----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:53:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.928628790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.928628790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.165210230000000 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.72274651409274 208.980 2 Bi 0.50000000000000 0.50000000000000 0.27725348590726 208.980 *3 O 0.50000000000000 0.00000000000000 0.15830703957243 15.999 4 O 0.00000000000000 0.50000000000000 0.15830703957243 15.999 5 O 0.00000000000000 0.50000000000000 0.84169296042757 15.999 6 O 0.50000000000000 0.00000000000000 0.84169296042757 15.999 *7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.928628790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.928628790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.165210230000000 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.72274651409274 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.27725348590726 208.980 > 2 *3 O 0.50000000000000 0.00000000000000 0.15830703957243 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.15830703957243 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.84169296042757 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.84169296042757 15.999 > 6 *7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.785886370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785886370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.330420459999999 Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.36137325704637 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.36137325704637 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.36137325704637 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.36137325704637 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.36137325704637 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.36137325704637 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.36137325704637 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.36137325704637 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.36137325704637 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.86137325704637 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.86137325704637 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.86137325704637 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.86137325704637 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.86137325704637 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.86137325704637 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.86137325704637 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.86137325704637 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.86137325704637 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.13862674295363 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.13862674295363 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.13862674295363 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.13862674295363 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.13862674295363 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.13862674295363 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.13862674295363 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.13862674295363 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.13862674295363 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.63862674295363 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.63862674295363 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.63862674295363 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.63862674295363 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.63862674295363 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.63862674295363 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.63862674295363 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.63862674295363 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.63862674295363 208.980 > 2 *37 O 0.16666666666667 0.00000000000000 0.07915351978621 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.07915351978621 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.07915351978621 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.07915351978621 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.07915351978621 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.07915351978621 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.07915351978621 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.07915351978621 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.07915351978621 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.57915351978621 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.57915351978621 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.57915351978621 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.57915351978621 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.57915351978621 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.57915351978621 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.57915351978621 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.57915351978621 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.57915351978621 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.07915351978621 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.07915351978621 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.07915351978621 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.07915351978621 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.07915351978621 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.07915351978621 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.07915351978621 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.07915351978621 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.07915351978621 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.57915351978621 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.57915351978621 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.57915351978621 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.57915351978621 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.57915351978621 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.57915351978621 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.57915351978621 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.57915351978621 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.57915351978621 15.999 > 4 73 O 0.00000000000000 0.16666666666667 0.42084648021379 15.999 > 5 74 O 0.33333333333333 0.16666666666667 0.42084648021379 15.999 > 5 75 O 0.66666666666667 0.16666666666667 0.42084648021379 15.999 > 5 76 O 0.00000000000000 0.50000000000000 0.42084648021379 15.999 > 5 77 O 0.33333333333333 0.50000000000000 0.42084648021379 15.999 > 5 78 O 0.66666666666667 0.50000000000000 0.42084648021379 15.999 > 5 79 O 0.00000000000000 0.83333333333333 0.42084648021379 15.999 > 5 80 O 0.33333333333333 0.83333333333333 0.42084648021379 15.999 > 5 81 O 0.66666666666667 0.83333333333333 0.42084648021379 15.999 > 5 82 O 0.00000000000000 0.16666666666667 0.92084648021379 15.999 > 