----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:47:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.873218520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.873218520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.091961169999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.15100693274452 15.999 2 O 0.00000000000000 0.50000000000000 0.84899306725548 15.999 3 O 0.00000000000000 0.50000000000000 0.15100693274452 15.999 4 O 0.50000000000000 0.00000000000000 0.84899306725548 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.27376608558381 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72623391441619 208.980 *7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 *8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.873218520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.873218520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.091961169999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.15100693274452 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.84899306725548 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.15100693274452 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.84899306725548 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.27376608558381 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.72623391441619 208.980 > 6 *7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 7 *8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.619655560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.619655560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.183922339999999 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.07550346637226 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07550346637226 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07550346637226 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07550346637226 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07550346637226 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07550346637226 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07550346637226 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07550346637226 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07550346637226 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57550346637226 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57550346637226 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57550346637226 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57550346637226 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57550346637226 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57550346637226 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57550346637226 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57550346637226 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57550346637226 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42449653362774 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.42449653362774 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.42449653362774 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.42449653362774 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.42449653362774 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.42449653362774 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.42449653362774 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.42449653362774 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.42449653362774 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.92449653362774 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.92449653362774 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.92449653362774 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.92449653362774 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.92449653362774 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.92449653362774 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.92449653362774 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.92449653362774 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.92449653362774 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07550346637226 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07550346637226 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07550346637226 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07550346637226 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07550346637226 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07550346637226 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07550346637226 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07550346637226 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07550346637226 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57550346637226 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57550346637226 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57550346637226 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57550346637226 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57550346637226 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57550346637226 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57550346637226 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57550346637226 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57550346637226 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.42449653362774 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.42449653362774 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.42449653362774 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.42449653362774 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.42449653362774 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.42449653362774 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.42449653362774 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.42449653362774 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.42449653362774 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.92449653362774 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.92449653362774 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.92449653362774 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.92449653362774 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.92449653362774 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.92449653362774 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.92449653362774 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.92449653362774 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.92449653362774 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.13688304279190 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.13688304279190 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.13688304279190 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.13688304279190 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.13688304279190 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.13688304279190 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.13688304279190 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.13688304279190 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.13688304279190 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.63688304279190 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.63688304279190 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.63688304279190 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.63688304279190 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.63688304279190 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.63688304279190 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.63688304279190 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.63688304279190 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.63688304279190 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.36311695720810 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36311695720810 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36311695720810 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36311695720810 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36311695720810 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36311695720810 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36311695720810 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36311695720810 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36311695720810 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86311695720810 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86311695720810 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86311695720810 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86311695720810 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86311695720810 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86311695720810 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86311695720810 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86311695720810 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86311695720810 208.980 > 6 *109 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 7 110 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 7 111 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 7 112 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 7 113 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 7 114 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 7 115 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 7 116 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 7 117 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 7 118 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 7 119 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 7 120 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 7 121 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 7 122 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 7 123 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 7 124 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 7 125 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 7 126 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 7 *127 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 8 128 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 8 129 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 8 130 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 8 131 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 8 132 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 8 133 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 8 134 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 8 135 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 8 136 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 8 137 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 8 138 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 8 139 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 8 140 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 8 141 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 8 142 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 8 143 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 8 144 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5608065 0.0000000 0.0000000 0.0000000 6.5608065 0.0000000 0.0000000 0.0000000 5.6953301 -------------------------- Born effective charges -------------------------- 1 O -2.1718795 0.0000000 0.0000000 0.0000000 -3.8799071 0.0000000 0.0000000 0.0000000 -2.2810413 2 O -3.8799071 0.0000000 0.0000000 0.0000000 -2.1718795 0.0000000 0.0000000 0.0000000 -2.2810413 3 O -3.8799071 0.0000000 0.0000000 0.0000000 -2.1718795 0.0000000 0.0000000 0.0000000 -2.2810413 4 O -2.1718795 0.0000000 0.0000000 0.0000000 -3.8799071 0.0000000 0.0000000 0.0000000 -2.2810413 5 Bi 5.1771133 0.0000000 0.0000000 0.0000000 5.1771133 0.0000000 0.0000000 0.0000000 2.7066144 6 Bi 5.1771133 0.0000000 0.0000000 0.0000000 5.1771133 0.0000000 0.0000000 0.0000000 2.7066144 7 Br -1.9966253 0.0000000 0.0000000 0.0000000 -1.9966253 0.0000000 0.0000000 0.0000000 -1.7798443 8 Tb 3.7459720 0.0000000 0.0000000 0.0000000 3.7459720 0.0000000 0.0000000 0.0000000 5.4907806 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.378 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.439 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 10:47:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:47:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.873218520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.873218520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.091961169999999 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.15100693274452 15.999 2 O 0.00000000000000 0.50000000000000 0.84899306725548 15.999 3 O 0.00000000000000 0.50000000000000 0.15100693274452 15.999 4 O 0.50000000000000 0.00000000000000 0.84899306725548 15.999 5 Bi 0.50000000000000 0.50000000000000 0.27376608558381 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72623391441619 208.980 7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.619655560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.619655560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.183922339999999 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07550346637226 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07550346637226 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07550346637226 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07550346637226 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07550346637226 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07550346637226 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07550346637226 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07550346637226 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07550346637226 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57550346637226 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57550346637226 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57550346637226 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57550346637226 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57550346637226 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57550346637226 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57550346637226 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57550346637226 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57550346637226 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42449653362774 