 15.307 18.740 -18.681) 30.569 15.909 ( -7.715 -0.949 -1.651) 7.946 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 17.338 5.128 -0.748) 18.096 1.565 ( 16.263 -2.854 5.139) 17.293 1.745 ( 5.905 6.546 -6.462) 10.931 1.919 ( 1.922 2.970 0.817) 3.631 2.231 ( 4.234 8.041 1.677) 9.241 2.411 ( 13.240 11.549 -0.562) 17.579 2.449 ( 12.938 2.674 -1.460) 13.292 2.889 ( 11.713 -0.336 2.488) 11.979 2.986 ( -0.758 -2.779 -1.577) 3.284 3.549 ( 7.645 11.934 -0.083) 14.173 4.076 ( 14.834 0.451 -1.229) 14.891 4.851 ( -11.890 -1.692 1.416) 12.093 8.644 ( -10.345 -8.092 3.024) 13.477 8.811 ( 25.993 -25.665 0.748) 36.536 8.984 ( 13.862 -31.766 -0.808) 34.668 10.176 ( 20.179 15.380 0.820) 25.386 11.671 ( 27.342 22.438 -1.181) 35.390 12.251 ( -22.538 2.345 3.575) 22.940 12.813 ( -4.331 -16.724 -2.103) 17.404 13.209 ( -13.043 -15.178 0.364) 20.016 13.595 ( -6.671 -9.491 0.175) 11.602 14.677 ( 9.990 14.908 5.946) 18.906 15.335 ( 3.036 11.182 -5.363) 12.768 15.749 ( -7.251 8.827 -4.551) 12.297 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 20.751 4.910 -0.921) 21.343 1.772 ( 4.818 7.302 1.680) 8.908 1.882 ( 4.898 -0.088 -1.067) 5.013 1.972 ( 6.213 -0.798 -0.923) 6.332 2.295 ( 2.521 10.555 0.899) 10.889 2.583 ( 4.711 10.699 -1.563) 11.794 2.666 ( 8.085 1.162 0.469) 8.182 2.941 ( -1.471 -2.532 -0.299) 2.944 3.120 ( 7.955 -1.905 1.882) 8.394 3.749 ( 11.964 11.027 -1.581) 16.347 4.375 ( 14.347 0.672 -0.930) 14.393 4.687 ( -3.911 -1.600 0.938) 4.329 8.285 ( -21.508 -0.376 1.198) 21.545 9.349 ( 27.093 -29.197 0.560) 39.834 9.384 ( 22.065 -45.761 -0.012) 50.803 10.527 ( 15.444 1.336 -0.331) 15.505 11.892 ( -8.777 15.077 3.974) 17.893 12.113 ( 11.865 14.142 -2.682) 18.654 12.772 ( -0.281 -23.802 -1.856) 23.876 12.918 ( -16.123 -16.421 0.426) 23.016 13.481 ( -3.744 -5.934 -0.199) 7.019 14.880 ( 9.923 16.964 4.717) 20.212 15.247 ( -10.063 0.801 0.121) 10.096 15.649 ( -3.532 21.534 -5.374) 22.473 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 2.115 8.458 -0.037) 8.718 1.911 ( 0.509 0.898 0.552) 1.170 1.920 ( 20.090 4.256 -0.167) 20.536 2.128 ( 6.786 -2.323 -0.836) 7.221 2.334 ( 1.442 11.272 0.288) 11.367 2.642 ( 1.882 9.853 0.544) 10.045 2.752 ( 0.261 3.361 -1.044) 3.529 2.904 ( -2.086 -1.324 -0.631) 2.550 3.203 ( 0.963 -2.809 2.560) 3.921 3.982 ( 10.315 9.536 -3.107) 14.387 4.621 ( 9.965 0.712 -0.552) 10.006 4.691 ( 3.184 -2.480 0.584) 4.078 7.873 ( -18.302 1.039 -1.533) 18.395 9.783 ( 16.913 -46.417 0.424) 49.404 9.847 ( 21.655 -28.342 0.331) 35.670 10.797 ( 11.544 -16.885 -1.247) 20.492 11.784 ( -1.119 23.908 0.755) 23.946 12.276 ( 5.110 5.560 0.114) 7.552 12.571 ( -17.837 -15.009 0.990) 23.333 12.749 ( -3.962 -32.053 -1.098) 32.316 13.489 ( 4.618 0.086 -0.560) 4.653 15.010 ( -9.392 2.873 1.354) 9.914 15.059 ( 4.842 16.125 3.577) 17.212 15.579 ( -3.459 24.964 -3.729) 25.477 