5 83 O 0.33333333333333 0.16666666666667 0.92084648021379 15.999 > 5 84 O 0.66666666666667 0.16666666666667 0.92084648021379 15.999 > 5 85 O 0.00000000000000 0.50000000000000 0.92084648021379 15.999 > 5 86 O 0.33333333333333 0.50000000000000 0.92084648021379 15.999 > 5 87 O 0.66666666666667 0.50000000000000 0.92084648021379 15.999 > 5 88 O 0.00000000000000 0.83333333333333 0.92084648021379 15.999 > 5 89 O 0.33333333333333 0.83333333333333 0.92084648021379 15.999 > 5 90 O 0.66666666666667 0.83333333333333 0.92084648021379 15.999 > 5 91 O 0.16666666666667 0.00000000000000 0.42084648021379 15.999 > 6 92 O 0.50000000000000 0.00000000000000 0.42084648021379 15.999 > 6 93 O 0.83333333333333 0.00000000000000 0.42084648021379 15.999 > 6 94 O 0.16666666666667 0.33333333333333 0.42084648021379 15.999 > 6 95 O 0.50000000000000 0.33333333333333 0.42084648021379 15.999 > 6 96 O 0.83333333333333 0.33333333333333 0.42084648021379 15.999 > 6 97 O 0.16666666666667 0.66666666666667 0.42084648021379 15.999 > 6 98 O 0.50000000000000 0.66666666666667 0.42084648021379 15.999 > 6 99 O 0.83333333333333 0.66666666666667 0.42084648021379 15.999 > 6 100 O 0.16666666666667 0.00000000000000 0.92084648021379 15.999 > 6 101 O 0.50000000000000 0.00000000000000 0.92084648021379 15.999 > 6 102 O 0.83333333333333 0.00000000000000 0.92084648021379 15.999 > 6 103 O 0.16666666666667 0.33333333333333 0.92084648021379 15.999 > 6 104 O 0.50000000000000 0.33333333333333 0.92084648021379 15.999 > 6 105 O 0.83333333333333 0.33333333333333 0.92084648021379 15.999 > 6 106 O 0.16666666666667 0.66666666666667 0.92084648021379 15.999 > 6 107 O 0.50000000000000 0.66666666666667 0.92084648021379 15.999 > 6 108 O 0.83333333333333 0.66666666666667 0.92084648021379 15.999 > 6 *109 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 7 110 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 7 111 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 7 112 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 7 113 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 7 114 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 7 115 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 7 116 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 7 117 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 7 118 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 7 119 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 7 120 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 7 121 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 7 122 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 7 123 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 7 124 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 7 125 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 7 126 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7633940 0.0000000 0.0000000 0.0000000 6.7633940 0.0000000 0.0000000 0.0000000 5.6232108 -------------------------- Born effective charges -------------------------- 1 Bi 5.3228729 0.0000000 0.0000000 0.0000000 5.3228729 0.0000000 0.0000000 0.0000000 2.6548547 2 Bi 5.3228729 0.0000000 0.0000000 0.0000000 5.3228729 0.0000000 0.0000000 0.0000000 2.6548547 3 O -2.1910280 0.0000000 0.0000000 0.0000000 -3.9978299 0.0000000 0.0000000 0.0000000 -2.2993255 4 O -3.9978299 0.0000000 0.0000000 0.0000000 -2.1910280 0.0000000 0.0000000 0.0000000 -2.2993255 5 O -3.9978299 0.0000000 0.0000000 0.0000000 -2.1910280 0.0000000 0.0000000 0.0000000 -2.2993255 6 O -2.1910280 0.0000000 0.0000000 0.0000000 -3.9978299 0.0000000 0.0000000 0.0000000 -2.2993255 7 Nd 3.7912833 0.0000000 0.0000000 0.0000000 3.7912833 0.0000000 0.0000000 0.0000000 5.6066344 8 Br -2.0593133 0.0000000 0.0000000 0.0000000 -2.0593133 0.0000000 0.0000000 0.0000000 -1.7190418 ---------------------------------------------------------------------------- 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): 0.010 Solver_block: 80 / 80 - Time: 0.356 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.369 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:53:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:53:40]------------------------- 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 3.928628790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.928628790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.165210230000000 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.72274651409274 208.980 2 Bi 0.50000000000000 0.50000000000000 0.27725348590726 208.980 3 O 0.50000000000000 0.00000000000000 0.15830703957243 15.999 4 O 0.00000000000000 0.50000000000000 0.15830703957243 15.999 5 O 0.00000000000000 0.50000000000000 0.84169296042757 15.999 6 O 0.50000000000000 0.00000000000000 0.84169296042757 15.999 7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.785886370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785886370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.330420459999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.36137325704637 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.36137325704637 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.36137325704637 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.36137325704637 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.36137325704637 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.36137325704637 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.36137325704637 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.36137325704637 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.36137325704637 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.86137325704637 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.86137325704637 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.86137325704637 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.86137325704637 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.86137325704637 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.86137325704637 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.86137325704637 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.86137325704637 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.86137325704637 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.13862674295363 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.13862674295363 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.13862674295363 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.13862674295363 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.13862674295363 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.13862674295363 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.13862674295363 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.13862674295363 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.13862674295363 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.63862674295363 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.63862674295363 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.63862674295363 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.63862674295363 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.63862674295363 