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42449653362774 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42449653362774 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42449653362774 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42449653362774 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42449653362774 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42449653362774 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42449653362774 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42449653362774 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92449653362774 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92449653362774 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92449653362774 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92449653362774 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92449653362774 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92449653362774 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92449653362774 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92449653362774 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92449653362774 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07550346637226 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07550346637226 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07550346637226 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07550346637226 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07550346637226 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07550346637226 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07550346637226 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07550346637226 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07550346637226 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57550346637226 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57550346637226 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57550346637226 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57550346637226 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57550346637226 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57550346637226 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57550346637226 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57550346637226 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57550346637226 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42449653362774 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42449653362774 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42449653362774 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42449653362774 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42449653362774 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42449653362774 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42449653362774 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42449653362774 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42449653362774 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92449653362774 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92449653362774 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92449653362774 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92449653362774 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92449653362774 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92449653362774 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92449653362774 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92449653362774 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92449653362774 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13688304279190 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13688304279190 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13688304279190 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13688304279190 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13688304279190 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13688304279190 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13688304279190 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13688304279190 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13688304279190 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63688304279190 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63688304279190 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63688304279190 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63688304279190 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63688304279190 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63688304279190 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63688304279190 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63688304279190 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63688304279190 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36311695720810 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36311695720810 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36311695720810 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36311695720810 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36311695720810 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36311695720810 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36311695720810 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36311695720810 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36311695720810 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86311695720810 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86311695720810 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86311695720810 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86311695720810 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86311695720810 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86311695720810 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86311695720810 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86311695720810 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86311695720810 208.980 > 91 109 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 109 110 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 109 111 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 109 112 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 109 113 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 109 114 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 109 115 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 109 116 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 109 117 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 109 118 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 109 119 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 109 120 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 109 121 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 109 122 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 109 123 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 109 124 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 109 125 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 109 126 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 109 127 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 127 128 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 127 129 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 127 130 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 127 131 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 127 132 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 127 133 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 127 134 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 127 135 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 127 136 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 127 137 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 127 138 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 127 139 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 127 140 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 127 141 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 127 142 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 127 143 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 127 144 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5608065 0.0000000 0.0000000 0.0000000 6.5608065 0.0000000 0.0000000 0.0000000 5.6953301 -------------------------- Born effective charges -------------------------- 1 O -2.1718795 0.0000000 0.0000000 0.0000000 -3.8799071 0.0000000 0.0000000 0.0000000 -2.2810413 2 O -3.8799071 0.0000000 0.0000000 0.0000000 -2.1718795 0.0000000 0.0000000 0.0000000 -2.2810413 3 O -3.8799071 0.0000000 0.0000000 0.0000000 -2.1718795 0.0000000 0.0000000 0.0000000 -2.2810413 4 O -2.1718795 0.0000000 0.0000000 0.0000000 -3.8799071 0.0000000 0.0000000 0.0000000 -2.2810413 5 Bi 5.1771133 0.0000000 0.0000000 0.0000000 5.1771133 0.0000000 0.0000000 0.0000000 2.7066144 6 Bi 5.1771133 0.0000000 0.0000000 0.0000000 5.1771133 0.0000000 0.0000000 0.0000000 2.7066144 7 Br -1.9966253 0.0000000 0.0000000 0.0000000 -1.9966253 0.0000000 0.0000000 0.0000000 -1.7798443 8 Tb 3.7459720 0.0000000 0.0000000 0.0000000 3.7459720 0.0000000 0.0000000 0.0000000 5.4907806 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:47:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:47:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.873218520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.873218520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.091961169999999 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.15100693274452 15.999 2 O 0.00000000000000 0.50000000000000 0.84899306725548 15.999 3 O 0.00000000000000 0.50000000000000 0.15100693274452 15.999 4 O 0.50000000000000 0.00000000000000 0.84899306725548 15.999 5 Bi 0.50000000000000 0.50000000000000 0.27376608558381 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72623391441619 208.980 7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.619655560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.619655560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.183922339999999 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07550346637226 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07550346637226 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07550346637226 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07550346637226 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07550346637226 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07550346637226 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07550346637226 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07550346637226 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07550346637226 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57550346637226 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57550346637226 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57550346637226 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57550346637226 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57550346637226 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57550346637226 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57550346637226 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57550346637226 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57550346637226 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42449653362774 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42449653362774 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42449653362774 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42449653362774 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42449653362774 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42449653362774 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42449653362774 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42449653362774 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42449653362774 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92449653362774 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92449653362774 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92449653362774 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92449653362774 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92449653362774 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92449653362774 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92449653362774 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92449653362774 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92449653362774 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07550346637226 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07550346637226 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07550346637226 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07550346637226 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07550346637226 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07550346637226 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07550346637226 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07550346637226 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07550346637226 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57550346637226 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57550346637226 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57550346637226 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57550346637226 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57550346637226 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57550346637226 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57550346637226 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57550346637226 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57550346637226 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42449653362774 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42449653362774 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42449653362774 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42449653362774 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42449653362774 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42449653362774 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42449653362774 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42449653362774 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42449653362774 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92449653362774 