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 0.553 8.606 -0.146) 8.625 1.914 ( 0.085 0.743 0.403) 0.849 2.217 ( 2.198 -2.206 -0.594) 3.170 2.288 ( 14.574 3.218 1.213) 14.974 2.354 ( 0.807 11.045 0.217) 11.077 2.636 ( -5.182 6.962 1.987) 8.903 2.703 ( -1.451 9.851 -3.105) 10.431 2.868 ( -1.220 -2.003 -0.662) 2.437 3.203 ( -0.241 -2.741 2.240) 3.548 4.128 ( 3.908 8.745 -3.809) 10.308 4.756 ( 2.818 -1.679 0.286) 3.293 4.759 ( 3.008 -0.502 -0.250) 3.060 7.611 ( -7.100 1.645 -3.376) 8.032 10.018 ( 6.156 -41.603 0.353) 42.057 10.161 ( 8.669 -26.297 0.286) 27.690 10.965 ( 4.658 -31.275 -1.679) 31.665 11.846 ( 6.167 26.004 0.266) 26.726 12.239 ( -13.401 -11.604 1.008) 17.755 12.355 ( 2.806 5.710 0.740) 6.405 12.642 ( -4.766 -41.902 -0.504) 42.175 13.599 ( 4.176 0.855 -0.270) 4.271 14.835 ( -5.345 3.593 -0.552) 6.464 15.150 ( 2.435 18.410 5.438) 19.351 15.525 ( -1.581 26.076 -3.198) 26.319 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 11.145 11.145 -0.171) 15.763 1.279 ( 10.848 10.848 5.784) 16.396 1.817 ( 8.669 8.669 -7.046) 14.140 1.934 ( 1.883 1.883 1.271) 2.951 2.153 ( 9.100 9.100 1.224) 12.927 2.378 ( 8.047 8.047 0.977) 11.421 2.428 ( 15.071 15.071 -1.475) 21.365 2.758 ( 7.177 7.177 1.411) 10.248 2.965 ( -1.898 -1.898 -2.295) 3.532 3.658 ( 11.713 11.713 0.441) 16.571 3.878 ( 5.633 5.633 -0.844) 8.011 4.991 ( -8.739 -8.739 1.601) 12.463 8.167 ( -1.361 -1.361 1.737) 2.593 8.213 ( -8.430 -8.430 -0.394) 11.929 8.902 ( -8.821 -8.821 1.196) 12.532 10.112 ( 14.444 14.444 2.136) 20.538 11.635 ( 30.568 30.568 -2.815) 43.321 12.549 ( -13.484 -13.484 5.401) 19.819 12.667 ( -14.399 -14.399 -1.428) 20.413 13.156 ( -14.900 -14.900 0.208) 21.073 13.555 ( -7.635 -7.635 0.566) 10.812 14.746 ( 13.185 13.185 6.743) 19.828 15.424 ( 6.466 6.466 -6.527) 11.235 15.934 ( 4.871 4.871 -6.322) 9.351 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 17.061 11.311 -0.646) 20.480 1.568 ( 16.470 4.532 4.094) 17.566 1.938 ( 2.196 7.098 -1.492) 7.578 1.963 ( 3.088 5.651 -2.933) 7.076 2.362 ( 10.186 3.336 0.414) 10.727 2.544 ( 8.963 10.190 1.390) 13.642 2.671 ( 7.678 9.290 -0.467) 12.061 2.870 ( 4.427 -0.532 4.818) 6.564 2.994 ( 4.721 4.278 -6.558) 9.143 3.837 ( 7.957 16.162 0.074) 18.014 4.103 ( 15.122 2.712 -0.516) 15.372 4.797 ( -9.832 -3.867 1.358) 10.652 8.188 ( 6.262 -28.690 0.524) 29.370 8.318 ( 14.448 -20.357 1.142) 24.989 8.655 ( -16.049 -8.856 0.858) 18.350 10.296 ( 4.895 -2.073 1.414) 5.501 12.130 ( 16.134 20.540 2.017) 26.197 12.337 ( -9.305 0.146 1.203) 9.383 12.419 ( -5.898 -14.035 -3.829) 15.698 12.846 ( -16.121 -20.575 0.402) 26.141 13.418 ( -5.945 -8.337 0.456) 10.250 15.014 ( 13.405 17.783 4.145) 22.652 15.397 ( -6.628 -2.745 -0.218) 7.178 16.061 ( 5.575 18.033 -6.829) 20.072 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 19.717 9.991 -0.493) 22.109 1.873 ( 12.280 4.114 2.387) 13.169 1.950 ( 0.932 2.132 