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.63862674295363 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.63862674295363 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.63862674295363 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.63862674295363 208.980 > 19 37 O 0.16666666666667 0.00000000000000 0.07915351978621 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07915351978621 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07915351978621 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07915351978621 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07915351978621 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07915351978621 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07915351978621 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07915351978621 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07915351978621 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57915351978621 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57915351978621 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57915351978621 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57915351978621 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57915351978621 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57915351978621 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57915351978621 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57915351978621 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57915351978621 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07915351978621 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07915351978621 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07915351978621 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07915351978621 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07915351978621 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07915351978621 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07915351978621 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07915351978621 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07915351978621 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57915351978621 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57915351978621 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57915351978621 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57915351978621 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57915351978621 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57915351978621 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57915351978621 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57915351978621 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57915351978621 15.999 > 55 73 O 0.00000000000000 0.16666666666667 0.42084648021379 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.42084648021379 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.42084648021379 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.42084648021379 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.42084648021379 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.42084648021379 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.42084648021379 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.42084648021379 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.42084648021379 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.92084648021379 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.92084648021379 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.92084648021379 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.92084648021379 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.92084648021379 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.92084648021379 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.92084648021379 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.92084648021379 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.92084648021379 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.42084648021379 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.42084648021379 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.42084648021379 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.42084648021379 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.42084648021379 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.42084648021379 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.42084648021379 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.42084648021379 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.42084648021379 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92084648021379 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.92084648021379 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.92084648021379 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.92084648021379 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.92084648021379 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.92084648021379 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.92084648021379 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.92084648021379 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.92084648021379 15.999 > 91 109 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 109 110 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 109 111 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 109 112 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 109 113 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 109 114 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 109 115 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 109 116 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 109 117 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 109 118 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 109 119 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 109 120 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 109 121 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 109 122 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 109 123 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 109 124 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 109 125 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 109 126 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7633940 0.0000000 0.0000000 0.0000000 6.7633940 0.0000000 0.0000000 0.0000000 5.6232108 -------------------------- Born effective charges -------------------------- 1 Bi 5.3228729 0.0000000 0.0000000 0.0000000 5.3228729 0.0000000 0.0000000 0.0000000 2.6548547 2 Bi 5.3228729 0.0000000 0.0000000 0.0000000 5.3228729 0.0000000 0.0000000 0.0000000 2.6548547 3 O -2.1910280 0.0000000 0.0000000 0.0000000 -3.9978299 0.0000000 0.0000000 0.0000000 -2.2993255 4 O -3.9978299 0.0000000 0.0000000 0.0000000 -2.1910280 0.0000000 0.0000000 0.0000000 -2.2993255 5 O -3.9978299 0.0000000 0.0000000 0.0000000 -2.1910280 0.0000000 0.0000000 0.0000000 -2.2993255 6 O -2.1910280 0.0000000 0.0000000 0.0000000 -3.9978299 0.0000000 0.0000000 0.0000000 -2.2993255 7 Nd 3.7912833 0.0000000 