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92449653362774 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92449653362774 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92449653362774 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92449653362774 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92449653362774 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92449653362774 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92449653362774 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92449653362774 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13688304279190 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13688304279190 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13688304279190 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13688304279190 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13688304279190 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13688304279190 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13688304279190 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13688304279190 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13688304279190 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63688304279190 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63688304279190 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63688304279190 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63688304279190 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63688304279190 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63688304279190 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63688304279190 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63688304279190 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63688304279190 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36311695720810 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36311695720810 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36311695720810 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36311695720810 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36311695720810 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36311695720810 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36311695720810 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36311695720810 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36311695720810 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86311695720810 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86311695720810 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86311695720810 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86311695720810 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86311695720810 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86311695720810 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86311695720810 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86311695720810 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86311695720810 208.980 > 91 109 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 109 110 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 109 111 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 109 112 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 109 113 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 109 114 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 109 115 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 109 116 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 109 117 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 109 118 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 109 119 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 109 120 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 109 121 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 109 122 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 109 123 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 109 124 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 109 125 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 109 126 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 109 127 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 127 128 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 127 129 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 127 130 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 127 131 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 127 132 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 127 133 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 127 134 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 127 135 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 127 136 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 127 137 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 127 138 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 127 139 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 127 140 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 127 141 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 127 142 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 127 143 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 127 144 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5608065 0.0000000 0.0000000 0.0000000 6.5608065 0.0000000 0.0000000 0.0000000 5.6953301 -------------------------- Born effective charges -------------------------- 1 O -2.1718795 0.0000000 0.0000000 0.0000000 -3.8799071 0.0000000 0.0000000 0.0000000 -2.2810413 2 O -3.8799071 0.0000000 0.0000000 0.0000000 -2.1718795 0.0000000 0.0000000 0.0000000 -2.2810413 3 O -3.8799071 0.0000000 0.0000000 0.0000000 -2.1718795 0.0000000 0.0000000 0.0000000 -2.2810413 4 O -2.1718795 0.0000000 0.0000000 0.0000000 -3.8799071 0.0000000 0.0000000 0.0000000 -2.2810413 5 Bi 5.1771133 0.0000000 0.0000000 0.0000000 5.1771133 0.0000000 0.0000000 0.0000000 2.7066144 6 Bi 5.1771133 0.0000000 0.0000000 0.0000000 5.1771133 0.0000000 0.0000000 0.0000000 2.7066144 7 Br -1.9966253 0.0000000 0.0000000 0.0000000 -1.9966253 0.0000000 0.0000000 0.0000000 -1.7798443 8 Tb 3.7459720 0.0000000 0.0000000 0.0000000 3.7459720 0.0000000 0.0000000 0.0000000 5.4907806 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 9.467 ( 0.000 0.000 0.000) 0.000 12.297 ( 0.000 0.000 0.000) 0.000 12.895 ( 0.000 0.000 0.000) 0.000 13.820 ( 0.000 0.000 0.000) 0.000 13.820 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 16.072 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 17.259 0.000 0.000) 17.259 0.600 ( 28.921 0.000 0.000) 28.921 0.875 ( 42.899 0.000 0.000) 42.899 1.811 ( 3.291 0.000 0.000) 3.291 1.899 ( 11.295 0.000 0.000) 11.295 2.158 ( 1.054 0.000 0.000) 1.054 2.475 ( 1.172 0.000 0.000) 1.172 2.609 ( 2.474 0.000 0.000) 2.474 3.195 ( -0.744 0.000 0.000) 0.744 3.287 ( 2.140 0.000 0.000) 2.140 3.733 ( 8.174 0.000 0.000) 8.174 5.650 ( -11.213 0.000 0.000) 11.213 8.579 ( 12.399 0.000 0.000) 12.399 9.089 ( 12.181 0.000 0.000) 12.181 9.089 ( 9.101 0.000 0.000) 9.101 9.457 ( 0.942 0.000 0.000) 0.942 11.975 ( 3.815 0.000 0.000) 3.815 12.272 ( -2.441 0.000 0.000) 2.441 12.875 ( -1.764 0.000 0.000) 1.764 13.796 ( -2.416 0.000 0.000) 2.416 13.809 ( -4.126 0.000 0.000) 4.126 13.917 ( 6.504 0.000 0.000) 6.504 15.926 ( -9.933 0.000 0.000) 9.933 16.138 ( -0.682 0.000 0.000) 0.682 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 20.152 0.000 0.000) 20.152 1.129 ( 24.092 0.000 0.000) 24.092 1.677 ( 37.068 0.000 0.000) 37.068 1.895 ( 4.789 0.000 0.000) 4.789 2.151 ( 11.622 0.000 0.000) 11.622 2.187 ( 1.786 0.000 0.000) 1.786 2.538 ( 6.411 0.000 0.000) 6.411 2.665 ( 2.644 0.000 0.000) 2.644 3.174 ( -1.408 0.000 0.000) 1.408 3.337 ( 3.457 0.000 0.000) 3.457 3.979 ( 15.900 0.000 0.000) 15.900 5.381 ( -14.501 0.000 0.000) 14.501 8.929 ( 22.253 0.000 0.000) 22.253 9.100 ( -8.813 0.000 0.000) 8.813 9.435 ( 22.242 0.000 0.000) 22.242 9.659 ( 18.658 0.000 0.000) 18.658 12.071 ( 5.323 0.000 0.000) 5.323 12.203 ( -4.442 0.000 0.000) 4.442 12.839 ( -1.359 0.000 0.000) 1.359 13.686 ( -8.270 0.000 0.000) 8.270 13.724 ( -4.763 0.000 0.000) 4.763 14.094 ( 10.833 0.000 0.000) 10.833 15.704 ( -12.123 0.000 0.000) 12.123 16.060 ( -6.990 0.000 0.000) 6.990 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 20.944 0.000 0.000) 20.944 1.550 ( 18.278 0.000 0.000) 18.278 1.989 ( 4.471 0.000 0.000) 4.471 2.225 ( 1.976 0.000 0.000) 1.976 2.297 ( 3.647 0.000 0.000) 3.647 2.308 ( 25.301 0.000 0.000) 25.301 2.693 ( -0.166 0.000 0.000) 0.166 2.746 ( 12.774 0.000 0.000) 12.774 3.141 ( -1.884 0.000 0.000) 1.884 3.469 ( 10.997 0.000 0.000) 10.997 4.327 ( 18.297 0.000 0.000) 18.297 5.120 ( -10.906 0.000 0.000) 10.906 8.833 ( -16.629 0.000 0.000) 16.629 9.432 ( 27.557 0.000 0.000) 27.557 9.949 ( 28.813 0.000 0.000) 28.813 10.065 ( 20.379 0.000 0.000) 20.379 12.098 ( -6.042 0.000 0.000) 6.042 12.161 ( 3.094 0.000 0.000) 3.094 12.846 ( 2.538 0.000 0.000) 2.538 13.480 ( -12.456 0.000 0.000) 12.456 13.608 ( -6.878 0.000 0.000) 6.878 14.324 ( 11.748 0.000 0.000) 11.748 15.453 ( -12.983 0.000 0.000) 12.983 15.876 ( -11.082 0.000 0.000) 11.082 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 20.360 0.000 0.000) 20.360 1.858 ( 12.892 0.000 0.000) 12.892 2.066 ( 3.267 0.000 0.000) 3.267 2.261 ( 1.521 0.000 0.000) 1.521 2.341 ( 1.399 0.000 0.000) 1.399 2.644 ( 1.840 0.000 0.000) 1.840 2.684 ( 7.103 0.000 0.000) 7.103 2.959 ( 7.326 0.000 0.000) 7.326 3.101 ( -2.024 0.000 0.000) 2.024 3.776 ( 18.573 0.000 0.000) 18.573 4.675 ( 16.069 0.000 0.000) 16.069 4.975 ( -3.367 0.000 0.000) 3.367 8.478 ( -18.237 0.000 0.000) 18.237 9.986 ( 27.275 0.000 0.000) 27.275 10.434 ( 16.319 0.000 0.000) 16.319 10.555 ( 31.603 0.000 0.000) 31.603 11.970 ( -6.524 0.000 0.000) 6.524 12.188 ( -0.017 0.000 0.000) 0.017 12.942 ( 6.663 0.000 0.000) 6.663 13.191 ( -16.680 0.000 0.000) 16.680 13.456 ( -8.281 0.000 0.000) 8.281 14.540 ( 9.621 0.000 0.000) 9.621 15.195 ( -12.807 0.000 0.000) 12.807 15.645 ( -11.570 0.000 0.000) 11.570 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 17.196 0.000 0.000) 17.196 2.068 ( 8.310 0.000 0.000) 8.310 2.118 ( 1.895 0.000 0.000) 1.895 2.281 ( 0.397 0.000 0.000) 0.397 2.364 ( 1.083 0.000 0.000) 1.083 2.591 ( -3.058 0.000 0.000) 3.058 2.829 ( 4.795 0.000 0.000) 4.795 3.020 ( -0.760 0.000 0.000) 0.760 3.064 ( -1.644 0.000 0.000) 1.644 4.133 ( 15.698 0.000 0.000) 15.698 4.945 ( 10.780 0.000 0.000) 10.780 4.973 ( 2.205 0.000 0.000) 2.205 8.145 ( -14.387 0.000 0.000) 14.387 10.476 ( 20.918 0.000 0.000) 20.918 10.701 ( 10.363 0.000 0.000) 10.363 11.182 ( 31.064 0.000 0.000) 31.064 11.851 ( -5.131 0.000 0.000) 5.131 12.177 ( -0.797 0.000 0.000) 0.797 12.819 ( -20.754 0.000 0.000) 20.754 13.082 ( 6.768 0.000 0.000) 6.768 13.292 ( -7.745 0.000 0.000) 7.745 14.696 ( 5.958 0.000 0.000) 5.958 14.961 ( -10.181 0.000 0.000) 10.181 15.438 ( -8.696 0.000 0.000) 8.696 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 0.612 0.000 0.000) 0.612 2.147 ( 7.180 0.000 0.000) 7.180 2.191 ( 3.923 0.000 0.000) 3.923 2.274 ( -0.985 0.000 0.000) 0.985 2.389 ( 1.341 0.000 0.000) 1.341 2.546 ( -1.263 0.000 0.000) 1.263 2.887 ( 1.349 0.000 0.000) 1.349 2.971 ( -2.649 0.000 0.000) 2.649 3.040 ( -0.651 0.000 0.000) 0.651 4.355 ( 5.930 0.000 0.000) 5.930 5.020 ( 1.690 0.000 0.000) 1.690 5.092 ( 3.768 0.000 0.000) 3.768 7.940 ( -5.533 0.000 0.000) 5.533 10.774 ( 8.143 0.000 0.000) 8.143 10.840 ( 3.554 0.000 0.000) 3.554 11.762 ( 25.756 0.000 0.000) 25.756 11.778 ( -1.963 0.000 0.000) 1.963 12.165 ( -0.330 0.000 0.000) 0.330 12.380 ( -22.089 0.000 0.000) 22.089 13.173 ( -3.450 0.000 0.000) 3.450 13.184 ( 2.868 0.000 0.000) 2.868 14.775 ( 1.976 0.000 0.000) 1.976 14.814 ( -4.003 0.000 0.000) 4.003 15.316 ( -3.278 0.000 0.000) 3.278 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 12.674 12.674 0.000) 17.924 0.550 ( 13.502 13.502 0.000) 19.095 1.348 ( 30.346 30.346 0.000) 42.916 1.926 ( 7.133 7.133 0.000) 10.087 1.937 ( 7.099 7.099 0.000) 10.040 2.186 ( 2.077 2.077 0.000) 2.938 2.480 ( 0.744 0.744 0.000) 1.052 2.658 ( 3.729 3.729 0.000) 5.274 3.177 ( -2.968 -2.968 0.000) 4.198 3.366 ( 7.892 7.892 0.000) 11.161 3.771 ( 4.891 4.891 0.000) 6.916 5.559 ( -8.737 -8.737 0.000) 12.356 8.457 ( 0.091 0.091 0.000) 0.129 8.859 ( -5.346 -5.346 0.000) 7.560 9.413 ( -2.904 -2.904 0.000) 4.107 9.512 ( 22.562 22.562 0.000) 31.907 12.101 ( 7.936 7.936 0.000) 11.224 12.262 ( -1.002 -1.002 0.000) 1.417 12.824 ( -3.920 -3.920 0.000) 5.543 13.677 ( -7.031 -7.031 0.000) 9.943 13.693 ( -7.883 -7.883 0.000) 11.148 14.055 ( 9.982 9.982 0.000) 14.117 15.868 ( -7.052 -7.052 0.000) 9.974 16.251 ( 4.600 4.600 0.000) 6.505 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 18.417 8.149 0.000) 20.139 0.996 ( 25.700 -5.133 0.000) 26.208 1.924 ( 25.969 17.696 0.000) 31.425 2.014 ( 4.824 11.024 0.000) 12.033 2.181 ( 11.445 2.956 0.000) 11.821 2.238 ( 3.697 4.048 0.000) 5.482 2.531 ( 5.760 -0.590 0.000) 5.790 2.730 ( 3.002 5.779 0.000) 6.512 3.128 ( -1.487 -1.441 0.000) 2.070 3.501 ( 5.438 13.353 0.000) 14.418 3.969 ( 14.934 -0.449 0.000) 14.941 5.335 ( -12.756 -4.639 0.000) 13.573 8.661 ( 18.392 -18.710 0.000) 26.236 8.851 ( 2.149 -18.533 0.000) 18.657 9.320 ( -3.985 -4.508 0.000) 6.017 9.984 ( 23.508 19.161 0.000) 30.328 12.232 ( -1.975 3.003 0.000) 3.595 12.236 ( 5.349 13.284 0.000) 14.320 12.752 ( -2.649 -8.496 0.000) 8.900 13.516 ( -10.153 -13.211 0.000) 16.662 13.546 ( -6.650 -13.330 0.000) 14.897 14.281 ( 12.502 14.745 0.000) 19.332 15.679 ( -11.266 -4.121 0.000) 11.996 16.248 ( -4.118 14.231 0.000) 14.815 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 20.160 5.888 0.000) 21.002 1.473 ( 21.478 -5.029 0.000) 22.059 2.112 ( 4.832 11.461 0.000) 12.438 2.232 ( 4.647 3.776 0.000) 5.988 2.316 ( 3.017 1.971 0.000) 3.604 2.442 ( 16.399 6.660 0.000) 17.699 2.735 ( 12.989 -0.949 0.000) 13.023 2.761 ( 0.091 6.362 0.000) 6.363 3.115 ( -0.282 0.764 0.000) 0.814 3.637 ( 9.789 14.401 0.000) 17.412 4.314 ( 18.515 -1.036 0.000) 18.544 5.095 ( -10.471 -2.534 0.000) 10.773 8.780 ( -11.179 -7.048 0.000) 13.216 9.118 ( 26.316 -26.568 0.000) 37.395 9.396 ( 13.001 -28.750 0.000) 31.553 10.425 ( 20.758 11.848 0.000) 23.901 12.181 ( -3.135 8.394 0.000) 8.960 12.288 ( -0.393 9.081 0.000) 9.090 12.750 ( 2.570 -8.729 0.000) 9.099 13.284 ( -13.260 -16.528 0.000) 21.189 13.403 ( -7.691 -15.862 0.000) 17.629 14.536 ( 12.730 17.826 0.000) 21.904 15.441 ( -12.336 -2.130 0.000) 12.519 16.115 ( -8.681 19.785 0.000) 21.605 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 