1.818) 2.953 2.037 ( 3.605 10.529 -4.641) 12.058 2.514 ( 5.150 7.903 0.407) 9.442 2.714 ( 5.371 5.919 2.347) 8.330 2.755 ( 4.793 3.912 -1.633) 6.399 2.963 ( 3.411 5.496 1.648) 6.674 3.091 ( 4.236 0.626 -2.796) 5.114 4.022 ( 10.477 15.539 -0.826) 18.759 4.406 ( 14.398 2.788 -0.339) 14.670 4.642 ( -4.759 -2.839 0.911) 5.616 8.252 ( -18.473 -3.698 1.139) 18.874 8.446 ( 14.051 -46.060 -0.098) 48.156 8.704 ( 22.560 -32.781 0.470) 39.797 10.341 ( -0.013 -16.340 -0.297) 16.343 12.076 ( -11.883 -26.807 -0.960) 29.339 12.211 ( -5.752 10.461 2.564) 12.211 12.525 ( -0.504 -1.736 0.230) 1.822 12.559 ( -4.156 -4.422 -1.677) 6.296 13.346 ( -0.347 -7.889 -0.035) 7.897 15.222 ( -7.111 0.786 1.491) 7.308 15.272 ( 9.226 17.639 2.194) 20.027 16.120 ( 0.510 22.598 -4.292) 23.008 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 0.006 1.585 0.491) 1.659 2.043 ( 18.430 8.917 -0.039) 20.474 2.047 ( 3.824 11.295 1.077) 11.974 2.140 ( 6.622 4.409 -2.134) 8.236 2.580 ( 1.749 10.481 -0.050) 10.626 2.765 ( 2.163 1.464 0.131) 2.615 2.864 ( 3.022 8.885 0.137) 9.386 2.986 ( -0.535 9.905 0.032) 9.919 3.136 ( 0.237 -2.902 -0.117) 2.914 4.224 ( 8.991 14.033 -1.658) 16.749 4.620 ( 1.973 -4.444 0.586) 4.897 4.651 ( 9.868 2.579 -0.215) 10.202 7.864 ( -17.546 -4.050 -1.202) 18.047 8.809 ( 19.706 -48.280 0.452) 52.148 9.166 ( 22.282 -37.373 0.383) 43.513 10.294 ( -4.907 -30.175 -1.246) 30.597 11.848 ( -10.536 -38.918 -0.435) 40.321 12.022 ( -11.336 -13.646 0.757) 17.756 12.410 ( -2.354 11.014 1.207) 11.327 12.576 ( -2.819 5.776 -0.286) 6.434 13.409 ( 5.497 -7.469 -0.437) 9.285 15.052 ( -7.528 3.072 -0.092) 8.132 15.459 ( 7.559 20.815 3.444) 22.412 16.101 ( -1.781 24.917 -2.818) 25.139 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 0.007 1.482 0.369) 1.528 2.078 ( 0.636 13.099 -0.168) 13.115 2.231 ( 2.316 3.909 -0.885) 4.629 2.383 ( 13.243 6.391 0.921) 14.733 2.583 ( -1.895 9.629 -0.962) 9.861 2.806 ( 1.595 0.738 -0.674) 1.882 2.847 ( -3.441 13.638 0.036) 14.066 2.964 ( -1.033 11.861 0.956) 11.945 3.134 ( 0.086 -3.286 -0.034) 3.287 4.353 ( 3.465 13.088 -1.986) 13.684 4.673 ( 2.046 -5.455 0.393) 5.839 4.786 ( 3.492 2.379 -0.124) 4.227 7.611 ( -6.845 -3.902 -2.486) 8.262 9.148 ( 11.475 -42.324 0.216) 43.852 9.512 ( 10.253 -36.855 0.280) 38.256 10.168 ( -5.737 -45.786 -1.250) 46.161 11.682 ( -5.143 -46.926 0.169) 47.207 11.849 ( -4.816 -21.314 0.498) 21.857 12.391 ( -0.225 21.222 0.749) 21.236 12.508 ( -2.489 3.471 0.275) 4.280 13.503 ( 2.827 -9.530 -0.345) 9.946 14.945 ( -2.846 7.504 -0.571) 8.046 15.561 ( 2.609 20.983 3.803) 21.484 16.070 ( -0.998 26.102 -2.320) 26.224 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 15.715 15.715 -0.359) 22.228 1.745 ( 12.434 12.434 3.725) 17.975 1.965 ( 0.469 0.469 0.571) 0.876 2.161 ( 8.379 8.379 -5.578) 13.097 2.434 ( 5.513 5.513 0.481) 7.812 2.737 ( -0.277 -0.277 -0.364) 0.535 