0.0000000 0.0000000 3.7912833 0.0000000 0.0000000 0.0000000 5.6066344 8 Br -2.0593133 0.0000000 0.0000000 0.0000000 -2.0593133 0.0000000 0.0000000 0.0000000 -1.7190418 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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 10:53:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:53:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 3.928628790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.928628790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.165210230000000 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.72274651409274 208.980 2 Bi 0.50000000000000 0.50000000000000 0.27725348590726 208.980 3 O 0.50000000000000 0.00000000000000 0.15830703957243 15.999 4 O 0.00000000000000 0.50000000000000 0.15830703957243 15.999 5 O 0.00000000000000 0.50000000000000 0.84169296042757 15.999 6 O 0.50000000000000 0.00000000000000 0.84169296042757 15.999 7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.785886370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.785886370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.330420459999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.36137325704637 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.36137325704637 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.36137325704637 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.36137325704637 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.36137325704637 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.36137325704637 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.36137325704637 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.36137325704637 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.36137325704637 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.86137325704637 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.86137325704637 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.86137325704637 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.86137325704637 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.86137325704637 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.86137325704637 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.86137325704637 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.86137325704637 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.86137325704637 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.13862674295363 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.13862674295363 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.13862674295363 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.13862674295363 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.13862674295363 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.13862674295363 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.13862674295363 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.13862674295363 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.13862674295363 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.63862674295363 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.63862674295363 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.63862674295363 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.63862674295363 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.63862674295363 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.63862674295363 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.63862674295363 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.63862674295363 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.63862674295363 208.980 > 19 37 O 0.16666666666667 0.00000000000000 0.07915351978621 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07915351978621 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07915351978621 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07915351978621 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07915351978621 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07915351978621 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07915351978621 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07915351978621 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07915351978621 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57915351978621 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57915351978621 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57915351978621 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57915351978621 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57915351978621 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57915351978621 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57915351978621 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57915351978621 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57915351978621 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07915351978621 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07915351978621 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07915351978621 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07915351978621 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07915351978621 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07915351978621 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07915351978621 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07915351978621 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07915351978621 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57915351978621 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57915351978621 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57915351978621 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57915351978621 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57915351978621 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57915351978621 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57915351978621 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57915351978621 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57915351978621 15.999 > 55 73 O 0.00000000000000 0.16666666666667 0.42084648021379 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.42084648021379 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.42084648021379 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.42084648021379 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.42084648021379 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.42084648021379 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.42084648021379 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.42084648021379 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.42084648021379 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.92084648021379 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.92084648021379 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.92084648021379 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.92084648021379 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.92084648021379 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.92084648021379 