20.023 4.862 0.000) 20.605 1.836 ( 15.054 -1.368 0.000) 15.116 2.199 ( 3.871 12.393 0.000) 12.984 2.287 ( 1.873 3.330 0.000) 3.820 2.352 ( 1.197 1.099 0.000) 1.625 2.681 ( 4.834 -0.065 0.000) 4.834 2.761 ( 2.594 8.478 0.000) 8.866 2.955 ( 7.650 -0.333 0.000) 7.657 3.099 ( -1.420 1.666 0.000) 2.189 3.905 ( 16.139 11.839 0.000) 20.016 4.667 ( 16.356 -0.529 0.000) 16.365 4.951 ( -3.613 -2.436 0.000) 4.357 8.481 ( -16.877 -0.041 0.000) 16.877 9.664 ( 27.618 -29.001 0.000) 40.047 9.748 ( 20.164 -42.573 0.000) 47.107 10.803 ( 17.124 0.498 0.000) 17.132 12.114 ( -3.411 13.481 0.000) 13.906 12.245 ( -2.926 0.865 0.000) 3.051 12.801 ( 0.277 -12.654 0.000) 12.657 12.990 ( -16.224 -17.209 0.000) 23.651 13.266 ( -4.672 -12.823 0.000) 13.648 14.769 ( 10.322 19.748 0.000) 22.283 15.200 ( -11.559 0.313 0.000) 11.563 15.928 ( -9.510 23.620 0.000) 25.463 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 17.166 4.616 0.000) 17.775 2.075 ( 9.096 1.112 0.000) 9.164 2.264 ( 2.592 13.493 0.000) 13.739 2.313 ( 0.675 3.508 0.000) 3.572 2.373 ( 0.996 0.927 0.000) 1.361 2.672 ( -1.979 5.979 0.000) 6.298 2.859 ( 4.304 3.167 0.000) 5.343 3.020 ( -0.718 0.099 0.000) 0.724 3.065 ( -1.750 1.007 0.000) 2.018 4.218 ( 14.007 8.253 0.000) 16.258 4.943 ( 1.980 -2.991 0.000) 3.587 4.943 ( 10.991 -0.076 0.000) 10.991 8.165 ( -13.893 1.739 0.000) 14.001 10.134 ( 17.376 -43.213 0.000) 46.575 10.175 ( 22.792 -27.569 0.000) 35.771 11.102 ( 12.799 -16.836 0.000) 21.149 12.063 ( -1.103 16.020 0.000) 16.058 12.201 ( -1.060 -3.289 0.000) 3.456 12.650 ( -17.470 -12.714 0.000) 21.607 12.699 ( -9.744 -28.353 0.000) 29.980 13.255 ( 2.588 -4.193 0.000) 4.927 14.936 ( 6.415 20.934 0.000) 21.895 14.997 ( -8.498 3.624 0.000) 9.238 15.758 ( -7.180 26.352 0.000) 27.312 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 7.705 5.136 0.000) 9.260 2.200 ( 3.485 1.575 0.000) 3.824 2.295 ( 0.284 14.013 0.000) 14.016 2.315 ( -0.293 4.103 0.000) 4.113 2.399 ( 1.560 0.981 0.000) 1.843 2.641 ( -0.907 7.929 0.000) 7.981 2.917 ( 1.581 3.242 0.000) 3.607 2.968 ( -2.822 -0.131 0.000) 2.825 3.037 ( -0.941 -0.154 0.000) 0.953 4.418 ( 5.386 6.261 0.000) 8.259 4.988 ( 1.641 -3.256 0.000) 3.646 5.092 ( 3.851 0.187 0.000) 3.855 7.966 ( -5.388 2.302 0.000) 5.860 10.387 ( 7.017 -36.832 0.000) 37.494 10.513 ( 9.614 -23.956 0.000) 25.814 11.292 ( 5.533 -36.552 0.000) 36.969 12.099 ( 5.296 7.659 0.000) 9.312 12.211 ( 1.678 0.289 0.000) 1.703 12.326 ( -13.881 3.866 0.000) 14.409 12.499 ( -7.785 -43.525 0.000) 44.215 13.308 ( 1.774 -2.484 0.000) 3.052 14.879 ( -3.134 6.373 0.000) 7.102 15.021 ( 2.137 21.518 0.000) 21.624 15.658 ( -2.677 27.904 0.000) 28.032 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 14.805 14.805 0.000) 20.938 1.084 ( 13.703 13.703 0.000) 19.379 2.239 ( 6.745 6.745 0.000) 9.538 2.251 ( 13.802 13.802 0.000) 19.519 2.297 ( 11.008 11.008 0.000) 15.567 2.316 ( 4.301 4.301 0.000) 6.082 2.534 ( 2.437 2.437 0.000) 3.447 2.825 ( 2.320 2.320 0.000) 3.281 3.168 ( 5.167 5.167 0.000) 7.308 3.788 ( 12.735 12.735 0.000) 18.010 4.012 ( 7.615 7.615 0.000) 10.769 5.201 ( -8.564 -8.564 0.000) 12.111 8.443 ( -1.166 -1.166 0.000) 1.649 8.551 ( -9.925 -9.925 0.000) 14.035 9.207 ( -7.891 -7.891 0.000) 11.159 10.299 ( 12.536 12.536 0.000) 17.729 12.316 ( 5.021 5.021 0.000) 7.101 12.498 ( 10.730 10.730 0.000) 15.175 12.528 ( -11.920 -11.920 0.000) 16.858 13.226 ( -15.656 -15.656 0.000) 22.140 13.302 ( -10.869 -10.869 0.000) 15.371 14.603 ( 16.886 16.886 0.000) 23.881 15.548 ( -8.264 -8.264 0.000) 11.687 16.459 ( 5.682 5.682 0.000) 8.035 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 18.148 11.836 0.000) 21.666 1.452 ( 20.928 4.325 0.000) 21.370 2.341 ( 4.005 4.958 0.000) 6.373 2.357 ( 2.274 7.914 0.000) 8.234 2.426 ( 2.749 14.356 0.000) 14.616 2.517 ( 10.609 2.021 0.000) 10.800 2.717 ( 13.809 -0.465 0.000) 13.817 2.838 ( 0.094 0.601 0.000) 0.608 3.256 ( 2.015 11.399 0.000) 11.576 3.975 ( 9.303 18.639 0.000) 20.832 4.308 ( 18.655 1.230 0.000) 18.696 5.019 ( -8.955 -5.084 0.000) 10.297 8.469 ( 0.643 -21.907 0.000) 21.917 8.599 ( 15.472 -21.686 0.000) 26.639 9.005 ( -11.266 -11.838 0.000) 16.342 10.498 ( 7.873 -2.694 0.000) 8.321 12.248 ( -14.253 -16.430 0.000) 21.751 12.403 ( 2.707 12.610 0.000) 12.898 12.690 ( 5.877 5.858 0.000) 8.298 12.903 ( -16.168 -21.096 0.000) 26.579 13.114 ( -7.588 -12.660 0.000) 14.760 14.930 ( 15.634 20.488 0.000) 25.772 15.374 ( -8.797 -4.023 0.000) 9.674 16.484 ( -2.370 14.938 0.000) 15.125 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 19.142 10.112 0.000) 21.649 1.847 ( 17.752 3.291 0.000) 18.054 2.381 ( 0.746 1.710 0.000) 1.866 2.394 ( 1.497 6.965 0.000) 7.125 2.506 ( 5.018 17.047 0.000) 17.770 2.682 ( 5.819 0.171 0.000) 5.822 2.856 ( 2.003 0.996 0.000) 2.238 2.957 ( 8.742 1.050 0.000) 8.805 3.240 ( -2.946 11.308 0.000) 11.685 4.199 ( 12.583 16.794 0.000) 20.985 4.669 ( 16.835 1.251 0.000) 16.881 4.881 ( -4.250 -4.539 0.000) 6.218 8.438 ( -8.469 -6.781 0.000) 10.849 8.905 ( 6.044 -38.656 0.000) 39.126 9.002 ( 23.923 -33.888 0.000) 41.481 10.611 ( 2.992 -16.380 0.000) 16.651 11.969 ( -13.786 -27.211 0.000) 30.504 12.344 ( -10.970 -0.888 0.000) 11.006 12.662 ( -8.685 -1.059 0.000) 8.749 12.664 ( -5.168 -6.489 0.000) 8.296 13.059 ( 2.082 -8.916 0.000) 9.156 15.208 ( 12.014 22.622 0.000) 25.614 15.215 ( -6.905 1.551 0.000) 7.077 16.398 ( -5.543 21.000 0.000) 21.720 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 17.209 9.426 0.000) 19.622 2.132 ( 10.755 5.055 0.000) 11.884 2.396 ( 0.902 1.486 0.000) 1.738 2.417 ( 0.782 6.580 0.000) 6.627 2.600 ( 4.040 18.485 0.000) 18.922 2.756 ( 2.155 2.465 0.000) 3.274 2.916 ( 3.753 1.231 0.000) 3.950 3.037 ( -0.484 2.362 0.000) 2.411 3.165 ( -4.188 9.416 0.000) 10.306 4.440 ( 10.756 13.416 0.000) 17.195 4.856 ( 1.243 -5.649 0.000) 5.784 4.953 ( 11.312 1.413 0.000) 11.400 8.192 ( -12.850 0.001 0.000) 12.850 9.194 ( 19.658 -49.136 0.000) 52.922 9.504 ( 25.224 -37.277 0.000) 45.009 10.590 ( -5.694 -30.930 0.000) 31.450 11.694 ( -14.059 -40.142 0.000) 42.533 12.063 ( -13.696 -18.961 0.000) 23.390 12.441 ( -11.429 -3.210 0.000) 11.871 12.641 ( 0.515 13.258 0.000) 13.268 13.121 ( 2.989 -9.506 0.000) 9.964 15.107 ( -3.886 7.491 0.000) 8.439 15.400 ( 7.281 23.656 0.000) 24.751 16.289 ( -4.873 24.495 0.000) 24.975 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 3.557 5.998 0.000) 6.973 2.331 ( 6.097 7.947 0.000) 10.017 2.426 ( 0.118 6.608 0.000) 6.609 2.432 ( 3.510 2.967 0.000) 4.596 2.655 ( 1.288 20.384 0.000) 20.424 2.781 ( 0.526 4.906 0.000) 4.934 2.978 ( -3.551 1.933 0.000) 4.042 2.994 ( 3.800 1.537 0.000) 4.099 3.084 ( -3.851 7.977 0.000) 8.858 4.594 ( 4.226 11.160 0.000) 11.933 4.893 ( 1.473 -6.274 0.000) 6.445 5.107 ( 3.967 1.494 0.000) 4.239 8.002 ( -5.266 -0.182 0.000) 5.269 9.576 ( 14.984 -42.175 0.000) 44.757 9.922 ( 13.654 -33.572 0.000) 36.242 10.406 ( -9.857 -49.085 0.000) 50.065 11.440 ( -9.143 -52.742 0.000) 53.529 11.873 ( -4.853 -20.899 0.000) 21.456 12.271 ( -4.656 -2.357 0.000) 5.218 12.651 ( 0.338 18.288 0.000) 18.291 13.161 ( 1.001 -11.662 0.000) 11.705 15.059 ( -1.148 11.346 0.000) 11.404 15.496 ( 2.403 24.049 0.000) 24.169 16.220 ( -1.882 26.102 0.000) 26.169 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 15.841 15.841 0.000) 22.403 1.650 ( 14.718 14.718 0.000) 20.815 2.395 ( 1.612 1.612 0.000) 2.280 2.502 ( 4.724 4.724 0.000) 6.681 2.566 ( 4.511 4.511 0.000) 6.380 2.715 ( 6.135 6.135 0.000) 8.676 2.770 ( 12.539 12.539 0.000) 17.733 2.838 ( 0.241 0.241 0.000) 0.340 3.433 ( 4.647 4.647 0.000) 6.572 4.327 ( 13.795 13.795 0.000) 19.509 4.416 ( 12.320 12.320 0.000) 17.423 4.898 ( -6.715 -6.715 0.000) 9.496 8.103 ( -12.167 -12.167 0.000) 17.206 8.338 ( -4.088 -4.088 0.000) 5.782 8.767 ( -14.195 -14.195 0.000) 20.075 10.398 ( -6.003 -6.003 0.000) 8.490 11.828 ( -23.100 -23.100 0.000) 32.668 12.446 ( -23.595 -23.595 0.000) 33.368 12.645 ( 9.873 9.873 0.000) 13.963 12.809 ( 2.800 2.800 0.000) 3.960 12.884 ( -9.936 -9.936 0.000) 14.051 15.302 ( -2.791 -2.791 0.000) 3.946 15.317 ( 17.862 17.862 0.000) 25.260 16.682 ( 5.295 5.295 0.000) 7.489 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 17.706 13.910 0.000) 22.517 1.982 ( 17.147 10.222 0.000) 19.962 2.415 ( 0.622 1.535 0.000) 1.656 2.543 ( 0.937 7.524 0.000) 7.582 2.688 ( 6.097 0.442 0.000) 6.113 2.807 ( 5.168 11.168 0.000) 12.306 2.863 ( 2.365 0.651 0.000) 2.453 3.039 ( 11.164 8.813 0.000) 14.224 3.444 ( -2.524 7.598 0.000) 8.006 4.541 ( 10.120 16.987 0.000) 19.773 4.737 ( 16.138 5.757 0.000) 17.134 4.775 ( -4.950 -5.936 0.000) 7.728 8.032 ( 5.179 -28.291 0.000) 28.761 8.428 ( 12.470 -22.018 0.000) 25.305 8.433 ( -18.551 -13.635 0.000) 23.022 10.265 ( -8.407 -16.444 0.000) 18.468 11.366 ( -23.378 -31.214 0.000) 38.998 11.959 ( -24.163 -27.750 0.000) 36.796 12.620 ( -13.557 -4.181 0.000) 14.187 12.813 ( 6.668 11.047 0.000) 12.903 12.870 ( 0.584 -11.018 0.000) 11.033 15.273 ( -0.197 4.286 0.000) 4.290 15.625 ( 12.993 18.816 0.000) 22.866 16.721 ( -0.589 11.450 0.000) 11.465 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 11.860 9.605 0.000) 15.262 2.296 ( 16.631 12.611 0.000) 20.872 2.427 ( 0.807 1.673 0.000) 1.858 2.556 ( 0.476 7.074 0.000) 7.090 2.788 ( 3.895 0.962 0.000) 4.012 2.904 ( 3.940 9.861 0.000) 10.619 2.928 ( 3.940 0.714 0.000) 4.004 3.178 ( 2.725 13.511 0.000) 13.783 3.369 ( -4.383 9.476 0.000) 10.441 4.724 ( -0.182 -7.478 0.000) 7.481 4.727 ( 8.107 14.906 0.000) 16.968 5.010 ( 10.966 4.489 0.000) 11.849 8.074 ( -15.478 -19.900 0.000) 25.210 8.302 ( 20.508 -32.196 0.000) 38.173 8.794 ( 23.019 -31.949 0.000) 39.378 10.002 ( -19.534 -25.542 0.000) 32.156 10.896 ( -23.964 -38.292 0.000) 45.172 11.546 ( -15.887 -31.204 0.000) 35.015 12.348 ( -12.899 -6.722 0.000) 14.546 12.866 ( -0.625 -16.398 0.000) 16.410 12.913 ( 3.565 12.069 0.000) 12.584 15.286 ( 1.208 10.077 0.000) 10.149 15.829 ( 7.586 18.996 0.000) 20.455 16.687 ( -2.222 15.316 0.000) 15.476 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 0.382 2.567 0.000) 2.596 2.436 ( 3.922 10.102 0.000) 10.837 2.562 ( 0.080 6.807 0.000) 6.807 2.580 ( 9.498 11.327 0.000) 14.782 2.840 ( 1.306 1.559 0.000) 2.034 2.938 ( -0.591 5.769 0.000) 5.799 3.001 ( 2.669 0.320 0.000) 2.688 3.179 ( -1.027 20.094 0.000) 20.121 3.293 ( -2.562 10.951 0.000) 11.246 4.743 ( 1.106 -8.686 0.000) 8.756 4.843 ( 3.177 13.342 0.000) 13.715 5.160 ( 3.850 3.917 0.000) 5.493 7.847 ( -6.194 -19.066 0.000) 20.046 8.819 ( 29.244 -32.149 0.000) 43.460 9.246 ( 17.853 -32.968 0.000) 37.492 9.494 ( -29.346 -37.888 0.000) 47.924 10.454 ( -17.005 -44.725 0.000) 47.848 11.349 ( -4.445 -31.582 0.000) 31.893 12.156 ( -5.387 -9.056 0.000) 10.537 12.855 ( -0.344 -19.070 0.000) 19.073 12.959 ( 1.118 12.501 0.000) 12.551 15.307 ( 0.677 13.092 0.000) 13.109 15.928 ( 2.457 18.941 0.000) 19.100 16.651 ( -1.055 17.105 0.000) 17.138 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 14.287 14.287 0.000) 20.205 2.247 ( 15.860 15.860 0.000) 22.429 2.441 ( 1.214 1.214 0.000) 1.717 2.671 ( 3.604 3.604 0.000) 5.097 2.706 ( 2.897 2.897 0.000) 4.097 2.895 ( 2.538 2.538 0.000) 3.589 2.956 ( 5.677 5.677 0.000) 8.028 3.281 ( 13.026 13.026 0.000) 18.422 3.526 ( 1.129 1.129 0.000) 1.597 4.655 ( -5.738 -5.738 0.000) 8.114 4.840 ( 11.599 11.599 0.000) 16.403 4.898 ( 11.024 11.024 0.000) 15.590 7.600 ( -13.796 -13.796 0.000) 19.510 8.135 ( -15.743 -15.743 0.000) 22.264 8.177 ( -2.758 -2.758 0.000) 3.900 9.979 ( -13.497 -13.497 0.000) 19.088 10.764 ( -29.164 -29.164 0.000) 41.245 11.369 ( -30.066 -30.066 0.000) 42.520 12.487 ( -10.590 -10.590 0.000) 14.977 12.623 ( -11.628 -11.628 0.000) 16.444 12.996 ( 7.249 7.249 0.000) 10.251 15.377 ( 5.868 5.868 0.000) 8.298 15.943 ( 13.080 13.080 0.000) 18.497 16.868 ( 4.029 4.029 0.000) 5.698 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 1.155 1.589 0.000) 1.965 2.503 ( 11.549 12.384 0.000) 16.933 2.565 ( 15.184 14.254 0.000) 20.826 2.688 ( 0.107 6.008 0.000) 6.009 2.797 ( 4.164 -0.016 0.000) 4.164 2.957 ( 3.470 2.153 0.000) 4.084 3.046 ( 2.777 6.255 0.000) 6.843 3.498 ( 8.112 16.267 0.000) 18.178 3.515 ( -1.613 5.237 0.000) 5.480 4.569 ( -2.437 -7.798 0.000) 8.170 5.010 ( 6.595 13.104 0.000) 14.670 5.124 ( 9.711 6.526 0.000) 11.700 7.421 ( -7.945 -31.959 0.000) 32.932 7.946 ( 1.768 -14.896 0.000) 15.000 8.308 ( 14.839 -15.749 0.000) 21.639 9.635 ( -23.572 -11.859 0.000) 26.386 10.205 ( -27.276 -31.026 0.000) 41.311 10.856 ( -19.059 -37.359 0.000) 41.940 12.187 ( -16.470 -8.877 0.000) 18.710 12.476 ( -4.630 -22.318 0.000) 22.793 13.104 ( 3.799 7.308 0.000) 8.236 15.488 ( 4.836 9.746 0.000) 10.880 16.145 ( 7.384 12.783 0.000) 14.763 16.907 ( 0.455 7.315 0.000) 7.329 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.402 1.805 0.000) 1.850 2.660 ( 4.042 11.627 0.000) 12.310 2.688 ( -0.081 6.079 0.000) 6.080 2.828 ( 9.777 13.127 0.000) 16.368 2.854 ( 1.502 0.051 0.000) 1.503 3.017 ( 1.991 1.238 0.000) 2.345 3.047 ( -2.449 6.522 0.000) 6.967 3.484 ( -1.050 8.051 0.000) 8.119 3.593 ( 1.864 19.743 0.000) 19.831 4.555 ( 0.343 -9.883 0.000) 9.889 5.103 ( 2.510 12.315 0.000) 12.568 5.257 ( 3.463 5.600 0.000) 6.585 7.264 ( -5.409 -34.812 0.000) 35.230 8.227 ( 21.163 -28.036 0.000) 35.127 8.669 ( 16.663 -23.980 0.000) 29.200 9.067 ( -28.471 -6.723 0.000) 29.254 9.712 ( -19.013 -29.214 0.000) 34.856 10.635 ( -4.510 -39.637 0.000) 39.893 11.934 ( -7.290 -12.544 0.000) 14.509 12.415 ( -1.550 -24.712 0.000) 24.761 13.153 ( 1.168 7.258 0.000) 7.351 15.556 ( 1.835 11.507 0.000) 11.652 16.241 ( 2.347 12.531 0.000) 12.749 16.906 ( -0.199 8.956 0.000) 8.959 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 1.218 1.218 0.000) 1.722 2.734 ( 9.117 9.117 0.000) 12.894 2.790 ( 3.544 3.544 0.000) 5.012 2.797 ( 1.600 1.600 0.000) 2.263 2.848 ( 13.650 13.650 0.000) 19.305 3.005 ( 2.468 2.468 0.000) 3.490 3.160 ( 4.538 4.538 0.000) 6.417 3.586 ( 2.172 2.172 0.000) 3.071 3.782 ( 11.661 11.661 0.000) 16.492 4.430 ( -5.611 -5.611 0.000) 7.935 5.224 ( 7.556 7.556 0.000) 10.685 5.256 ( 6.825 6.825 0.000) 9.652 6.904 ( -20.344 -20.344 0.000) 28.771 7.736 ( -3.442 -3.442 0.000) 4.867 8.182 ( 2.311 2.311 0.000) 3.268 9.433 ( -12.787 -12.787 0.000) 18.083 9.667 ( -23.103 -23.103 0.000) 32.672 10.146 ( -29.883 -29.883 0.000) 42.262 12.014 ( -13.130 -13.130 0.000) 18.568 12.027 ( -16.073 -16.073 0.000) 22.730 13.211 ( 3.675 3.675 0.000) 5.197 15.656 ( 6.839 6.839 0.000) 9.672 16.340 ( 7.045 7.045 0.000) 9.963 16.999 ( 2.547 2.547 0.000) 3.603 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 0.466 1.244 0.000) 1.328 2.780 ( -0.052 