2.772 ( 11.344 11.344 0.969) 16.072 2.919 ( 4.593 4.593 7.298) 9.770 3.119 ( 6.383 6.383 -8.527) 12.417 4.148 ( 12.402 12.402 0.340) 17.542 4.214 ( 10.797 10.797 -0.402) 15.275 4.696 ( -6.074 -6.074 1.189) 8.671 7.750 ( -14.029 -14.029 -0.062) 19.839 8.069 ( -4.144 -4.144 0.984) 5.943 8.429 ( -14.535 -14.535 0.924) 20.577 10.176 ( -8.150 -8.150 0.918) 11.562 11.916 ( -22.864 -22.864 -1.164) 32.355 12.403 ( -22.978 -22.978 0.253) 32.496 12.458 ( 9.852 9.852 5.447) 14.960 12.596 ( 12.889 12.889 -5.022) 18.907 13.259 ( -7.433 -7.433 0.495) 10.523 15.302 ( -4.146 -4.146 1.100) 5.966 15.359 ( 14.766 14.766 2.141) 20.991 16.354 ( 10.675 10.675 -4.764) 15.831 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 17.797 13.796 -0.004) 22.518 1.968 ( 0.521 1.773 0.424) 1.896 2.019 ( 13.279 9.148 2.779) 16.363 2.276 ( 3.840 11.855 -4.031) 13.097 2.580 ( 7.874 1.225 -0.126) 7.969 2.734 ( 0.611 -0.638 -1.040) 1.365 2.962 ( 6.520 10.881 3.385) 13.129 3.031 ( 7.200 4.331 2.718) 8.831 3.205 ( 2.240 7.593 -5.623) 9.711 4.338 ( 9.190 15.554 -0.271) 18.069 4.495 ( 13.906 6.237 -0.034) 15.241 4.577 ( -5.089 -3.722 0.806) 6.356 7.622 ( -1.011 -35.335 -0.361) 35.352 8.108 ( -12.596 -11.219 1.083) 16.902 8.148 ( 9.162 -21.120 0.182) 23.022 10.000 ( -10.143 -15.945 0.011) 18.898 11.478 ( -20.934 -29.998 -0.649) 36.586 11.929 ( -23.294 -27.273 0.269) 35.868 12.616 ( 6.077 11.807 2.903) 13.593 12.751 ( 0.400 7.956 -2.156) 8.253 13.161 ( -0.923 -10.739 0.019) 10.779 15.204 ( -4.271 -0.214 0.127) 4.279 15.641 ( 12.285 16.959 2.289) 21.066 16.490 ( 3.585 14.300 -2.975) 15.039 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.062 1.819 0.445) 1.874 2.230 ( 12.762 10.468 1.583) 16.581 2.258 ( 12.754 10.598 0.122) 16.583 2.334 ( 2.362 12.713 -2.393) 13.150 2.705 ( 4.254 3.284 -0.016) 5.374 2.766 ( 2.223 0.056 -2.033) 3.013 3.034 ( 1.244 0.699 3.158) 3.466 3.166 ( 4.922 15.133 0.956) 15.942 3.224 ( 0.267 8.916 -3.100) 9.443 4.501 ( 4.121 6.188 1.064) 7.511 4.531 ( 3.358 2.702 -1.130) 4.456 4.731 ( 9.405 5.534 -0.030) 10.913 7.504 ( -12.260 -35.937 -0.647) 37.976 8.091 ( 14.225 -19.770 0.170) 24.356 8.453 ( 18.052 -32.497 0.328) 37.175 9.725 ( -18.508 -24.140 -0.667) 30.426 11.090 ( -17.697 -35.618 -0.013) 39.772 11.527 ( -15.859 -30.982 0.456) 34.808 12.637 ( -7.775 0.458 0.086) 7.789 12.715 ( 2.791 13.711 1.016) 14.029 13.200 ( 2.903 -13.574 -0.459) 13.889 15.143 ( -1.866 5.973 -0.401) 6.271 15.839 ( 7.555 16.827 2.281) 18.586 16.521 ( 0.116 16.926 -1.974) 17.041 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 0.033 2.039 0.381) 2.074 2.341 ( 1.590 12.504 0.112) 12.606 2.370 ( 1.743 9.852 -1.010) 10.056 2.544 ( 11.008 9.785 0.517) 14.737 2.741 ( -0.982 6.904 -1.056) 7.053 2.799 ( 0.896 0.490 -1.578) 1.880 3.021 ( -1.599 -2.489 2.166) 3.667 3.211 ( 0.291 14.723 0.343) 14.730 3.237 ( 0.866 14.753 -1.210) 14.828 