3.781 0.000) 3.781 2.839 ( 1.490 0.405 0.000) 1.545 2.899 ( 3.616 9.121 0.000) 9.812 3.046 ( 1.339 1.489 0.000) 2.002 3.082 ( 9.148 11.730 0.000) 14.875 3.194 ( -1.641 7.632 0.000) 7.806 3.611 ( 0.576 4.788 0.000) 4.822 3.935 ( 3.541 14.317 0.000) 14.749 4.364 ( -1.106 -8.877 0.000) 8.946 5.314 ( 2.214 8.613 0.000) 8.893 5.365 ( 3.082 4.858 0.000) 5.753 6.618 ( -7.765 -27.892 0.000) 28.953 7.819 ( 8.149 -10.874 0.000) 13.588 8.313 ( 7.111 -12.073 0.000) 14.012 9.046 ( -19.148 1.636 0.000) 19.218 9.306 ( -11.523 -11.935 0.000) 16.590 9.820 ( -5.153 -40.536 0.000) 40.863 11.690 ( -9.592 -11.076 0.000) 14.652 11.912 ( -2.943 -24.393 0.000) 24.570 13.257 ( 1.097 3.535 0.000) 3.701 15.750 ( 2.437 7.685 0.000) 8.062 16.431 ( 2.210 6.823 0.000) 7.172 17.026 ( 0.506 3.664 0.000) 3.699 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.448 0.448 0.000) 0.633 2.830 ( 0.685 0.685 0.000) 0.969 2.834 ( 0.360 0.360 0.000) 0.510 3.039 ( 3.766 3.766 0.000) 5.325 3.069 ( 0.773 0.773 0.000) 1.093 3.254 ( 4.569 4.569 0.000) 6.462 3.320 ( 4.148 4.148 0.000) 5.866 3.675 ( 1.629 1.629 0.000) 2.304 4.138 ( 5.226 5.226 0.000) 7.391 4.230 ( -3.643 -3.643 0.000) 5.152 5.432 ( 2.757 2.757 0.000) 3.899 5.437 ( 2.277 2.277 0.000) 3.220 6.222 ( -10.734 -10.734 0.000) 15.181 7.781 ( 3.638 3.638 0.000) 5.146 8.166 ( -3.376 -3.376 0.000) 4.774 9.054 ( -5.325 -5.325 0.000) 7.531 9.170 ( -16.069 -16.069 0.000) 22.725 9.194 ( -1.280 -1.280 0.000) 1.810 11.523 ( -7.422 -7.422 0.000) 10.497 11.537 ( -8.425 -8.425 0.000) 11.915 13.301 ( 1.029 1.029 0.000) 1.455 15.854 ( 2.683 2.683 0.000) 3.794 16.519 ( 2.127 2.127 0.000) 3.008 17.068 ( 0.896 0.896 0.000) 1.267 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 0.000 15.887) 15.887 0.376 ( -0.000 0.000 15.887) 15.887 0.654 ( 0.000 0.000 27.564) 27.564 1.694 ( 0.000 0.000 -6.538) 6.538 1.694 ( 0.000 0.000 -6.538) 6.538 2.174 ( -0.000 -0.000 1.829) 1.829 2.174 ( -0.000 -0.000 1.829) 1.829 3.096 ( 0.000 0.000 -15.855) 15.855 3.206 ( 0.000 0.000 0.235) 0.235 3.206 ( 0.000 -0.000 0.235) 0.235 3.813 ( -0.000 0.000 8.533) 8.533 5.837 ( 0.000 0.000 -0.033) 0.033 8.465 ( 0.000 0.000 0.894) 0.894 8.465 ( 0.000 0.000 0.894) 0.894 8.952 ( 0.000 0.000 -1.144) 1.144 8.952 ( 0.000 0.000 -1.144) 1.144 9.472 ( 0.000 0.000 0.406) 0.406 12.892 ( 0.000 0.000 -0.235) 0.235 13.824 ( 0.000 0.000 0.342) 0.342 13.824 ( 0.000 0.000 0.342) 0.342 13.848 ( 0.000 0.000 -0.160) 0.160 13.848 ( -0.000 0.000 -0.160) 0.160 15.424 ( 0.000 0.000 3.700) 3.700 16.066 ( 0.000 0.000 -0.517) 0.517 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 6.735 0.000 15.653) 17.040 0.703 ( 24.210 0.000 8.126) 25.537 0.997 ( 33.184 0.000 8.531) 34.263 1.734 ( 3.859 0.000 -6.074) 7.196 1.853 ( 14.122 0.000 -3.891) 14.648 2.183 ( 0.882 0.000 1.716) 1.929 2.304 ( 8.445 0.000 -2.611) 8.840 2.783 ( -11.220 0.000 0.312) 11.224 3.198 ( -0.780 0.000 0.206) 0.806 3.317 ( 3.619 0.000 0.720) 3.690 3.742 ( 3.303 0.000 2.710) 4.272 5.685 ( -11.805 0.000 2.124) 11.994 8.589 ( 12.359 0.000 0.860) 12.388 9.075 ( 12.261 0.000 -1.079) 12.309 9.100 ( 11.655 0.000 0.808) 11.683 9.460 ( 0.468 0.000 0.300) 0.556 10.210 ( 87.443 0.000 -56.977) 104.368 12.857 ( -3.302 0.000 -0.376) 3.324 13.455 ( -27.442 0.000 28.611) 39.644 13.797 ( -2.952 0.000 0.063) 2.953 13.810 ( -3.603 0.000 0.108) 3.605 13.946 ( 9.071 0.000 3.214) 9.623 15.507 ( 3.791 0.000 -23.568) 23.871 16.008 ( -4.940 0.000 -1.336) 5.118 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 15.035 0.000 5.944) 16.168 1.180 ( 22.572 0.000 4.228) 22.965 1.680 ( 32.540 0.000 -0.741) 32.549 1.833 ( 5.720 0.000 -4.886) 7.523 2.169 ( 15.084 0.000 1.843) 15.197 2.207 ( 1.450 0.000 1.382) 2.003 2.445 ( 6.898 0.000 -3.987) 7.967 2.722 ( 2.851 0.000 1.321) 3.143 3.175 ( -1.464 0.000 0.132) 1.470 3.358 ( 1.732 0.000 1.481) 2.279 3.946 ( 15.421 0.000 -2.353) 15.599 5.415 ( -14.433 0.000 2.442) 14.638 8.939 ( 22.178 0.000 0.762) 22.191 9.152 ( -7.930 0.000 4.098) 8.926 9.424 ( 22.389 0.000 -0.893) 22.407 9.664 ( 19.534 0.000 0.363) 19.537 11.344 ( 35.738 0.000 -30.041) 46.687 12.750 ( -9.537 0.000 5.893) 11.211 12.964 ( -18.100 0.000 20.186) 27.112 13.685 ( -8.063 0.000 -0.101) 8.063 13.727 ( -5.002 0.000 0.237) 5.007 14.166 ( 12.255 0.000 7.127) 14.177 15.515 ( -2.772 0.000 -20.769) 20.953 15.884 ( -7.589 0.000 -6.681) 10.110 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 19.571 0.000 1.293) 19.613 1.579 ( 17.471 0.000 2.474) 17.645 1.948 ( 5.530 0.000 -3.347) 6.464 2.195 ( 16.313 0.000 -5.286) 17.148 2.238 ( 1.534 0.000 0.863) 1.760 2.383 ( 9.088 0.000 3.421) 9.711 2.608 ( 6.558 0.000 -3.801) 7.580 2.853 ( 10.598 0.000 5.355) 11.874 3.141 ( -1.941 0.000 0.041) 1.941 3.451 ( 9.030 0.000 -1.381) 9.135 4.295 ( 18.600 0.000 -2.513) 18.769 5.151 ( -11.173 0.000 2.393) 11.427 8.889 ( -17.329 0.000 4.346) 17.866 9.440 ( 27.466 0.000 0.622) 27.473 9.941 ( 29.003 0.000 -0.618) 29.010 10.078 ( 20.379 0.000 1.073) 20.407 11.842 ( 16.484 0.000 -10.435) 19.509 12.438 ( -17.032 0.000 12.365) 21.047 12.820 ( -0.314 0.000 -2.175) 2.198 13.483 ( -12.284 0.000 0.178) 12.285 13.607 ( -7.105 0.000 -0.109) 7.106 14.412 ( 12.043 0.000 7.945) 14.428 15.403 ( -8.457 0.000 -6.224) 10.500 15.714 ( -9.108 0.000 -11.249) 14.474 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 20.608 0.000 0.492) 20.613 1.874 ( 12.325 0.000 1.365) 12.400 2.046 ( 4.229 0.000 -1.759) 4.580 2.265 ( 1.125 0.000 0.269) 1.157 2.334 ( 2.220 0.000 -0.681) 2.322 2.563 ( 5.027 0.000 -5.059) 7.132 2.670 ( 2.003 0.000 -0.683) 2.116 3.070 ( 8.550 0.000 7.247) 11.208 3.101 ( -2.063 0.000 -0.036) 2.064 3.723 ( 16.964 0.000 -4.225) 17.482 4.651 ( 16.511 0.000 -1.883) 16.618 5.001 ( -3.514 0.000 1.964) 4.026 8.500 ( -20.808 0.000 1.710) 20.878 9.993 ( 27.198 0.000 0.480) 27.202 10.443 ( 15.979 0.000 0.644) 15.992 10.551 ( 31.799 0.000 -0.305) 31.801 11.998 ( -2.645 0.000 2.493) 3.635 12.195 ( -4.448 0.000 0.484) 4.475 12.891 ( 6.857 0.000 -4.188) 8.035 13.196 ( -16.535 0.000 0.437) 16.541 13.450 ( -8.506 0.000 -0.473) 8.519 14.630 ( 9.655 0.000 7.867) 12.454 15.192 ( -12.027 0.000 -0.268) 12.030 15.537 ( -8.535 0.000 -9.168) 12.526 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 18.569 0.000 1.604) 18.638 2.073 ( 7.756 0.000 0.444) 7.769 2.114 ( 2.633 0.000 -0.368) 2.659 2.279 ( 0.239 0.000 -0.171) 0.294 2.360 ( 0.840 0.000 -0.393) 0.927 2.572 ( -1.851 0.000 -1.793) 2.576 2.715 ( 1.178 0.000 -5.507) 5.632 3.063 ( -1.660 0.000 -0.078) 1.662 3.156 ( 0.679 0.000 7.905) 7.934 4.048 ( 14.194 0.000 -6.646) 15.673 4.929 ( 11.060 0.000 -1.150) 11.120 5.004 ( 2.866 0.000 2.110) 3.558 8.109 ( -17.336 0.000 -2.858) 17.570 10.480 ( 20.884 0.000 0.388) 20.888 10.705 ( 10.292 0.000 0.296) 10.296 11.182 ( 31.200 0.000 -0.032) 31.200 11.856 ( -7.441 0.000 0.456) 7.455 12.189 ( 0.635 0.000 0.973) 1.162 12.826 ( -20.644 0.000 0.640) 20.653 13.051 ( 8.083 0.000 -2.511) 8.464 13.282 ( -7.931 0.000 -0.805) 7.972 14.784 ( 5.630 0.000 7.521) 9.395 14.960 ( -10.468 0.000 -0.076) 10.469 15.385 ( -6.411 0.000 -4.830) 8.027 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 0.876 0.000 0.266) 0.915 2.188 ( 3.456 0.000 -0.196) 3.462 2.205 ( 8.834 0.000 4.541) 9.933 2.273 ( -0.771 0.000 -0.134) 0.783 2.384 ( 2.019 0.000 -0.534) 2.089 2.529 ( -2.172 0.000 -1.137) 2.452 2.704 ( -1.598 0.000 -8.735) 8.880 3.039 ( -0.654 0.000 -0.092) 0.660 3.140 ( -1.102 0.000 7.781) 7.858 4.247 ( 5.250 0.000 -8.181) 9.720 5.060 ( 2.310 0.000 2.511) 3.412 5.083 ( 3.702 0.000 -0.556) 3.743 7.859 ( -6.824 0.000 -6.318) 9.299 10.779 ( 8.142 0.000 0.366) 8.150 10.845 ( 3.627 0.000 0.414) 3.651 11.751 ( -2.762 0.000 -2.122) 3.483 11.762 ( 25.525 0.000 -0.011) 25.525 12.197 ( 0.160 0.000 2.467) 2.472 12.391 ( -21.768 0.000 0.888) 21.786 13.161 ( -3.530 0.000 -1.025) 3.675 13.173 ( 3.484 0.000 -0.833) 3.583 14.801 ( -3.911 0.000 -0.816) 3.995 14.861 ( 1.316 0.000 6.948) 7.071 15.296 ( -2.332 0.000 -2.042) 3.100 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 5.676 5.676 12.300) 14.688 0.661 ( 11.027 11.027 8.691) 17.853 1.398 ( 27.428 27.428 3.222) 38.922 1.834 ( 6.600 6.600 -7.056) 11.701 1.927 ( 9.434 9.434 -0.756) 13.362 2.221 ( 2.508 2.508 2.160) 4.153 2.365 ( 5.111 5.111 -3.387) 7.982 2.722 ( -2.577 -2.577 -0.451) 3.672 3.206 ( -3.304 -3.304 1.160) 4.815 3.370 ( 7.945 7.945 0.340) 11.241 3.766 ( 3.564 3.564 0.458) 5.062 5.593 ( -8.765 -8.765 2.299) 12.607 8.473 ( 0.289 0.289 1.338) 1.399 8.858 ( -4.794 -4.794 -0.205) 6.783 9.420 ( -2.823 -2.823 0.611) 4.039 9.525 ( 23.585 23.585 1.021) 33.370 10.914 ( 45.413 45.413 -44.574) 78.176 12.812 ( -4.320 -4.320 -0.937) 6.181 13.261 ( -17.766 -17.766 33.242) 41.669 13.681 ( -7.026 -7.026 0.353) 9.943 13.694 ( -7.715 -7.715 0.064) 10.910 14.107 ( 11.584 11.584 5.583) 17.307 15.622 ( 5.347 5.347 -26.673) 27.724 15.985 ( -1.219 -1.219 -5.696) 5.951 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 14.640 6.558 4.371) 16.627 1.056 ( 23.450 -4.653 4.873) 24.398 1.923 ( 22.587 17.131 -0.728) 28.358 1.948 ( 6.641 10.612 -5.213) 13.560 2.194 ( 14.009 2.761 2.236) 14.453 2.275 ( 3.140 5.526 1.920) 6.639 2.467 ( 6.087 1.963 -3.788) 7.434 2.743 ( 4.038 2.868 0.186) 4.957 3.134 ( -2.929 -2.387 0.236) 3.785 3.509 ( 4.987 12.910 0.553) 13.851 3.943 ( 14.546 0.087 -1.917) 14.672 5.370 ( -12.740 -4.549 2.541) 13.764 8.675 ( 18.087 -18.138 1.119) 25.640 8.874 ( 4.232 -19.568 1.663) 20.089 9.327 ( -4.690 -4.019 0.581) 6.204 10.008 ( 23.652 20.518 1.944) 31.371 11.633 ( 27.118 22.867 -22.534) 42.024 12.689 ( -8.602 -6.262 1.642) 10.766 12.898 ( -15.420 -5.899 20.811) 26.564 13.522 ( -9.803 -13.105 0.523) 16.374 13.551 ( -6.751 -13.040 0.369) 14.689 14.358 ( 13.296 15.135 7.557) 21.517 15.602 ( -6.305 1.704 -10.181) 12.096 15.978 ( -0.618 11.069 -16.955) 20.258 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 19.155 5.527 0.933) 19.959 1.501 ( 20.372 -4.811 2.386) 21.068 2.058 ( 5.521 9.923 -4.222) 12.114 2.236 ( 6.958 5.880 0.449) 9.121 2.333 ( 2.091 4.252 1.030) 4.848 2.449 ( 13.210 6.006 0.679) 14.527 2.637 ( 7.626 3.221 -4.754) 9.546 2.855 ( 7.859 0.370 4.443) 9.036 3.104 ( -0.225 -0.678 -1.110) 1.320 3.624 ( 8.367 14.719 -0.933) 16.957 4.289 ( 18.755 -0.424 -2.001) 18.866 5.126 ( -10.758 -2.519 2.410) 11.308 8.833 ( -11.427 -7.461 4.165) 14.268 9.127 ( 26.098 -26.323 0.731) 37.075 9.389 ( 13.318 -28.970 -0.604) 31.891 10.443 ( 19.972 12.714 1.387) 23.716 12.025 ( 12.607 15.246 -7.165) 21.041 12.456 ( -12.780 -0.103 7.841) 14.994 12.732 ( -2.161 -6.893 -1.090) 7.305 13.296 ( -13.035 -16.041 0.909) 20.690 13.405 ( -7.787 -15.388 0.207) 17.248 14.622 ( 12.866 17.638 7.708) 23.152 15.426 ( -10.616 -0.691 -1.659) 10.766 15.929 ( -4.338 19.557 -14.991) 25.020 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 20.293 4.763 0.413) 20.849 1.848 ( 14.416 -1.551 1.029) 14.536 2.159 ( 4.573 9.786 -2.900) 11.185 2.311 ( 2.041 6.149 1.684) 6.694 2.357 ( 0.656 1.572 0.319) 1.733 2.662 ( 7.407 3.609 -2.670) 8.661 2.691 ( -0.461 6.303 -2.923) 6.963 3.015 ( 4.806 -3.646 2.426) 6.502 3.120 ( 2.266 1.781 2.478) 3.801 3.862 ( 14.671 12.650 -3.310) 19.652 4.648 ( 16.713 -0.071 -1.502) 16.781 4.977 ( -3.782 -2.434 1.961) 4.907 8.504 ( -19.315 0.007 1.733) 19.393 9.670 ( 27.534 -29.014 0.499) 40.002 9.751 ( 20.592 -42.762 0.242) 47.463 10.802 ( 16.254 0.658 -0.037) 16.267 12.139 ( -0.574 11.911 1.957) 12.084 12.255 ( -6.222 1.977 1.137) 6.627 12.745 ( 0.879 -12.382 -4.558) 13.224 13.005 ( -16.034 -16.494 1.070) 23.028 13.264 ( -5.189 -12.737 -0.159) 13.754 14.855 ( 10.314 19.334 7.519) 23.167 15.202 ( -11.369 0.446 0.125) 11.378 15.819 ( -6.270 23.807 -9.357) 26.337 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 18.278 4.300 1.418) 18.831 2.075 ( 8.554 0.628 0.045) 8.577 2.238 ( 3.348 10.157 -1.713) 10.831 2.332 ( 0.208 7.050 1.263) 7.165 2.369 ( 0.669 0.907 -0.385) 1.191 2.661 ( -1.969 6.225 -0.830) 6.582 2.756 ( 2.182 5.111 -5.518) 7.831 3.037 ( -0.639 -1.834 -0.512) 2.008 3.155 ( -0.198 -0.117 6.460) 6.464 4.147 ( 12.699 9.472 -5.456) 16.755 4.930 ( 11.070 0.185 -0.874) 11.106 4.973 ( 2.702 -3.043 2.008) 4.538 8.132 ( -16.653 2.100 -2.569) 16.980 10.140 ( 17.360 -43.050 0.478) 46.421 10.182 ( 22.747 -27.682 0.489) 35.833 11.089 ( 12.552 -17.095 -0.943) 21.229 12.078 ( -2.480 16.289 1.290) 16.527 12.207 ( -0.162 -4.316 0.442) 4.341 12.649 ( -14.083 -17.659 -0.335) 22.589 12.690 ( -11.916 -21.790 -0.522) 24.841 13.244 ( 2.533 -4.221 -0.904) 5.005 14.983 ( -5.813 6.773 0.864) 8.967 15.036 ( 3.348 17.368 6.375) 18.802 15.699 ( -5.300 26.098 -5.247) 27.143 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 2.915 1.023 -0.913) 3.222 2.235 ( 8.014 4.335 2.952) 9.578 2.295 ( 2.068 11.002 0.268) 11.197 2.323 ( -0.920 6.636 0.598) 6.726 2.395 ( 2.555 1.178 -0.366) 2.837 2.616 ( -2.430 6.808 -1.953) 7.488 2.762 ( -0.817 6.423 -6.557) 9.215 3.025 ( -0.277 -1.173 -0.614) 1.353 3.127 ( -1.489 -1.193 6.789) 7.052 4.327 ( 4.796 7.784 -6.786) 11.386 5.026 ( 2.040 -3.402 2.537) 4.709 5.085 ( 3.943 0.336 -0.545) 3.995 7.892 ( -6.594 2.964 -5.807) 9.273 10.390 ( 6.825 -36.893 0.207) 37.520 10.520 ( 9.637 -23.907 0.512) 25.781 11.279 ( 5.582 -36.017 -1.049) 36.462 12.101 ( 5.268 7.947 0.182) 9.536 12.233 ( 2.363 -1.357 1.645) 3.183 12.333 ( -14.158 3.635 0.551) 14.628 12.489 ( -7.916 -41.968 -0.774) 42.715 13.301 ( 1.973 -2.461 -0.621) 3.215 14.867 ( -3.270 6.433 -0.902) 7.273 15.110 ( 2.004 21.368 7.462) 22.722 15.624 ( -2.025 27.195 -3.193) 27.456 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 13.379 13.379 1.855) 19.011 1.140 ( 12.873 12.873 4.625) 18.784 2.157 ( 8.510 8.510 -7.710) 14.292 2.235 ( 11.296 11.296 0.717) 15.990 2.297 ( 8.834 8.834 2.837) 12.811 2.397 ( 6.884 6.884 2.751) 10.116 2.517 ( 4.298 4.298 -1.554) 6.274 2.824 ( 3.439 3.439 0.046) 4.863 3.124 ( 2.135 2.135 -3.456) 4.589 3.794 ( 12.739 12.739 0.449) 18.021 3.994 ( 7.844 7.844 -1.413) 11.183 5.236 ( -8.607 -8.607 2.644) 12.456 8.463 ( -1.247 -1.247 1.675) 2.432 8.569 ( -9.628 -9.628 1.279) 13.676 9.217 ( -7.871 -7.871 0.801) 11.160 10.343 ( 12.821 12.821 3.412) 18.450 12.073 ( 19.466 19.466 -11.354) 29.779 12.500 ( -12.196 -12.196 -2.210) 17.388 12.783 ( -4.631 -4.631 14.549) 15.955 13.232 ( -15.547 -15.547 0.442) 21.991 13.312 ( -10.688 -10.688 0.814) 15.137 14.685 ( 16.930 16.930 7.629) 25.129 15.531 ( -6.848 -6.848 -1.851) 9.860 16.215 ( 9.529 9.529 -19.437) 23.651 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 17.707 11.621 0.449) 21.185 1.486 ( 19.774 4.486 2.872) 20.479 2.272 ( 4.225 10.165 -5.613) 12.357 2.354 ( 2.838 3.252 0.795) 4.389 