4.535 ( 1.313 -6.593 1.333) 6.854 4.631 ( 3.071 12.648 -1.616) 13.115 4.859 ( 3.302 5.049 -0.007) 6.033 7.294 ( -6.274 -31.042 -0.883) 31.682 8.503 ( 21.941 -20.515 -0.169) 30.038 8.764 ( 10.136 -36.971 0.137) 38.335 9.284 ( -22.358 -38.895 -1.048) 44.876 10.812 ( -8.538 -38.825 0.540) 39.756 11.323 ( -4.851 -31.418 0.673) 31.798 12.502 ( -4.139 -3.805 -0.091) 5.623 12.755 ( 1.015 14.948 1.028) 15.017 13.241 ( 1.018 -16.551 -0.467) 16.589 15.123 ( -0.350 9.909 -0.720) 9.942 15.939 ( 2.525 16.511 2.384) 16.872 16.515 ( -0.339 18.310 -1.583) 18.382 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.928 0.928 0.421) 1.379 2.186 ( 15.670 15.670 0.309) 22.163 2.244 ( 12.157 12.157 2.818) 17.422 2.475 ( 7.369 7.369 -4.558) 11.374 2.627 ( 4.494 4.494 -0.083) 6.356 2.738 ( 1.214 1.214 -1.133) 2.058 3.049 ( 2.488 2.488 3.049) 4.656 3.246 ( 12.133 12.133 1.283) 17.206 3.317 ( 3.600 3.600 -3.465) 6.159 4.490 ( -4.501 -4.501 0.985) 6.441 4.608 ( 10.416 10.416 0.069) 14.730 4.663 ( 10.702 10.702 -0.513) 15.144 7.064 ( -21.371 -21.371 -0.395) 30.226 7.864 ( -11.385 -11.385 0.036) 16.101 7.883 ( -4.727 -4.727 0.393) 6.696 9.724 ( -13.038 -13.038 0.588) 18.449 10.920 ( -25.731 -25.731 -0.076) 36.389 11.349 ( -29.465 -29.465 -0.065) 41.670 12.794 ( 1.995 1.995 1.951) 3.430 12.841 ( 2.836 2.836 -1.399) 4.247 12.935 ( -9.203 -9.203 0.198) 13.017 15.224 ( 2.134 2.134 -0.336) 3.037 15.931 ( 12.052 12.052 1.663) 17.126 16.695 ( 6.676 6.676 -1.922) 9.636 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 0.566 1.685 0.469) 1.839 2.455 ( 8.869 11.689 2.366) 14.862 2.495 ( 13.325 12.702 -0.288) 18.412 2.573 ( 4.162 10.820 -2.199) 11.800 2.748 ( 6.255 1.711 -1.004) 6.562 2.780 ( 2.720 1.606 -1.136) 3.357 3.076 ( -0.217 4.108 1.617) 4.420 3.360 ( 1.192 4.913 -1.840) 5.379 3.469 ( 9.654 13.657 1.053) 16.758 4.409 ( -3.130 -5.300 0.750) 6.201 4.778 ( 7.155 11.625 -0.285) 13.653 4.867 ( 8.464 7.808 -0.159) 11.517 6.718 ( -14.558 -37.961 -0.074) 40.657 7.792 ( 6.634 -12.588 -0.637) 14.243 7.927 ( 7.459 -19.726 0.120) 21.089 9.390 ( -22.844 -10.397 0.665) 25.107 10.468 ( -19.291 -26.362 0.532) 32.671 10.841 ( -19.311 -37.056 0.140) 41.787 12.589 ( -13.646 -4.387 -0.419) 14.340 12.875 ( -0.862 -17.898 -0.184) 17.920 12.940 ( 3.870 8.041 1.168) 9.000 15.277 ( 2.785 7.039 -0.772) 7.610 16.119 ( 6.983 11.339 1.335) 13.383 16.777 ( 2.167 9.151 -1.265) 9.489 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 0.189 2.089 0.471) 2.150 2.570 ( 2.887 11.003 0.664) 11.394 2.590 ( 0.808 10.969 -1.100) 11.054 2.762 ( 8.879 11.632 0.536) 14.643 2.824 ( 1.571 2.327 -0.534) 2.858 2.842 ( 2.278 1.998 -1.443) 3.356 3.036 ( -3.147 5.411 1.037) 6.345 3.374 ( 0.319 5.615 -1.139) 5.739 3.601 ( 3.299 17.010 0.722) 17.342 4.377 ( -0.349 -8.292 0.633) 8.324 4.882 ( 2.914 11.647 -0.400) 12.013 4.982 ( 2.953 6.936 -0.046) 7.538 6.498 ( -6.348 -43.921 0.170) 44.378 8.087 ( 6.008 -30.226 -0.089) 30.818 8.133 ( 25.053 -20.085 -1.012) 32.126 8.817 ( -31.556 -7.056 0.205) 32.336 10.184 ( -8.110 -23.660 1.003) 25.032 10.609 ( -4.987 -39.914 0.779) 40.232 12.377 ( -6.161 -7.976 -0.394) 10.086 12.858 ( -0.532 -21.304 -0.536) 21.317 12.990 ( 1.213 8.916 1.312) 9.093 15.320 ( 1.226 9.371 -1.027) 9.507 16.211 ( 2.262 10.799 1.222) 11.101 16.799 ( 0.374 10.501 -0.974) 10.553 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 1.152 1.152 0.537) 1.716 2.660 ( 8.111 8.111 2.688) 11.781 2.734 ( 8.809 8.809 -0.156) 12.458 2.738 ( 5.654 5.654 -3.482) 8.721 2.816 ( 5.964 5.964 0.597) 8.455 2.831 ( 4.375 4.375 -0.862) 6.247 3.162 ( 3.369 3.369 1.310) 4.942 3.427 ( 2.173 2.173 -1.510) 3.424 3.708 ( 10.698 10.698 0.758) 15.148 4.310 ( -4.643 -4.643 0.508) 6.586 4.968 ( 7.669 7.669 -0.088) 10.846 5.022 ( 7.019 7.019 -0.155) 9.927 6.064 ( -27.053 -27.053 0.304) 38.259 7.653 ( -2.549 -2.549 -0.015) 3.605 7.672 ( -3.308 -3.308 -1.428) 4.891 9.205 ( -12.260 -12.260 1.897) 17.442 10.057 ( -15.194 -15.194 1.295) 21.527 10.134 ( -30.020 -30.020 -0.306) 42.456 12.473 ( -11.344 -11.344 -0.795) 16.062 12.518 ( -11.455 -11.455 -0.231) 16.201 13.066 ( 4.374 4.374 1.497) 6.364 15.404 ( 5.407 5.407 -1.135) 7.730 16.293 ( 6.272 6.272 0.706) 8.898 16.902 ( 3.887 3.887 -0.785) 5.553 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 0.402 1.528 0.571) 1.680 2.761 ( 2.025 7.706 0.357) 7.976 2.785 ( 1.415 7.929 0.378) 8.063 2.862 ( 3.045 1.257 -1.631) 3.676 2.874 ( 1.518 2.614 -0.096) 3.024 2.992 ( 6.604 10.628 0.638) 12.529 3.186 ( -0.613 7.840 1.414) 7.990 3.455 ( 0.706 2.858 -1.398) 3.259 3.885 ( 5.959 11.287 0.263) 12.766 4.227 ( -3.135 -6.151 0.206) 6.907 5.081 ( 3.304 8.163 -0.065) 8.807 5.118 ( 2.355 6.296 -0.038) 6.722 5.680 ( -10.375 -36.044 0.597) 37.512 7.586 ( -1.310 -19.658 -0.404) 19.706 7.854 ( 13.825 -4.505 -1.677) 14.637 8.814 ( -21.579 2.811 1.730) 21.830 9.769 ( -6.595 -42.341 1.222) 42.869 9.878 ( -4.214 -8.440 0.965) 9.483 12.216 ( -7.978 -7.477 -0.540) 10.947 12.428 ( -2.007 -20.609 -0.568) 20.714 13.121 ( 1.307 4.487 1.519) 4.914 15.480 ( 1.996 6.468 -1.358) 6.904 16.374 ( 1.976 5.811 0.408) 6.151 16.948 ( 0.984 4.853 -0.558) 4.983 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 0.554 0.554 0.627) 1.003 2.863 ( 2.338 2.338 0.762) 3.394 2.873 ( 1.384 1.384 0.261) 1.975 2.905 ( 2.347 2.347 -0.630) 3.379 2.916 ( 1.271 1.271 -0.230) 1.812 3.158 ( 4.975 4.975 0.835) 7.085 3.299 ( 2.919 2.919 2.093) 4.629 3.494 ( 1.050 1.050 -1.930) 2.435 4.050 ( 5.618 5.618 -0.245) 7.949 4.142 ( -3.013 -3.013 -0.217) 4.266 5.150 ( -15.019 -15.019 0.747) 21.253 5.198 ( 3.368 3.368 0.043) 4.764 5.209 ( 2.351 2.351 0.051) 3.325 7.319 ( -6.932 -6.932 -0.652) 9.825 7.962 ( 11.623 11.623 -2.238) 16.589 8.831 ( -5.430 -5.430 2.586) 8.102 9.038 ( -21.876 -21.876 1.425) 30.971 9.814 ( -0.280 -0.280 1.297) 1.356 12.101 ( -5.599 -5.599 -0.608) 7.941 12.115 ( -6.793 -6.793 -0.527) 9.621 13.177 ( 1.332 1.332 1.611) 2.478 15.568 ( 2.286 2.286 -1.565) 3.592 16.448 ( 1.799 1.799 -0.003) 2.544 17.006 ( 1.332 1.332 -0.357) 1.918 =================== 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 1298.204 1298.204 380.148 -0.000 -0.000 0.000 3/20280 20.0 312.157 312.157 43.202 -0.000 -0.000 0.000 3/20280 30.0 153.991 153.991 18.584 -0.000 -0.000 0.000 3/20280 40.0 97.937 97.937 11.650 -0.000 -0.000 0.000 3/20280 50.0 70.937 70.937 8.451 -0.000 -0.000 0.000 3/20280 60.0 55.142 55.142 6.593 -0.000 -0.000 0.000 3/20280 70.0 44.750 44.750 5.372 -0.000 -0.000 0.000 3/20280 80.0 37.409 37.409 4.509 -0.000 -0.000 0.000 3/20280 90.0 31.980 31.980 3.869 -0.000 -0.000 0.000 3/20280 100.0 27.832 27.832 3.378 -0.000 -0.000 0.000 3/20280 110.0 24.583 24.583 2.993 -0.000 -0.000 0.000 3/20280 120.0 21.984 21.984 2.684 -0.000 -0.000 0.000 3/20280 130.0 19.868 19.868 2.431 -0.000 -0.000 0.000 3/20280 140.0 18.118 18.118 2.221 -0.000 -0.000 0.000 3/20280 150.0 16.649 16.649 2.045 -0.000 -0.000 0.000 3/20280 160.0 15.402 15.402 1.894 -0.000 -0.000 0.000 3/20280 170.0 14.330 14.330 1.765 -0.000 -0.000 0.000 3/20280 180.0 13.400 13.400 1.652 -0.000 -0.000 0.000 3/20280 190.0 12.586 12.586 1.554 -0.000 -0.000 0.000 3/20280 200.0 11.867 11.867 1.466 -0.000 -0.000 0.000 3/20280 210.0 11.228 11.228 1.389 -0.000 -0.000 0.000 3/20280 220.0 10.656 10.656 1.319 -0.000 -0.000 0.000 3/20280 230.0 10.141 10.141 1.256 -0.000 -0.000 0.000 3/20280 240.0 9.675 9.675 1.199 -0.000 -0.000 0.000 3/20280 250.0 9.251 9.251 1.147 -0.000 -0.000 0.000 3/20280 260.0 8.863 8.863 1.100 -0.000 -0.000 0.000 3/20280 270.0 8.508 8.508 1.056 -0.000 -0.000 0.000 3/20280 280.0 8.181 8.181 1.016 -0.000 -0.000 0.000 3/20280 290.0 7.878 7.878 0.979 -0.000 -0.000 0.000 3/20280 300.0 7.598 7.598 0.945 -0.000 -0.000 0.000 3/20280 310.0 7.337 7.337 0.912 -0.000 -0.000 0.000 3/20280 320.0 7.095 7.095 0.883 -0.000 -0.000 0.000 3/20280 330.0 6.868 6.868 0.855 -0.000 -0.000 0.000 3/20280 340.0 6.655 6.655 0.828 -0.000 -0.000 0.000 3/20280 350.0 6.455 6.455 0.804 -0.000 -0.000 0.000 3/20280 360.0 6.268 6.268 0.781 -0.000 -0.000 0.000 3/20280 370.0 6.091 6.091 0.759 -0.000 -0.000 0.000 3/20280 380.0 5.924 5.924 0.738 -0.000 -0.000 0.000 3/20280 390.0 5.766 5.766 0.719 -0.000 -0.000 0.000 3/20280 400.0 5.616 5.616 0.700 -0.000 -0.000 0.000 3/20280 410.0 5.474 5.474 0.683 -0.000 -0.000 0.000 3/20280 420.0 5.340 5.340 0.666 -0.000 -0.000 0.000 3/20280 430.0 5.211 5.211 0.650 -0.000 -0.000 0.000 3/20280 440.0 5.089 5.089 0.635 -0.000 -0.000 0.000 3/20280 450.0 4.973 4.973 0.620 -0.000 -0.000 0.000 3/20280 460.0 4.862 4.862 0.607 -0.000 -0.000 0.000 3/20280 470.0 4.755 4.755 0.593 -0.000 -0.000 0.000 3/20280 480.0 