2.470 ( 4.589 11.099 2.621) 12.293 2.535 ( 8.910 4.039 1.227) 9.859 2.708 ( 12.073 2.920 -0.933) 12.457 2.854 ( 1.107 -0.936 1.585) 2.148 3.192 ( 2.937 8.751 -5.414) 10.701 3.969 ( 8.340 19.066 -0.414) 20.814 4.296 ( 18.875 1.840 -0.892) 18.985 5.051 ( -9.242 -5.110 2.417) 10.834 8.499 ( 1.539 -23.198 2.285) 23.361 8.612 ( 14.931 -21.507 1.155) 26.207 9.009 ( -12.027 -11.173 0.288) 16.419 10.530 ( 6.581 -2.395 2.538) 7.449 12.214 ( -12.502 -13.664 -2.525) 18.691 12.389 ( 7.772 10.156 -1.170) 12.842 12.716 ( -3.161 4.190 1.906) 5.584 12.922 ( -14.528 -20.348 1.451) 25.044 13.124 ( -7.871 -12.463 0.819) 14.763 15.010 ( 15.430 20.121 7.088) 26.328 15.374 ( -8.385 -3.692 -0.040) 9.162 16.321 ( 1.509 17.036 -13.527) 21.806 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 19.337 10.031 0.286) 21.786 1.860 ( 16.774 3.549 1.104) 17.181 2.343 ( 3.064 8.073 -3.393) 9.278 2.384 ( 0.664 1.868 -0.094) 1.984 2.547 ( 3.726 15.126 2.996) 15.863 2.685 ( 5.440 1.376 0.340) 5.621 2.828 ( 2.250 3.239 -2.145) 4.489 2.971 ( 7.445 0.099 0.955) 7.507 3.211 ( -0.715 7.874 -2.481) 8.287 4.173 ( 11.620 17.614 -1.932) 21.190 4.661 ( 16.989 1.804 -0.637) 17.096 4.907 ( -4.454 -4.518 1.964) 6.641 8.464 ( -10.797 -6.288 2.097) 12.669 8.893 ( 7.694 -39.717 -0.755) 40.463 9.015 ( 23.007 -33.642 0.799) 40.765 10.614 ( 1.697 -16.192 0.309) 16.283 11.949 ( -13.328 -27.189 -1.601) 30.322 12.367 ( -11.979 -2.899 1.947) 12.478 12.609 ( -5.656 -2.730 -2.430) 6.734 12.725 ( -6.416 -2.029 2.805) 7.290 13.051 ( 1.167 -9.336 -0.570) 9.426 15.210 ( -6.085 2.667 0.303) 6.651 15.291 ( 10.898 20.805 6.388) 24.340 16.300 ( -2.937 21.925 -8.282) 23.620 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 17.686 8.887 0.830) 19.811 2.127 ( 9.952 5.133 -0.385) 11.205 2.390 ( 0.966 1.877 -0.530) 2.177 2.399 ( 1.725 6.780 -1.411) 7.137 2.610 ( 2.423 16.518 0.916) 16.719 2.754 ( 1.847 4.816 0.049) 5.159 2.885 ( 3.292 3.919 -2.329) 5.623 3.037 ( -0.433 3.136 -0.611) 3.224 3.178 ( -2.630 4.028 1.162) 4.949 4.396 ( 9.937 14.733 -3.223) 18.061 4.883 ( 1.568 -5.697 1.918) 6.213 4.948 ( 11.456 1.747 -0.393) 11.595 8.169 ( -15.062 0.527 -1.829) 15.182 9.199 ( 19.847 -49.180 0.429) 53.035 9.510 ( 25.153 -37.293 0.509) 44.986 10.578 ( -5.943 -30.819 -0.955) 31.402 11.682 ( -13.621 -39.823 -0.893) 42.097 12.073 ( -14.026 -19.226 0.814) 23.812 12.440 ( -10.195 -2.971 -0.023) 10.619 12.667 ( -0.528 13.455 1.968) 13.608 13.109 ( 3.137 -9.527 -0.959) 10.076 15.100 ( -4.148 7.375 -0.556) 8.480 15.479 ( 7.242 22.901 6.618) 24.913 16.230 ( -3.481 24.754 -5.092) 25.511 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 3.068 5.791 -1.564) 6.737 2.345 ( 5.063 6.286 1.030) 8.137 2.411 ( 1.269 4.592 -0.832) 4.836 2.452 ( 4.940 5.634 1.251) 7.597 2.640 ( 0.591 16.366 -1.410) 16.437 2.760 ( -1.130 10.025 -0.871) 10.126 2.938 ( 1.355 8.239 -1.966) 8.578 3.006 ( -1.023 0.126 -0.691) 1.240 3.115 ( -2.750 1.778 2.537) 4.143 4.538 ( 3.837 12.813 -4.003) 13.962 4.927 ( 1.766 -6.453 2.254) 7.060 5.104 ( 4.030 1.720 -0.222) 4.387 7.947 ( -6.159 1.099 -4.313) 7.599 9.578 ( 14.649 -42.170 0.178) 44.642 9.928 ( 13.632 -33.703 0.459) 36.358 10.397 ( -9.433 -49.206 -0.684) 50.107 11.436 ( -8.897 -52.062 -0.296) 52.818 11.878 ( -5.038 -20.800 0.377) 21.405 12.284 ( -4.387 -2.922 0.965) 5.358 12.664 ( 0.028 18.670 1.017) 18.698 13.152 ( 1.074 -11.800 -0.739) 11.872 15.047 ( -1.237 11.285 -0.904) 11.389 15.575 ( 2.381 23.288 6.599) 24.322 16.179 ( -1.445 26.045 -3.660) 26.341 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 15.804 15.804 0.259) 22.352 1.681 ( 14.275 14.275 2.642) 20.359 2.395 ( 1.327 1.327 -0.055) 1.877 2.434 ( 5.600 5.600 -5.258) 9.506 2.574 ( 4.360 4.360 0.663) 6.201 2.759 ( 6.273 6.273 3.466) 9.525 2.788 ( 12.041 12.041 1.154) 17.068 2.835 ( -0.081 -0.081 0.409) 0.425 3.346 ( 4.956 4.956 -7.331) 10.142 4.332 ( 13.748 13.748 0.370) 19.447 4.405 ( 12.334 12.334 -0.839) 17.463 4.928 ( -6.864 -6.864 2.279) 9.971 8.118 ( -12.554 -12.554 1.098) 17.788 8.350 ( -4.342 -4.342 1.116) 6.241 8.775 ( -14.275 -14.275 0.609) 20.198 10.424 ( -6.811 -6.811 2.042) 9.846 11.804 ( -22.650 -22.650 -1.871) 32.086 12.452 ( -23.722 -23.722 0.418) 33.550 12.631 ( 9.293 9.293 -1.190) 13.197 12.831 ( 3.208 3.208 1.801) 4.881 12.896 ( -10.033 -10.033 0.983) 14.223 15.299 ( -2.356 -2.356 0.244) 3.341 15.393 ( 16.904 16.904 6.108) 24.673 16.565 ( 7.603 7.603 -9.754) 14.517 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 17.705 13.949 0.294) 22.542 2.000 ( 16.398 10.440 1.559) 19.502 2.413 ( 0.610 1.604 -0.197) 1.727 2.505 ( 2.313 7.393 -3.236) 8.395 2.680 ( 5.415 0.791 -0.196) 5.476 2.835 ( 2.962 3.607 -0.458) 4.689 2.866 ( 3.968 7.421 3.087) 8.963 3.048 ( 10.811 8.961 0.820) 14.066 3.377 ( -1.225 7.119 -5.705) 9.204 4.529 ( 9.394 17.662 -0.763) 20.019 4.733 ( 16.079 5.405 -0.155) 16.964 4.803 ( -4.792 -5.591 1.950) 7.618 8.041 ( 4.857 -29.517 0.665) 29.921 8.412 ( -4.359 -16.339 -0.064) 16.911 8.458 ( -2.449 -18.699 0.826) 18.876 10.273 ( -9.300 -16.205 0.597) 18.694 11.352 ( -22.797 -30.683 -1.038) 38.239 11.963 ( -24.131 -28.113 0.364) 37.051 12.608 ( -12.217 -2.512 -0.956) 12.509 12.816 ( 3.526 -3.164 0.110) 4.738 12.896 ( 2.241 1.562 2.134) 3.466 15.267 ( -0.510 4.019 -0.386) 4.070 15.693 ( 12.714 18.200 5.637) 22.905 16.644 ( 1.093 12.591 -6.435) 14.182 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 11.557 10.247 -0.142) 15.446 2.305 ( 15.935 12.259 0.564) 20.113 2.424 ( 0.718 1.913 -0.270) 2.062 2.542 ( 1.606 7.134 -1.198) 7.410 2.769 ( 3.310 1.854 -1.125) 3.957 2.904 ( 4.105 1.347 -1.633) 4.618 2.948 ( 3.395 7.954 3.209) 9.224 3.186 ( 2.792 13.756 0.546) 14.048 3.326 ( -3.412 8.690 -3.655) 10.026 4.695 ( 5.888 11.313 -1.064) 12.798 4.759 ( 1.721 -3.085 1.383) 3.794 5.010 ( 11.018 4.609 -0.000) 11.943 8.058 ( -15.900 -19.267 -1.200) 25.010 8.307 ( 19.931 -32.635 0.414) 38.242 8.800 ( 22.865 -32.029 0.443) 39.355 9.995 ( -20.032 -24.994 -0.528) 32.035 10.894 ( -23.392 -37.780 -0.128) 44.436 11.553 ( -15.722 -31.336 0.552) 35.063 12.346 ( -12.619 -6.885 -0.124) 14.376 12.848 ( 0.041 -15.379 -1.086) 15.417 12.946 ( 2.420 11.061 2.245) 11.543 15.274 ( 0.985 9.827 -0.892) 9.917 15.893 ( 7.446 18.206 5.294) 20.370 16.636 ( -1.283 15.821 -4.321) 16.451 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 3.402 10.348 -1.354) 10.977 2.428 ( 0.306 2.834 -0.396) 2.878 2.549 ( 2.519 8.169 -0.605) 8.570 2.602 ( 7.729 9.590 1.408) 12.397 2.806 ( 0.415 3.840 -2.210) 4.450 2.977 ( 0.882 3.285 1.569) 3.746 2.983 ( 1.556 1.000 -0.275) 1.870 3.189 ( -0.960 20.077 0.704) 20.112 3.263 ( -2.190 10.341 -2.506) 10.863 4.752 ( 1.379 -4.595 0.814) 4.866 4.835 ( 2.870 10.042 -0.730) 10.470 5.160 ( 3.868 4.025 0.055) 5.583 7.823 ( -6.460 -17.316 -1.872) 18.577 8.816 ( 29.011 -32.855 -0.236) 43.830 9.248 ( 17.628 -33.204 0.187) 37.594 9.482 ( -29.431 -37.780 -0.930) 47.900 10.463 ( -16.569 -44.139 0.697) 47.151 11.358 ( -4.389 -31.284 0.734) 31.599 12.158 ( -5.299 -9.515 0.157) 10.892 12.842 ( -0.284 -19.146 -0.965) 19.172 12.979 ( 0.853 12.762 1.571) 12.887 15.293 ( 0.612 12.860 -1.143) 12.926 15.990 ( 2.411 18.055 5.156) 18.931 16.612 ( -0.760 17.345 -3.352) 17.682 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 14.019 14.019 1.534) 19.885 2.252 ( 16.003 16.003 0.479) 22.637 2.441 ( 1.308 1.308 -0.010) 1.850 2.625 ( 4.101 4.101 -3.685) 6.871 2.708 ( 2.760 2.760 0.191) 3.907 2.869 ( 2.420 2.420 -2.020) 3.974 2.998 ( 5.164 5.164 3.669) 8.172 3.293 ( 12.945 12.945 0.911) 18.330 3.465 ( 1.853 1.853 -5.196) 5.820 4.677 ( -5.757 -5.757 1.710) 8.320 4.843 ( 11.538 11.538 0.198) 16.318 4.892 ( 11.024 11.024 -0.515) 15.599 7.596 ( -14.105 -14.105 -0.317) 19.950 8.136 ( -15.663 -15.663 0.109) 22.151 8.184 ( -3.243 -3.243 0.558) 4.620 9.992 ( -13.276 -13.276 1.028) 18.803 10.761 ( -28.656 -28.656 -0.214) 40.526 11.368 ( -30.174 -30.174 -0.048) 42.672 12.492 ( -10.859 -10.859 0.359) 15.361 12.594 ( -10.865 -10.865 -2.187) 15.520 13.036 ( 6.547 6.547 2.960) 9.721 15.365 ( 5.564 5.564 -0.902) 7.920 15.999 ( 12.596 12.596 4.688) 18.420 16.812 ( 4.967 4.967 -4.657) 8.428 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 1.105 2.024 0.191) 2.314 2.509 ( 10.729 12.598 0.619) 16.559 2.572 ( 15.191 14.256 0.511) 20.839 2.673 ( 1.607 5.910 -1.394) 6.281 2.781 ( 3.661 0.224 -0.983) 3.797 2.934 ( 3.809 2.182 -1.832) 4.757 3.077 ( 2.362 6.123 2.755) 7.117 3.469 ( -0.899 5.436 -3.868) 6.732 3.507 ( 7.915 16.084 0.663) 17.938 4.587 ( -2.674 -7.947 1.420) 8.504 5.006 ( 6.426 13.483 -0.313) 14.939 5.124 ( 9.870 6.427 -0.016) 11.778 7.418 ( -7.578 -31.665 -0.230) 32.560 7.936 ( 0.949 -15.614 -0.769) 15.661 8.312 ( 14.660 -15.838 0.309) 21.584 9.646 ( -24.022 -10.709 0.869) 26.316 10.212 ( -26.779 -30.653 0.553) 40.706 10.860 ( -18.462 -37.510 0.331) 41.809 12.181 ( -16.578 -9.087 -0.445) 18.910 12.461 ( -4.404 -22.240 -1.104) 22.699 13.134 ( 3.439 7.263 2.312) 8.362 15.471 ( 4.627 9.454 -1.346) 10.611 16.194 ( 7.086 12.108 4.037) 14.598 16.866 ( 1.025 7.810 -3.408) 8.583 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 0.363 2.246 0.117) 2.278 2.654 ( 3.676 12.387 -0.403) 12.927 2.688 ( 0.416 6.160 -0.021) 6.174 2.832 ( 3.582 3.931 -1.321) 5.480 2.836 ( 7.054 9.082 0.259) 11.502 3.001 ( 2.251 1.581 -1.244) 3.019 3.077 ( -2.085 6.796 2.522) 7.543 3.448 ( -0.773 7.870 -3.003) 8.459 3.599 ( 1.762 19.390 0.442) 19.475 4.570 ( 0.238 -10.281 1.130) 10.345 5.098 ( 2.493 12.752 -0.416) 13.000 5.258 ( 3.488 5.568 0.100) 6.571 7.265 ( -5.335 -34.051 0.123) 34.467 8.203 ( 20.432 -29.134 -1.854) 35.633 8.667 ( 16.188 -24.235 -0.178) 29.145 9.072 ( -28.283 -5.456 0.370) 28.807 9.731 ( -18.401 -28.844 1.409) 34.243 10.650 ( -4.159 -39.314 1.232) 39.553 11.928 ( -7.259 -12.829 -0.427) 14.747 12.401 ( -1.564 -24.708 -1.064) 24.780 13.178 ( 1.045 7.447 1.965) 7.773 15.536 ( 1.765 11.203 -1.586) 11.451 16.286 ( 2.247 11.743 3.720) 12.521 16.873 ( -0.012 9.259 -2.798) 9.673 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 1.391 1.391 0.608) 2.059 2.729 ( 6.858 6.858 -0.651) 9.720 2.782 ( 6.294 6.294 -0.360) 8.908 2.796 ( 1.667 1.667 -0.038) 2.358 2.858 ( 13.851 13.851 0.842) 19.607 2.987 ( 2.966 2.966 -1.432) 4.432 3.189 ( 4.408 4.408 2.535) 6.730 3.544 ( 2.397 2.397 -3.502) 4.874 3.784 ( 11.271 11.271 0.180) 15.941 4.443 ( -6.014 -6.014 0.975) 8.561 5.224 ( 7.531 7.531 0.045) 10.650 5.255 ( 6.945 6.945 -0.102) 9.822 6.909 ( -19.898 -19.898 0.364) 28.142 7.709 ( -4.340 -4.340 -2.060) 6.474 8.182 ( 1.980 1.980 -0.014) 2.801 9.464 ( -12.293 -12.293 2.446) 17.556 9.681 ( -22.714 -22.714 1.112) 32.141 10.150 ( -29.453 -29.453 0.312) 41.654 12.008 ( -13.327 -13.327 -0.437) 18.853 12.011 ( -15.899 -15.899 -1.266) 22.520 13.240 ( 3.613 3.613 2.255) 5.585 15.633 ( 6.614 6.614 -1.780) 9.521 16.378 ( 6.600 6.600 3.096) 9.833 16.967 ( 2.881 2.881 -2.685) 4.880 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 0.506 1.606 0.777) 1.854 2.782 ( 0.735 3.776 0.048) 3.848 2.827 ( 1.129 0.781 -0.789) 1.583 2.900 ( 3.237 9.860 0.116) 10.379 3.038 ( 1.865 1.921 -0.591) 2.741 3.096 ( 8.902 12.502 1.033) 15.382 3.224 ( -1.303 7.224 2.648) 7.803 3.573 ( 0.659 4.755 -3.261) 5.803 3.932 ( 3.391 13.782 -0.275) 14.195 4.368 ( -1.429 -9.502 0.324) 9.614 5.314 ( 2.238 8.735 0.006) 9.017 5.366 ( 3.106 4.858 0.056) 5.767 6.630 ( -7.584 -27.573 0.906) 28.612 7.776 ( 7.410 -11.833 -3.384) 14.366 8.304 ( 6.600 -12.479 -0.735) 14.136 9.075 ( -19.134 2.686 2.261) 19.453 9.330 ( -11.021 -11.714 1.859) 16.191 9.843 ( -4.425 -40.073 1.809) 40.358 11.681 ( -9.524 -11.189 -0.743) 14.712 11.900 ( -2.995 -24.278 -0.966) 24.481 13.285 ( 1.066 3.622 2.189) 4.365 15.724 ( 2.355 7.441 -2.039) 8.066 16.463 ( 2.055 6.289 2.603) 7.110 16.998 ( 0.621 3.889 -2.304) 4.562 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 0.579 0.579 1.163) 1.422 2.832 ( 1.118 1.118 0.073) 1.582 2.838 ( 0.495 0.495 0.329) 0.773 3.043 ( 3.638 3.638 0.321) 5.154 3.068 ( 1.068 1.068 -0.030) 1.510 3.288 ( 5.303 5.303 2.844) 8.021 3.338 ( 3.792 3.792 1.597) 5.595 3.638 ( 1.664 1.664 -3.280) 4.037 4.126 ( 4.976 4.976 -0.985) 7.105 4.222 ( -4.176 -4.176 -0.682) 5.945 5.433 ( 2.790 2.790 0.091) 3.947 5.438 ( 2.295 2.295 0.105) 3.248 6.237 ( -10.645 -10.645 1.221) 15.103 7.718 ( 2.709 2.709 -4.918) 6.234 8.150 ( -3.589 -3.589 -1.267) 5.232 9.098 ( -5.173 -5.173 3.485) 8.103 9.195 ( -11.411 -11.411 2.394) 16.314 9.231 ( -4.875 -4.875 2.431) 7.310 11.513 ( -7.336 -7.336 -0.863) 10.410 11.527 ( -8.450 -8.450 -0.775) 11.976 13.330 ( 1.051 1.051 2.277) 2.719 15.825 ( 2.591 2.591 -2.316) 4.334 16.543 ( 1.939 1.939 2.001) 3.395 17.044 ( 0.977 0.977 -2.029) 2.455 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 7.904) 7.904 0.655 ( 0.000 0.000 7.904) 7.904 1.136 ( -0.000 0.000 13.537) 13.537 1.548 ( 0.000 0.000 -4.939) 4.939 1.548 ( 0.000 0.000 -4.939) 4.939 2.206 ( 0.000 0.000 0.806) 0.806 2.206 ( 0.000 0.000 0.806) 0.806 2.783 ( -0.000 -0.000 -9.729) 9.729 3.211 ( 0.000 0.000 0.144) 0.144 3.211 ( 0.000 0.000 0.144) 0.144 3.946 ( 0.000 0.000 3.203) 3.203 5.837 ( 0.000 0.000 -0.021) 0.021 8.484 ( 0.000 0.000 0.612) 0.612 8.484 ( -0.000 0.000 0.612) 0.612 8.927 ( -0.000 0.000 -0.766) 0.766 8.927 ( 0.000 0.000 -0.766) 0.766 9.480 ( 0.000 0.000 0.251) 0.251 12.887 ( -0.000 0.000 -0.146) 0.146 13.833 ( 0.000 0.000 0.419) 0.419 13.833 ( 0.000 0.000 0.419) 0.419 13.843 ( 0.000 0.000 -0.307) 0.307 13.843 ( -0.000 0.000 -0.307) 0.307 15.503 ( 0.000 0.000 2.500) 2.500 16.052 ( 0.000 0.000 -0.538) 0.538 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 18.797 0.000 5.744) 19.655 0.881 ( 1.907 0.000 13.354) 13.489 1.089 ( 17.240 0.000 -2.768) 17.461 1.599 ( 4.820 0.000 -4.619) 6.676 1.798 ( 19.192 0.000 -0.289) 19.194 2.213 ( 0.690 0.000 0.758) 1.025 2.343 ( 10.377 0.000 4.509) 11.314 2.651 ( -7.448 0.000 -8.448) 11.262 3.202 ( -0.836 0.000 0.126) 0.846 3.310 ( 6.954 0.000 -0.436) 6.968 3.819 ( -5.173 0.000 2.506) 5.748 5.718 ( -10.787 0.000 0.718) 10.811 8.608 ( 12.280 0.000 0.585) 12.294 9.052 ( 12.404 0.000 -0.720) 12.425 9.115 ( 15.714 0.000 0.427) 15.720 9.467 ( -0.142 0.000 0.255) 0.292 9.535 ( 78.972 0.000 -11.818) 79.852 12.847 ( -3.660 0.000 -0.353) 3.676 13.740 ( -11.324 0.000 3.432) 11.833 13.798 ( -3.730 0.000 0.032) 3.730 13.813 ( -2.848 0.000 0.073) 2.849 14.042 ( 18.389 0.000 3.362) 18.693 15.223 ( -21.447 0.000 -4.604) 21.936 15.992 ( -5.908 0.000 -0.401) 5.922 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 6.604 0.000 4.335) 7.900 1.281 ( 20.058 0.000 3.650) 20.387 1.630 ( 28.106 0.000 -2.621) 28.228 1.723 ( 7.209 0.000 -3.845) 8.170 2.209 ( 20.442 0.000 0.842) 20.459 2.231 ( 1.083 0.000 0.619) 1.248 2.445 ( 0.389 0.000 3.399) 3.422 2.686 ( 10.113 0.000 -3.518) 10.708 3.178 ( -1.555 0.000 0.081) 1.557 3.383 ( 0.464 0.000 0.552) 0.721 3.905 ( 13.196 0.000 -1.037) 13.237 5.460 ( -14.048 0.000 1.226) 14.102 8.955 ( 22.036 0.000 0.510) 22.042 9.236 ( -6.707 0.000 2.477) 7.150 9.405 ( 22.649 0.000 -0.590) 22.657 9.672 ( 21.105 0.000 0.266) 21.107 10.896 ( 53.360 0.000 -10.188) 54.324 12.761 ( -4.422 0.000 -0.548) 4.456 13.321 ( -29.550 0.000 8.198) 30.666 13.683 ( -7.831 0.000 -0.049) 7.831 13.732 ( -5.284 0.000 0.133) 5.286 14.427 ( 16.269 0.000 15.726) 22.627 14.972 ( 0.035 0.000 -23.175) 23.175 15.823 ( -10.961 0.000 -0.826) 10.992 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 17.122 0.000 0.960) 17.148 1.642 ( 15.997 0.000 2.492) 16.189 1.869 ( 7.194 0.000 -2.905) 7.758 2.098 ( 17.585 0.000 -2.779) 17.804 2.253 ( 1.039 0.000 0.406) 1.116 2.448 ( 2.208 0.000 1.934) 2.936 2.548 ( 9.971 0.000 -1.555) 10.092 2.938 ( 14.739 0.000 2.091) 14.887 3.142 ( -2.032 0.000 0.025) 2.032 3.424 ( 5.789 0.000 -0.771) 5.840 4.244 ( 19.017 0.000 -1.530) 19.078 5.198 ( -11.463 0.000 1.301) 11.537 8.977 ( -18.386 0.000 2.629) 18.573 9.453 ( 27.298 0.000 0.406) 27.301 9.928 ( 29.331 0.000 -0.403) 29.334 10.100 ( 20.218 0.000 0.655) 20.229 11.688 ( 28.395 0.000 -3.476) 28.607 12.650 ( -17.155 0.000 6.710) 18.421 12.759 ( -12.624 0.000 -3.252) 13.036 13.486 ( -11.983 0.000 0.115) 11.983 13.604 ( -7.494 0.000 -0.072) 7.495 14.664 ( 9.812 0.000 14.159) 17.226 15.107 ( 8.026 0.000 -17.512) 19.264 15.569 ( -14.132 0.000 -2.092) 14.286 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 20.723 0.000 0.285) 20.725 1.912 ( 11.168 0.000 1.705) 11.298 2.000 ( 5.903 0.000 -1.924) 6.209 2.270 ( 0.605 0.000 0.141) 0.621 2.312 ( 4.813 0.000 -1.000) 4.916 2.488 ( 2.091 0.000 -1.509) 2.578 2.658 ( 2.060 0.000 -0.299) 2.081 3.100 ( -2.126 0.000 -0.022) 2.126 3.202 ( 9.717 0.000 3.754) 10.417 3.632 ( 13.935 0.000 -2.959) 14.246 4.612 ( 17.293 0.000 -1.136) 17.330 5.039 ( -3.824 0.000 1.092) 3.977 8.535 ( -25.004 0.000 1.007) 25.024 10.003 ( 27.061 0.000 0.305) 27.062 10.454 ( 15.353 0.000 0.292) 15.356 10.544 ( 32.127 0.000 -0.197) 32.128 12.062 ( 8.383 0.000 2.376) 8.713 12.204 ( -17.232 0.000 0.262) 17.234 12.796 ( 8.079 0.000 -3.169) 8.678 13.206 ( -16.278 0.000 0.296) 16.280 13.440 ( -8.892 0.000 -0.318) 8.897 14.852 ( 8.867 0.000 10.643) 13.853 15.165 ( -4.901 0.000 -3.529) 6.039 15.309 ( -8.784 0.000 -8.103) 11.951 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 20.188 0.000 0.582) 20.197 2.086 ( 6.045 0.000 0.683) 6.084 2.102 ( 4.667 0.000 -0.637) 4.711 2.276 ( -0.041 0.000 -0.106) 0.114 2.350 ( 0.415 0.000 -0.325) 0.527 2.522 ( 1.094 0.000 -1.795) 2.102 2.655 ( -2.245 0.000 -0.583) 2.319 3.061 ( -1.687 0.000 -0.048) 1.688 3.294 ( 0.149 0.000 3.773) 3.776 3.907 ( 12.309 0.000 -4.464) 13.093 4.906 ( 11.828 0.000 -0.666) 11.847 5.041 ( 2.969 0.000 0.977) 3.125 8.050 ( -21.947 0.000 -1.784) 22.020 10.489 ( 20.826 0.000 0.243) 20.827 10.709 ( 10.280 0.000 0.080) 10.281 11.181 ( 31.419 0.000 -0.025) 31.419 11.869 ( -11.761 0.000 0.538) 11.773 12.209 ( 3.082 0.000 0.567) 3.134 12.840 ( -20.454 0.000 0.434) 20.459 12.998 ( 10.456 0.000 -1.602) 10.578 13.264 ( -8.239 0.000 -0.535) 8.256 14.950 ( -10.688 0.000 0.936) 10.729 14.999 ( 4.131 0.000 9.193) 10.078 15.233 ( -2.005 0.000 -8.567) 8.799 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 1.552 0.000 0.224) 1.568 2.183 ( 2.414 0.000 -0.181) 2.421 2.270 ( -0.388 0.000 -0.082) 0.397 2.293 ( 13.197 0.000 2.512) 13.434 2.360 ( 2.208 0.000 -1.432) 2.631 2.523 ( -2.627 0.000 0.684) 2.715 2.568 ( -5.096 0.000 -3.202) 6.019 3.037 ( -0.659 0.000 -0.057) 0.661 3.263 ( -1.732 0.000 3.006) 3.469 4.082 ( 4.655 0.000 -4.977) 6.815 5.068 ( 4.217 0.000 -0.397) 4.236 5.103 ( 2.114 0.000 0.890) 2.294 7.732 ( -8.733 0.000 -3.760) 9.508 10.786 ( 8.141 0.000 0.229) 8.145 10.854 ( 3.904 0.000 0.269) 3.913 11.708 ( -4.236 0.000 -1.267) 4.421 11.762 ( 25.129 0.000 -0.019) 25.129 12.246 ( 0.885 0.000 1.435) 1.686 12.410 ( -21.226 0.000 0.598) 21.235 13.139 ( -3.660 0.000 -0.673) 3.722 13.156 ( 4.493 0.000 -0.494) 4.520 14.783 ( -4.720 0.000 -0.575) 4.755 15.041 ( 0.240 0.000 8.159) 8.163 15.217 ( 0.150 0.000 -5.121) 5.123 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 8.400 8.400 5.988) 13.303 0.865 ( -2.538 -2.538 7.390) 8.216 1.423 ( 24.523 24.523 -0.982) 34.695 1.682 ( 6.360 6.360 -5.021) 10.301 1.925 ( 12.476 12.476 0.535) 17.652 2.256 ( 2.648 2.648 0.845) 3.839 2.407 ( 4.760 4.760 6.659) 9.469 2.606 ( -0.786 -0.786 -8.771) 8.841 3.207 ( -2.420 -2.420 -0.426) 3.449 3.377 ( 8.029 8.029 0.206) 11.357 3.793 ( -0.411 -0.411 1.208) 1.340 5.632 ( -8.244 -8.244 0.974) 11.700 8.503 ( 0.696 0.696 0.970) 1.382 8.850 ( -4.053 -4.053 -0.346) 5.742 9.434 ( -2.614 -2.614 0.466) 3.726 9.546 ( 25.191 25.191 0.642) 35.632 10.306 ( 55.671 55.671 -12.477) 79.713 12.793 ( -4.990 -4.990 -0.601) 7.082 13.668 ( -11.876 -11.876 6.631) 18.058 13.689 ( -7.236 -7.236 0.255) 10.236 13.695 ( -7.219 -7.219 0.012) 10.210 14.310 ( 19.498 19.498 9.794) 29.262 15.108 ( -6.641 -6.641 -15.158) 17.831 15.941 ( -5.070 -5.070 -0.593) 7.195 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 8.800 3.481 2.951) 9.913 1.165 ( 20.042 -3.541 3.616) 20.672 1.818 ( 7.375 8.563 -4.254) 12.076 1.909 ( 22.597 19.896 -0.752) 30.117 2.238 ( 16.872 3.291 0.578) 17.200 2.303 ( 2.442 6.113 0.729) 6.623 2.440 ( 0.632 -0.231 1.303) 1.466 2.721 ( 9.870 3.839 -1.649) 10.718 3.131 ( -4.177 -3.839 -0.296) 5.681 3.520 ( 4.457 12.361 0.331) 13.144 3.908 ( 13.131 0.610 -0.932) 13.178 5.417 ( -12.495 -4.355 1.299) 13.295 8.701 ( 17.601 -17.031 0.872) 24.508 8.902 ( 7.477 -21.097 0.641) 22.392 9.342 ( -5.763 -3.420 0.550) 6.724 10.048 ( 23.906 22.524 1.208) 32.867 11.296 ( 40.843 31.440 -7.743) 52.121 12.673 ( -6.407 -8.465 -0.903) 10.655 13.241 ( -27.134 -8.012 7.901) 29.375 13.536 ( -9.425 -13.071 0.628) 16.127 13.558 ( -6.964 -12.440 0.191) 14.258 14.642 ( 12.312 15.180 18.423) 26.859 15.144 ( 9.933 15.843 -25.593) 31.696 15.798 ( -8.895 -1.930 -2.042) 9.328 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 17.378 4.917 0.704) 18.074 1.558 ( 18.445 -4.540 2.025) 19.103 1.965 ( 7.235 8.619 -3.091) 11.669 2.251 ( 10.150 10.528 0.736) 14.643 2.343 ( 1.775 7.892 -0.167) 8.091 2.471 ( 6.101 3.754 1.010) 7.234 2.553 ( 9.731 0.865 -2.439) 10.069 2.939 ( 11.632 -0.038 2.797) 11.964 3.068 ( -1.341 -4.266 -1.719) 4.791 3.608 ( 6.263 15.249 -0.405) 16.490 4.248 ( 19.104 0.596 -1.195) 19.150 5.173 ( -11.092 -2.483 1.316) 11.442 8.919 ( -11.875 -7.913 2.652) 14.514 9.143 ( 25.711 -25.775 0.519) 36.409 9.374 ( 13.896 -29.601 -0.550) 32.705 10.472 ( 18.700 14.091 0.872) 23.431 11.919 ( 22.117 18.856 -2.406) 29.163 12.560 ( -5.415 -11.026 1.655) 12.395 12.727 ( -20.809 -0.524 0.526) 20.822 13.314 ( -12.941 -15.357 0.529) 20.089 13.410 ( -7.929 -14.562 0.134) 16.581 14.856 ( 10.438 15.914 11.774) 22.380 15.319 ( 2.949 12.065 -9.152) 15.428 15.623 ( -6.646 9.898 -7.800) 14.247 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 20.516 4.659 0.253) 21.039 1.874 ( 13.095 -2.090 0.964) 13.296 2.099 ( 6.108 8.527 -1.937) 10.666 2.346 ( 1.689 5.536 1.137) 5.899 2.362 ( 0.149 5.527 0.136) 5.530 2.587 ( 4.296 9.625 -2.341) 10.797 2.668 ( 2.612 1.022 -0.289) 2.819 3.031 ( -0.170 -4.740 -0.114) 4.745 3.185 ( 8.474 -1.789 2.092) 8.910 3.795 ( 12.032 14.388 -1.961) 18.858 4.618 ( 17.323 0.687 -0.887) 17.359 5.015 ( -4.128 -2.444 1.086) 4.918 8.539 ( -23.339 0.112 1.033) 23.362 9.681 ( 27.393 -28.806 0.348) 39.753 9.755 ( 21.296 -43.239 0.073) 48.199 10.801 ( 14.863 0.974 -0.006) 14.895 12.170 ( 4.452 5.464 0.568) 7.071 12.306 ( -13.755 8.785 2.790) 16.558 12.637 ( 3.936 -12.922 -4.044) 14.101 13.024 ( -16.070 -15.813 0.506) 22.551 13.261 ( -5.977 -12.477 -0.087) 13.835 15.060 ( 9.658 17.779 8.928) 22.115 15.204 ( -10.941 0.778 0.060) 10.969 15.577 ( -0.624 24.927 -10.036) 26.879 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 19.766 4.070 0.615) 20.190 2.076 ( 7.333 -0.349 0.033) 7.342 2.206 ( 4.679 8.740 -0.925) 9.957 2.356 ( -0.634 7.765 0.619) 7.815 2.359 ( 0.043 2.259 -0.243) 2.272 2.638 ( 1.114 9.678 -1.226) 9.819 2.683 ( -1.012 3.055 -0.901) 3.342 3.021 ( -0.737 -2.990 -0.620) 3.141 3.267 ( 0.014 -2.671 2.929) 3.964 4.037 ( 10.993 11.973 -3.323) 16.590 4.912 ( 11.825 0.681 -0.521) 11.856 5.009 ( 2.647 -3.186 0.953) 4.250 8.079 ( -20.978 2.677 -1.608) 21.209 10.150 ( 17.237 -43.102 0.314) 46.422 10.191 ( 22.789 -27.490 0.248) 35.709 11.070 ( 12.104 -17.481 -0.562) 21.270 12.108 ( -5.239 16.639 0.960) 17.471 12.216 ( 1.308 -6.081 0.247) 6.225 12.634 ( -6.265 -24.324 -0.677) 25.127 12.686 ( -17.214 -12.453 0.074) 21.247 13.225 ( 2.355 -4.281 -0.565) 4.918 14.985 ( -9.664 3.407 -0.050) 10.247 15.225 ( 6.371 19.162 8.546) 21.927 15.547 ( -2.073 26.644 -7.290) 27.701 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 2.243 0.041 -0.593) 2.320 2.271 ( 4.609 6.775 0.346) 8.202 2.313 ( 3.796 7.861 0.639) 8.753 2.343 ( 1.514 4.372 1.358) 4.822 2.377 ( 6.303 3.018 -1.234) 7.096 2.589 ( -6.914 4.677 -0.057) 8.347 2.668 ( 0.174 10.425 -2.122) 10.640 3.008 ( -0.398 -2.365 -0.678) 2.493 3.234 ( -1.771 -2.811 2.597) 4.217 4.194 ( 4.250 10.596 -3.866) 12.054 5.067 ( 2.297 -3.258 0.917) 4.090 5.074 ( 3.980 0.363 -0.330) 4.010 7.774 ( -8.393 3.975 -3.471) 9.914 10.395 ( 6.572 -37.087 0.168) 37.665 10.530 ( 9.656 -23.781 0.269) 25.668 11.256 ( 5.499 -35.152 -0.724) 35.586 12.106 ( 5.405 8.739 0.211) 10.277 12.266 ( 3.555 -4.743 0.955) 6.004 12.345 ( -14.902 3.415 0.411) 15.294 12.473 ( -8.055 -39.191 -0.503) 40.014 13.287 ( 2.302 -2.421 -0.409) 3.366 14.848 ( -3.667 6.480 -0.558) 7.466 15.306 ( 1.838 20.769 9.053) 22.731 15.515 ( -0.859 26.504 -6.458) 27.293 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 11.282 11.282 1.109) 15.994 1.248 ( 11.443 11.443 3.770) 16.617 2.004 ( 8.990 8.990 -4.763) 13.576 2.267 ( 12.737 12.737 1.623) 18.086 2.348 ( 7.656 7.656 1.211) 10.895 2.435 ( 6.692 6.692 0.792) 9.497 2.475 ( 6.119 6.119 -1.645) 8.808 2.831 ( 6.277 6.277 0.430) 8.887 3.051 ( -3.486 -3.486 -2.329) 5.452 3.803 ( 12.749 12.749 0.275) 18.032 3.966 ( 8.082 8.082 -0.830) 11.460 5.287 ( -8.576 -8.576 1.408) 12.210 8.502 ( -1.304 -1.304 1.360) 2.292 8.589 ( -9.143 -9.143 0.390) 12.935 9.235 ( -7.921 -7.921 0.598) 11.217 10.412 ( 13.344 13.344 2.049) 18.982 11.901 ( 26.960 26.960 -4.025) 38.339 12.454 ( -12.597 -12.597 -1.377) 17.867 13.019 ( -13.335 -13.335 5.840) 19.742 13.240 ( -15.382 -15.382 0.226) 21.755 13.330 ( -10.431 -10.431 0.528) 14.761 14.930 ( 14.030 14.030 12.988) 23.714 15.419 ( 5.857 5.857 -9.599) 12.678 15.814 ( 6.422 6.422 -10.977) 14.247 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 17.006 11.243 0.369) 20.390 1.554 ( 17.545 4.874 2.375) 18.364 2.157 ( 6.629 9.683 -3.590) 12.272 2.369 ( 1.388 1.796 0.378) 2.301 2.527 ( 7.627 5.715 1.972) 9.733 2.558 ( 6.764 8.613 0.798) 10.980 2.678 ( 9.506 10.189 -1.372) 14.002 2.919 ( 2.538 -1.876 4.480) 5.480 3.048 ( 4.011 2.867 -6.838) 8.430 3.962 ( 7.105 19.555 -0.165) 20.806 4.278 ( 19.212 2.826 -0.509) 19.425 5.098 ( -9.625 -5.141 1.332) 10.993 8.542 ( 3.331 -25.462 1.116) 25.703 8.641 ( 14.198 -21.112 1.062) 25.464 9.014 ( -13.779 -10.005 0.132) 17.029 10.583 ( 4.549 -1.888 1.581) 5.173 12.165 ( -11.048 -12.209 -1.395) 16.525 12.364 ( 14.056 9.285 -0.768) 16.863 12.751 ( -13.654 1.046 0.944) 13.727 12.952 ( -12.639 -18.774 0.937) 22.651 13.141 ( -8.329 -12.183 0.512) 14.767 15.205 ( 13.533 18.148 8.357) 24.132 15.371 ( -7.034 -2.555 -0.217) 7.487 15.997 ( 8.277 20.981 -11.994) 25.546 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 19.564 10.008 0.238) 21.977 1.886 ( 14.841 3.997 0.912) 15.397 2.275 ( 5.282 8.537 -2.059) 10.248 2.381 ( 0.094 1.192 -0.143) 1.204 2.614 ( 2.380 13.916 2.357) 14.313 2.694 ( 5.368 3.499 0.360) 6.417 2.779 ( 2.413 5.880 -1.745) 6.591 2.988 ( 3.244 2.345 0.475) 4.031 3.153 ( 5.125 -0.326 -1.996) 5.510 4.137 ( 10.126 18.937 -0.974) 21.496 4.648 ( 17.230 2.661 -0.361) 17.438 4.945 ( -4.863 -4.537 1.072) 6.737 8.508 ( -15.066 -5.307 1.302) 16.026 8.881 ( 9.291 -41.254 -0.292) 42.289 9.027 ( 23.050 -33.567 0.283) 40.720 10.621 ( -0.396 -15.908 0.212) 15.914 11.916 ( -12.596 -27.188 -0.962) 29.979 12.417 ( -15.823 -8.770 2.016) 18.203 12.556 ( -1.098 2.088 -1.973) 3.075 12.774 ( -5.635 0.511 1.319) 5.810 13.040 ( -0.497 -10.247 -0.321) 10.264 15.216 ( -7.669 1.134 0.199) 7.755 15.456 ( 11.296 20.280 6.527) 24.114 16.096 ( 1.930 24.340 -7.684) 25.597 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 18.135 8.286 0.589) 19.947 2.119 ( 8.812 5.330 -0.330) 10.303 2.367 ( 4.000 7.574 -0.901) 8.612 2.380 ( -0.084 1.522 -0.423) 1.582 2.634 ( -0.095 14.040 0.889) 14.068 2.765 ( 1.858 8.276 0.832) 8.523 2.834 ( 3.244 5.747 -1.831) 6.848 3.012 ( -0.608 4.813 -1.083) 4.971 3.203 ( -0.529 -2.797 0.764) 2.947 4.335 ( 8.980 17.027 -1.686) 19.324 4.917 ( 1.618 -5.885 0.903) 6.170 4.940 ( 11.677 2.303 -0.226) 11.905 8.131 ( -18.511 1.381 -1.154) 18.598 9.209 ( 20.034 -49.231 0.289) 53.152 9.520 ( 25.079 -37.320 0.279) 44.965 10.558 ( -6.391 -30.660 -0.576) 31.325 11.665 ( -12.877 -39.339 -0.512) 41.396 12.091 ( -14.649 -19.709 0.531) 24.563 12.440 ( -8.542 -2.801 0.038) 8.989 12.706 ( -1.803 14.162 1.152) 14.322 13.089 ( 3.399 -9.655 -0.635) 10.256 15.089 ( -4.793 7.056 -0.276) 8.535 15.642 ( 7.256 21.003 6.247) 23.083 16.097 ( -1.113 25.986 -5.375) 26.560 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 2.431 5.603 -0.933) 6.178 2.368 ( 2.256 3.552 0.931) 4.310 2.391 ( 2.673 4.937 -0.876) 5.682 2.472 ( 9.509 6.973 0.268) 11.794 2.615 ( -2.202 11.875 -0.330) 12.082 2.758 ( -2.291 15.628 0.300) 15.797 2.901 ( 3.135 9.429 -1.138) 10.001 2.979 ( -2.190 2.267 -1.063) 3.326 3.162 ( -2.100 -3.761 1.247) 4.484 4.464 ( 3.534 15.705 -1.988) 16.220 4.964 ( 1.857 -6.801 0.859) 7.102 5.099 ( 4.127 2.085 -0.125) 4.625 7.859 ( -7.522 3.100 -2.601) 8.541 9.582 ( 14.134 -42.201 0.109) 44.505 9.937 ( 13.590 -33.886 0.255) 36.510 10.382 ( -8.845 -49.340 -0.472) 50.129 11.431 ( -8.458 -51.108 -0.109) 51.803 11.886 ( -5.348 -20.576 0.237) 21.261 12.303 ( -3.983 -3.798 0.581) 5.534 12.685 ( -0.447 19.300 0.634) 19.316 13.136 ( 1.208 -12.019 -0.476) 12.089 15.028 ( -1.443 11.174 -0.563) 11.281 15.739 ( 2.430 21.237 6.458) 22.330 16.075 ( -0.774 26.800 -4.658) 27.213 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 15.756 15.756 0.237) 22.284 1.745 ( 13.422 13.422 2.250) 19.114 