4.654 4.654 0.581 -0.000 -0.000 0.000 3/20280 490.0 4.556 4.556 0.569 -0.000 -0.000 0.000 3/20280 500.0 4.463 4.463 0.557 -0.000 -0.000 0.000 3/20280 510.0 4.374 4.374 0.546 -0.000 -0.000 0.000 3/20280 520.0 4.288 4.288 0.535 -0.000 -0.000 0.000 3/20280 530.0 4.205 4.205 0.525 -0.000 -0.000 0.000 3/20280 540.0 4.126 4.126 0.515 -0.000 -0.000 0.000 3/20280 550.0 4.049 4.049 0.506 -0.000 -0.000 0.000 3/20280 560.0 3.975 3.975 0.497 -0.000 -0.000 0.000 3/20280 570.0 3.904 3.904 0.488 -0.000 -0.000 0.000 3/20280 580.0 3.836 3.836 0.479 -0.000 -0.000 0.000 3/20280 590.0 3.770 3.770 0.471 -0.000 -0.000 0.000 3/20280 600.0 3.706 3.706 0.463 -0.000 -0.000 0.000 3/20280 610.0 3.644 3.644 0.455 -0.000 -0.000 0.000 3/20280 620.0 3.585 3.585 0.448 -0.000 -0.000 0.000 3/20280 630.0 3.527 3.527 0.441 -0.000 -0.000 0.000 3/20280 640.0 3.471 3.471 0.434 -0.000 -0.000 0.000 3/20280 650.0 3.417 3.417 0.427 -0.000 -0.000 0.000 3/20280 660.0 3.364 3.364 0.421 -0.000 -0.000 0.000 3/20280 670.0 3.313 3.313 0.414 -0.000 -0.000 0.000 3/20280 680.0 3.264 3.264 0.408 -0.000 -0.000 0.000 3/20280 690.0 3.216 3.216 0.402 -0.000 -0.000 0.000 3/20280 700.0 3.170 3.170 0.396 -0.000 -0.000 0.000 3/20280 710.0 3.125 3.125 0.391 -0.000 -0.000 0.000 3/20280 720.0 3.081 3.081 0.385 -0.000 -0.000 0.000 3/20280 730.0 3.038 3.038 0.380 -0.000 -0.000 0.000 3/20280 740.0 2.996 2.996 0.375 -0.000 -0.000 0.000 3/20280 750.0 2.956 2.956 0.370 -0.000 -0.000 0.000 3/20280 760.0 2.917 2.917 0.365 -0.000 -0.000 0.000 3/20280 770.0 2.879 2.879 0.360 -0.000 -0.000 0.000 3/20280 780.0 2.841 2.841 0.355 -0.000 -0.000 0.000 3/20280 790.0 2.805 2.805 0.351 -0.000 -0.000 0.000 3/20280 800.0 2.770 2.770 0.346 -0.000 -0.000 0.000 3/20280 810.0 2.735 2.735 0.342 -0.000 -0.000 0.000 3/20280 820.0 2.701 2.701 0.338 -0.000 -0.000 0.000 3/20280 830.0 2.669 2.669 0.334 -0.000 -0.000 0.000 3/20280 840.0 2.637 2.637 0.330 -0.000 -0.000 0.000 3/20280 850.0 2.605 2.605 0.326 -0.000 -0.000 0.000 3/20280 860.0 2.575 2.575 0.322 -0.000 -0.000 0.000 3/20280 870.0 2.545 2.545 0.318 -0.000 -0.000 0.000 3/20280 880.0 2.516 2.516 0.315 -0.000 -0.000 0.000 3/20280 890.0 2.487 2.487 0.311 -0.000 -0.000 0.000 3/20280 900.0 2.460 2.460 0.308 -0.000 -0.000 0.000 3/20280 910.0 2.432 2.432 0.304 -0.000 -0.000 0.000 3/20280 920.0 2.406 2.406 0.301 -0.000 -0.000 0.000 3/20280 930.0 2.380 2.380 0.298 -0.000 -0.000 0.000 3/20280 940.0 2.354 2.354 0.295 -0.000 -0.000 0.000 3/20280 950.0 2.329 2.329 0.291 -0.000 -0.000 0.000 3/20280 960.0 2.305 2.305 0.288 -0.000 -0.000 0.000 3/20280 970.0 2.281 2.281 0.285 -0.000 -0.000 0.000 3/20280 980.0 2.257 2.257 0.282 -0.000 -0.000 0.000 3/20280 990.0 2.235 2.235 0.280 -0.000 -0.000 0.000 3/20280 1000.0 2.212 2.212 0.277 -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 10:53:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|