2.322 ( 6.616 6.616 -3.597) 10.024 2.392 ( 0.949 0.949 -0.175) 1.354 2.588 ( 4.154 4.154 0.451) 5.891 2.794 ( 1.148 1.148 -0.043) 1.624 2.807 ( 11.756 11.756 0.457) 16.631 2.933 ( 4.670 4.670 8.213) 10.540 3.144 ( 5.318 5.318 -10.181) 12.658 4.339 ( 13.672 13.672 0.230) 19.337 4.389 ( 12.460 12.460 -0.448) 17.626 4.973 ( -7.134 -7.134 1.252) 10.166 8.137 ( -13.048 -13.048 0.515) 18.460 8.377 ( -4.806 -4.806 0.929) 6.859 8.787 ( -14.500 -14.500 0.308) 20.508 10.467 ( -8.127 -8.127 1.282) 11.565 11.766 ( -21.939 -21.939 -1.142) 31.047 12.460 ( -23.892 -23.892 0.236) 33.789 12.605 ( 8.618 8.618 -0.836) 12.216 12.869 ( 3.631 3.631 1.166) 5.265 12.917 ( -10.190 -10.190 0.599) 14.424 15.306 ( -3.221 -3.221 0.232) 4.561 15.549 ( 15.976 15.976 6.085) 23.399 16.333 ( 12.207 12.207 -8.370) 19.185 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 17.903 14.107 0.313) 22.796 2.037 ( 14.660 10.898 1.295) 18.313 2.407 ( 0.743 1.790 -0.172) 1.946 2.431 ( 4.547 6.593 -2.497) 8.390 2.685 ( 4.768 0.652 0.335) 4.824 2.806 ( 1.500 0.089 -1.058) 1.838 2.966 ( 4.621 13.805 3.913) 15.075 3.082 ( 8.512 6.173 3.153) 10.977 3.220 ( 2.050 6.370 -7.756) 10.244 4.516 ( 8.658 18.683 -0.329) 20.594 4.731 ( 16.565 5.694 -0.033) 17.516 4.839 ( -5.481 -5.966 0.990) 8.162 8.053 ( 4.332 -31.230 0.298) 31.530 8.427 ( -12.049 -14.050 1.123) 18.543 8.460 ( 4.048 -20.243 -0.547) 20.651 10.285 ( -10.764 -15.828 0.376) 19.145 11.331 ( -21.859 -29.849 -0.634) 37.003 11.971 ( -24.054 -28.733 0.237) 37.473 12.588 ( -10.471 -1.159 -0.585) 10.551 12.817 ( 0.750 -11.743 0.033) 11.767 12.940 ( 3.072 8.920 1.309) 9.524 15.261 ( -1.185 3.459 -0.119) 3.658 15.828 ( 11.947 16.687 4.922) 21.105 16.490 ( 4.267 15.061 -5.519) 16.598 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 9.358 10.912 0.314) 14.378 2.314 ( 16.486 12.269 0.149) 20.551 2.417 ( 0.393 2.312 -0.279) 2.362 2.514 ( 3.750 6.890 -1.003) 7.908 2.757 ( 2.349 1.761 0.037) 2.936 2.865 ( 4.108 0.692 -1.372) 4.386 3.031 ( 2.151 9.350 3.520) 10.219 3.193 ( 1.893 12.963 -0.328) 13.105 3.234 ( -0.306 7.562 -3.340) 8.273 4.680 ( 7.158 16.727 -0.337) 18.198 4.781 ( -0.077 -7.280 0.537) 7.301 5.010 ( 11.109 4.792 0.005) 12.099 8.034 ( -16.612 -18.208 -0.726) 24.658 8.315 ( 18.976 -33.405 0.241) 38.419 8.809 ( 22.673 -32.103 0.258) 39.303 9.984 ( -20.842 -24.124 -0.328) 31.882 10.892 ( -22.463 -36.981 -0.067) 43.269 11.564 ( -15.460 -31.549 0.358) 35.135 12.344 ( -12.162 -7.180 -0.067) 14.124 12.829 ( -0.068 -16.385 -0.520) 16.393 12.988 ( 1.777 12.155 1.214) 12.344 15.257 ( 0.515 9.377 -0.515) 9.405 16.018 ( 7.187 16.407 4.507) 18.470 16.529 ( 0.352 17.191 -3.948) 17.642 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 2.673 11.156 -0.723) 11.494 2.420 ( 0.084 2.847 -0.240) 2.858 2.540 ( 2.864 8.373 -0.233) 8.852 2.627 ( 9.143 8.843 0.578) 12.733 2.771 ( -1.211 4.984 -0.721) 5.179 2.942 ( 2.693 0.789 -1.321) 3.101 3.047 ( -0.413 3.008 2.681) 4.050 3.191 ( -0.750 13.572 -1.797) 13.711 3.210 ( -1.455 15.958 -0.501) 16.032 4.775 ( 2.239 7.212 1.169) 7.641 4.813 ( 1.944 -0.492 -1.127) 2.300 5.161 ( 3.897 4.192 0.040) 5.723 7.785 ( -6.893 -14.546 -1.147) 16.138 8.811 ( 28.655 -34.006 -0.157) 44.470 9.252 ( 17.314 -33.495 0.124) 37.705 9.463 ( -29.614 -37.581 -0.585) 47.850 10.477 ( -15.882 -43.271 0.437) 46.095 11.373 ( -4.299 -30.794 0.469) 31.096 12.161 ( -5.162 -10.239 0.104) 11.468 12.823 ( -0.303 -19.379 -0.598) 19.390 13.011 ( 0.555 13.303 0.965) 13.349 15.269 ( 0.469 12.470 -0.719) 12.500 16.113 ( 2.367 16.043 4.456) 16.818 16.526 ( -0.285 18.318 -3.349) 18.624 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 16.205 16.205 0.391) 22.920 2.291 ( 13.605 13.605 1.515) 19.301 2.440 ( 1.547 1.547 -0.079) 2.189 2.543 ( 4.807 4.807 -2.760) 7.338 2.715 ( 2.545 2.545 0.351) 3.616 2.825 ( 2.141 2.141 -1.476) 3.368 3.104 ( 3.562 3.562 5.040) 7.126 3.310 ( 12.881 12.881 0.473) 18.223 3.329 ( 3.806 3.806 -5.961) 8.031 4.713 ( -6.061 -6.061 1.126) 8.645 4.847 ( 11.442 11.442 0.122) 16.182 4.880 ( 11.307 11.307 -0.436) 15.996 7.590 ( -14.562 -14.562 -0.192) 20.594 8.139 ( -16.367 -16.367 0.109) 23.147 8.195 ( -3.235 -3.235 0.298) 4.585 10.013 ( -12.918 -12.918 0.641) 18.280 10.757 ( -27.833 -27.833 -0.132) 39.362 11.367 ( -30.351 -30.351 -0.028) 42.923 12.499 ( -11.289 -11.289 0.220) 15.967 12.552 ( -10.209 -10.209 -1.152) 14.484 13.093 ( 6.017 6.017 1.624) 8.662 15.348 ( 4.982 4.982 -0.495) 7.063 16.109 ( 11.534 11.534 3.829) 16.755 16.703 ( 6.827 6.827 -3.875) 10.403 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 1.008 2.493 0.067) 2.690 2.529 ( 9.379 13.414 0.929) 16.395 2.582 ( 14.638 14.291 0.297) 20.460 2.633 ( 4.680 5.284 -1.671) 7.253 2.771 ( 2.645 0.739 0.011) 2.746 2.893 ( 4.491 2.303 -1.339) 5.222 3.152 ( 1.061 5.722 3.221) 6.651 3.371 ( 0.821 5.881 -3.914) 7.112 3.520 ( 7.655 15.842 0.355) 17.598 4.616 ( -3.054 -8.292 0.874) 8.879 4.999 ( 6.204 14.189 -0.226) 15.487 5.124 ( 10.113 6.283 0.002) 11.906 7.414 ( -6.998 -31.233 -0.150) 32.008 7.921 ( -0.350 -16.629 -0.451) 16.638 8.318 ( 14.357 -16.078 0.174) 21.556 9.664 ( -24.764 -8.840 0.532) 26.300 10.223 ( -25.994 -30.054 0.340) 39.737 10.867 ( -17.458 -37.764 0.221) 41.605 12.172 ( -16.668 -9.473 -0.288) 19.174 12.439 ( -4.255 -22.162 -0.625) 22.575 13.181 ( 2.996 7.298 1.393) 8.011 15.443 ( 4.218 8.938 -0.824) 9.918 16.287 ( 6.523 10.700 3.225) 12.940 16.785 ( 2.080 8.947 -2.865) 9.622 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 0.330 2.983 0.071) 3.002 2.648 ( 2.791 13.673 -0.119) 13.956 2.687 ( 1.645 6.114 -0.088) 6.332 2.800 ( 1.835 1.180 -0.980) 2.392 2.849 ( 7.718 11.430 0.455) 13.799 2.974 ( 2.655 2.343 -0.871) 3.647 3.140 ( -1.847 7.496 2.399) 8.084 3.375 ( -0.095 7.305 -2.725) 7.797 3.607 ( 1.610 18.842 0.227) 18.912 4.593 ( 0.072 -10.981 0.696) 11.003 5.089 ( 2.479 13.531 -0.268) 13.759 5.261 ( 3.525 5.527 0.068) 6.556 7.268 ( -5.212 -32.820 0.074) 33.231 8.166 ( 19.282 -30.792 -1.124) 36.348 8.663 ( 15.505 -24.739 -0.109) 29.197 9.080 ( -27.999 -3.396 0.235) 28.205 9.759 ( -17.512 -28.304 0.827) 33.293 10.676 ( -3.589 -38.765 0.791) 38.939 11.920 ( -7.205 -13.307 -0.256) 15.135 12.379 ( -1.625 -24.715 -0.673) 24.778 13.218 ( 0.878 7.785 1.231) 7.930 15.503 ( 1.623 10.687 -1.007) 10.857 16.372 ( 2.081 10.106 2.987) 10.742 16.805 ( 0.315 10.114 -2.422) 10.405 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 1.719 1.719 0.349) 2.457 2.709 ( 4.262 4.262 -0.747) 6.074 2.782 ( 9.673 9.673 0.152) 13.680 2.796 ( 1.913 1.913 0.018) 2.705 2.878 ( 13.895 13.895 0.772) 19.666 2.955 ( 3.818 3.818 -1.117) 5.514 3.259 ( 4.265 4.265 3.062) 6.765 3.454 ( 2.704 2.704 -3.683) 5.309 3.787 ( 10.647 10.647 0.066) 15.057 4.463 ( -6.633 -6.633 0.589) 9.399 5.225 ( 7.505 7.505 0.043) 10.614 5.253 ( 7.145 7.145 -0.061) 10.105 6.916 ( -19.151 -19.151 0.199) 27.085 7.668 ( -5.799 -5.799 -1.177) 8.285 8.181 ( 1.425 1.425 -0.081) 2.016 9.514 ( -11.483 -11.483 1.528) 16.311 9.704 ( -22.084 -22.084 0.694) 31.239 10.156 ( -28.756 -28.756 0.187) 40.667 11.985 ( -15.667 -15.667 -0.783) 22.170 11.999 ( -13.660 -13.660 -0.275) 19.319 13.286 ( 3.565 3.565 1.409) 5.235 15.596 ( 6.209 6.209 -1.123) 8.852 16.449 ( 5.740 5.740 2.396) 8.464 16.904 ( 3.584 3.584 -2.156) 5.508 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 0.594 2.175 0.484) 2.306 2.779 ( 2.546 3.475 -0.225) 4.314 2.815 ( -0.004 1.701 -0.208) 1.714 2.904 ( 2.657 10.821 0.110) 11.143 3.026 ( 2.603 2.650 -0.315) 3.728 3.114 ( 8.051 13.582 0.434) 15.795 3.299 ( -0.214 7.432 3.374) 8.165 3.487 ( 0.757 4.163 -3.646) 5.586 3.926 ( 3.154 12.907 -0.214) 13.288 4.375 ( -1.946 -10.486 0.204) 10.667 5.315 ( 2.266 8.944 0.011) 9.226 5.367 ( 3.156 4.861 0.050) 5.796 6.649 ( -7.265 -27.040 0.563) 28.005 7.707 ( 6.223 -13.368 -2.023) 14.884 8.288 ( 5.894 -13.145 -0.488) 14.414 9.122 ( -19.114 4.408 1.417) 19.667 9.367 ( -10.346 -11.364 1.073) 15.406 9.881 ( -3.249 -39.351 1.162) 39.502 11.665 ( -9.405 -11.410 -0.473) 14.794 11.879 ( -3.114 -24.105 -0.623) 24.313 13.331 ( 1.035 3.793 1.393) 4.171 15.681 ( 2.203 7.023 -1.305) 7.475 16.522 ( 1.772 5.241 2.002) 5.884 16.945 ( 0.851 4.440 -1.820) 4.873 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.56e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 0.772 0.772 0.705) 1.300 2.832 ( 1.824 1.824 -0.020) 2.579 2.844 ( 0.643 0.643 0.168) 0.924 3.051 ( 3.436 3.436 0.305) 4.868 3.069 ( 1.611 1.611 0.062) 2.279 3.341 ( 7.780 7.780 1.155) 11.063 3.401 ( 2.180 2.180 4.020) 5.066 3.545 ( 1.538 1.538 -4.502) 5.000 4.105 ( 4.569 4.569 -0.660) 6.495 4.207 ( -5.103 -5.103 -0.429) 7.230 5.435 ( 2.831 2.831 0.071) 4.005 5.440 ( 2.330 2.330 0.071) 3.296 6.263 ( -10.484 -10.484 0.774) 14.846 7.618 ( 1.347 1.347 -2.935) 3.499 8.124 ( -3.914 -3.914 -0.809) 5.594 9.170 ( -4.921 -4.921 2.185) 7.294 9.253 ( -7.940 -7.940 2.174) 11.437 9.270 ( -6.793 -6.793 0.718) 9.633 11.494 ( -7.206 -7.206 -0.572) 10.206 11.511 ( -8.510 -8.510 -0.513) 12.046 13.378 ( 1.099 1.099 1.465) 2.135 15.776 ( 2.433 2.433 -1.489) 3.749 16.588 ( 1.582 1.582 1.512) 2.701 16.998 ( 1.162 1.162 -1.530) 2.245 =================== 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 1927.908 1927.908 515.481 -0.000 0.000 0.000 3/20280 20.0 503.461 503.461 68.627 -0.000 0.000 0.000 3/20280 30.0 256.755 256.755 25.267 -0.000 -0.000 0.000 3/20280 40.0 164.615 164.615 15.170 -0.000 -0.000 0.000 3/20280 50.0 119.253 119.253 10.939 -0.000 -0.000 0.000 3/20280 60.0 92.379 92.379 8.517 -0.000 -0.000 0.000 3/20280 70.0 74.478 74.478 6.905 -0.000 -0.000 0.000 3/20280 80.0 61.710 61.710 5.752 -0.000 -0.000 0.000 3/20280 90.0 52.222 52.222 4.896 -0.000 -0.000 0.000 3/20280 100.0 44.974 44.974 4.241 -0.000 -0.000 0.000 3/20280 110.0 39.319 39.319 3.729 -0.000 -0.000 0.000 3/20280 120.0 34.825 34.825 3.321 -0.000 -0.000 0.000 3/20280 130.0 31.196 31.196 2.991 -0.000 -0.000 0.000 3/20280 140.0 28.220 28.220 2.719 -0.000 -0.000 0.000 3/20280 150.0 25.747 25.747 2.492 -0.000 -0.000 0.000 3/20280 160.0 23.666 23.666 2.300 -0.000 -0.000 0.000 3/20280 170.0 21.894 21.894 2.136 -0.000 -0.000 0.000 3/20280 180.0 20.370 20.370 1.994 -0.000 -0.000 0.000 3/20280 190.0 19.046 19.046 1.870 -0.000 -0.000 0.000 3/20280 200.0 17.887 17.887 1.761 -0.000 -0.000 0.000 3/20280 210.0 16.864 16.864 1.665 -0.000 -0.000 0.000 3/20280 220.0 15.954 15.954 1.579 -0.000 -0.000 0.000 3/20280 230.0 15.140 15.140 1.502 -0.000 -0.000 0.000 3/20280 240.0 14.408 14.408 1.432 -0.000 -0.000 0.000 3/20280 250.0 13.745 13.745 1.368 -0.000 -0.000 0.000 3/20280 260.0 13.142 13.142 1.311 -0.000 -0.000 0.000 3/20280 270.0 12.592 12.592 1.258 -0.000 -0.000 0.000 3/20280 280.0 12.087 12.087 1.209 -0.000 -0.000 0.000 3/20280 290.0 11.623 11.623 1.164 -0.000 -0.000 0.000 3/20280 300.0 11.194 11.194 1.123 -0.000 -0.000 0.000 3/20280 310.0 10.797 10.797 1.084 -0.000 -0.000 0.000 3/20280 320.0 10.427 10.427 1.048 -0.000 -0.000 0.000 3/20280 330.0 10.083 10.083 1.014 -0.000 -0.000 0.000 3/20280 340.0 9.762 9.762 0.983 -0.000 -0.000 0.000 3/20280 350.0 9.461 9.461 0.953 -0.000 -0.000 0.000 3/20280 360.0 9.179 9.179 0.926 -0.000 -0.000 0.000 3/20280 370.0 8.913 8.913 0.900 -0.000 -0.000 0.000 3/20280 380.0 8.663 8.663 0.875 -0.000 -0.000 0.000 3/20280 390.0 8.426 8.426 0.852 -0.000 -0.000 0.000 3/20280 400.0 8.203 8.203 0.830 -0.000 -0.000 0.000 3/20280 410.0 7.992 7.992 0.809 -0.000 -0.000 0.000 3/20280 420.0 7.791 7.791 0.789 -0.000 -0.000 0.000 3/20280 430.0 7.600 7.600 0.770 -0.000 -0.000 0.000 3/20280 440.0 7.419 7.419 0.752 -0.000 -0.000 0.000 3/20280 450.0 7.246 7.246 0.735 -0.000 -0.000 0.000 3/20280 460.0 7.082 7.082 0.718 -0.000 -0.000 0.000 3/20280 470.0 6.925 6.925 0.703 -0.000 -0.000 0.000 3/20280 480.0 6.774 6.774 0.688 -0.000 -0.000 0.000 3/20280 490.0 6.631 6.631 0.673 -0.000 -0.000 0.000 3/20280 500.0 6.493 6.493 0.660 -0.000 -0.000 0.000 3/20280 510.0 6.361 6.361 0.646 -0.000 -0.000 0.000 3/20280 520.0 6.235 6.235 0.634 -0.000 -0.000 0.000 3/20280 530.0 6.113 6.113 0.622 -0.000 -0.000 0.000 3/20280 540.0 5.996 5.996 0.610 -0.000 -0.000 0.000 3/20280 550.0 5.884 5.884 0.599 -0.000 -0.000 0.000 3/20280 560.0 5.776 5.776 0.588 -0.000 -0.000 0.000 3/20280 570.0 5.671 5.671 0.577 -0.000 -0.000 0.000 3/20280 580.0 5.571 5.571 0.567 -0.000 -0.000 0.000 3/20280 590.0 5.474 5.474 0.557 -0.000 -0.000 0.000 3/20280 600.0 5.380 5.380 0.548 -0.000 -0.000 0.000 3/20280 610.0 5.290 5.290 0.539 -0.000 -0.000 0.000 3/20280 620.0 5.203 5.203 0.530 -0.000 -0.000 0.000 3/20280 630.0 5.118 5.118 0.522 -0.000 -0.000 0.000 3/20280 640.0 5.037 5.037 0.513 -0.000 -0.000 0.000 3/20280 650.0 4.957 4.957 0.505 -0.000 -0.000 0.000 3/20280 660.0 4.881 4.881 0.498 -0.000 -0.000 0.000 3/20280 670.0 4.806 4.806 0.490 -0.000 -0.000 0.000 3/20280 680.0 4.734 4.734 0.483 -0.000 -0.000 0.000 3/20280 690.0 4.665 4.665 0.476 -0.000 -0.000 0.000 3/20280 700.0 4.597 4.597 0.469 -0.000 -0.000 0.000 3/20280 710.0 4.531 4.531 0.462 -0.000 -0.000 0.000 3/20280 720.0 4.467 4.467 0.456 -0.000 -0.000 0.000 3/20280 730.0 4.405 4.405 0.449 -0.000 -0.000 0.000 3/20280 740.0 4.344 4.344 0.443 -0.000 -0.000 0.000 3/20280 750.0 4.285 4.285 0.437 -0.000 -0.000 0.000 3/20280 760.0 4.228 4.228 0.432 -0.000 -0.000 0.000 3/20280 770.0 4.172 4.172 0.426 -0.000 -0.000 0.000 3/20280 780.0 4.118 4.118 0.420 -0.000 -0.000 0.000 3/20280 790.0 4.065 4.065 0.415 -0.000 -0.000 0.000 3/20280 800.0 4.014 4.014 0.410 -0.000 -0.000 0.000 3/20280 810.0 3.964 3.964 0.405 -0.000 -0.000 0.000 3/20280 820.0 3.915 3.915 0.400 -0.000 -0.000 0.000 3/20280 830.0 3.867 3.867 0.395 -0.000 -0.000 0.000 3/20280 840.0 3.820 3.820 0.390 -0.000 -0.000 0.000 3/20280 850.0 3.775 3.775 0.386 -0.000 -0.000 0.000 3/20280 860.0 3.730 3.730 0.381 -0.000 -0.000 0.000 3/20280 870.0 3.687 3.687 0.377 -0.000 -0.000 0.000 3/20280 880.0 3.645 3.645 0.372 -0.000 -0.000 0.000 3/20280 890.0 3.603 3.603 0.368 -0.000 -0.000 0.000 3/20280 900.0 3.563 3.563 0.364 -0.000 -0.000 0.000 3/20280 910.0 3.523 3.523 0.360 -0.000 -0.000 0.000 3/20280 920.0 3.485 3.485 0.356 -0.000 -0.000 0.000 3/20280 930.0 3.447 3.447 0.352 -0.000 -0.000 0.000 3/20280 940.0 3.410 3.410 0.349 -0.000 -0.000 0.000 3/20280 950.0 3.374 3.374 0.345 -0.000 -0.000 0.000 3/20280 960.0 3.338 3.338 0.341 -0.000 -0.000 0.000 3/20280 970.0 3.304 3.304 0.338 -0.000 -0.000 0.000 3/20280 980.0 3.270 3.270 0.334 -0.000 -0.000 0.000 3/20280 990.0 3.236 3.236 0.331 -0.000 -0.000 0.000 3/20280 1000.0 3.204 3.204 0.328 -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 10:48:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|