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.92084648021379 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.92084648021379 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.92084648021379 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.42084648021379 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.42084648021379 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.42084648021379 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.42084648021379 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.42084648021379 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.42084648021379 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.42084648021379 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.42084648021379 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.42084648021379 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92084648021379 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.92084648021379 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.92084648021379 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.92084648021379 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.92084648021379 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.92084648021379 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.92084648021379 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.92084648021379 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.92084648021379 15.999 > 91 109 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 109 110 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 109 111 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 109 112 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 109 113 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 109 114 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 109 115 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 109 116 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 109 117 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 109 118 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 109 119 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 109 120 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 109 121 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 109 122 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 109 123 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 109 124 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 109 125 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 109 126 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7633940 0.0000000 0.0000000 0.0000000 6.7633940 0.0000000 0.0000000 0.0000000 5.6232108 -------------------------- Born effective charges -------------------------- 1 Bi 5.3228729 0.0000000 0.0000000 0.0000000 5.3228729 0.0000000 0.0000000 0.0000000 2.6548547 2 Bi 5.3228729 0.0000000 0.0000000 0.0000000 5.3228729 0.0000000 0.0000000 0.0000000 2.6548547 3 O -2.1910280 0.0000000 0.0000000 0.0000000 -3.9978299 0.0000000 0.0000000 0.0000000 -2.2993255 4 O -3.9978299 0.0000000 0.0000000 0.0000000 -2.1910280 0.0000000 0.0000000 0.0000000 -2.2993255 5 O -3.9978299 0.0000000 0.0000000 0.0000000 -2.1910280 0.0000000 0.0000000 0.0000000 -2.2993255 6 O -2.1910280 0.0000000 0.0000000 0.0000000 -3.9978299 0.0000000 0.0000000 0.0000000 -2.2993255 7 Nd 3.7912833 0.0000000 0.0000000 0.0000000 3.7912833 0.0000000 0.0000000 0.0000000 5.6066344 8 Br -2.0593133 0.0000000 0.0000000 0.0000000 -2.0593133 0.0000000 0.0000000 0.0000000 -1.7190418 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 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: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 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 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.856 ( 0.000 0.000 0.000) 0.000 8.856 ( 0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 12.150 ( 0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 13.097 ( 0.000 0.000 0.000) 0.000 13.097 ( 0.000 0.000 0.000) 0.000 13.380 ( 0.000 0.000 0.000) 0.000 13.380 ( 0.000 0.000 0.000) 0.000 15.523 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 16.518 0.000 0.000) 16.518 0.573 ( 28.004 0.000 0.000) 28.004 0.862 ( 42.885 0.000 0.000) 42.885 1.750 ( 2.645 0.000 0.000) 2.645 1.860 ( 12.770 0.000 0.000) 12.770 1.943 ( 1.220 0.000 0.000) 1.220 2.455 ( -0.053 0.000 0.000) 0.053 2.463 ( 1.831 0.000 0.000) 1.831 3.240 ( -0.553 0.000 0.000) 0.553 3.280 ( -2.560 0.000 0.000) 2.560 3.667 ( 15.249 0.000 0.000) 15.249 5.818 ( -9.803 0.000 0.000) 9.803 8.549 ( 12.052 0.000 0.000) 12.052 8.964 ( 7.831 0.000 0.000) 7.831 8.967 ( 11.183 0.000 0.000) 11.183 9.402 ( 2.016 0.000 0.000) 2.016 11.912 ( 0.665 0.000 0.000) 0.665 12.140 ( -1.132 0.000 0.000) 1.132 12.200 ( -0.863 0.000 0.000) 0.863 13.073 ( -2.539 0.000 0.000) 2.539 13.342 ( -3.920 0.000 0.000) 3.920 13.443 ( 6.366 0.000 0.000) 6.366 15.340 ( -7.364 0.000 0.000) 7.364 15.502 ( -3.001 0.000 0.000) 3.001 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 20.569 0.000 0.000) 20.569 1.078 ( 23.260 0.000 0.000) 23.260 1.652 ( 36.835 0.000 0.000) 36.835 1.817 ( 3.905 0.000 0.000) 3.905 1.976 ( 2.097 0.000 0.000) 2.097 2.150 ( 14.332 0.000 0.000) 14.332 2.476 ( 3.492 0.000 0.000) 3.492 2.503 ( 1.868 0.000 0.000) 1.868 3.224 ( -1.071 0.000 0.000) 1.071 3.263 ( 1.457 0.000 0.000) 1.457 4.039 ( 21.840 0.000 0.000) 21.840 5.588 ( -12.514 0.000 0.000) 12.514 8.886 ( 21.805 0.000 0.000) 21.805 8.975 ( -7.908 0.000 0.000) 7.908 9.281 ( 20.455 0.000 0.000) 20.455 9.600 ( 17.788 0.000 0.000) 17.788 11.900 ( -2.340 0.000 0.000) 2.340 12.098 ( -3.398 0.000 0.000) 3.398 12.205 ( 1.966 0.000 0.000) 1.966 12.998 ( -5.101 0.000 0.000) 5.101 13.226 ( -7.844 0.000 0.000) 7.844 13.619 ( 11.099 0.000 0.000) 11.099 15.163 ( -10.200 0.000 0.000) 10.200 15.394 ( -7.863 0.000 0.000) 7.863 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 21.521 0.000 0.000) 21.521 1.477 ( 17.476 0.000 0.000) 17.476 1.894 ( 3.696 0.000 0.000) 3.696 2.021 ( 2.402 0.000 0.000) 2.402 2.257 ( 23.621 0.000 0.000) 23.621 2.318 ( 3.221 0.000 0.000) 3.221 2.522 ( -0.043 0.000 0.000) 0.043 2.654 ( 13.233 0.000 0.000) 13.233 3.199 ( -1.462 0.000 0.000) 1.462 3.377 ( 11.150 0.000 0.000) 11.150 4.488 ( 23.232 0.000 0.000) 23.232 5.364 ( -9.598 0.000 0.000) 9.598 8.726 ( -16.042 0.000 0.000) 16.042 9.376 ( 27.453 0.000 0.000) 27.453 9.747 ( 26.564 0.000 0.000) 26.564 9.992 ( 20.478 0.000 0.000) 20.478 11.827 ( -4.539 0.000 0.000) 4.539 12.005 ( -5.888 0.000 0.000) 5.888 12.271 ( 4.111 0.000 0.000) 4.111 12.873 ( -7.645 0.000 0.000) 7.645 13.034 ( -11.771 0.000 0.000) 11.771 13.853 ( 12.091 0.000 0.000) 12.091 14.954 ( -10.930 0.000 0.000) 10.930 15.207 ( -10.722 0.000 0.000) 10.722 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 20.597 0.000 0.000) 20.597 1.765 ( 12.034 0.000 0.000) 12.034 1.957 ( 2.725 0.000 0.000) 2.725 2.066 ( 2.054 0.000 0.000) 2.054 2.352 ( 1.203 0.000 0.000) 1.203 2.473 ( -1.635 0.000 0.000) 1.635 2.595 ( 8.965 0.000 0.000) 8.965 2.887 ( 9.072 0.000 0.000) 9.072 3.168 ( -1.575 0.000 0.000) 1.575 3.695 ( 19.635 0.000 0.000) 19.635 4.919 ( 20.134 0.000 0.000) 20.134 5.230 ( -3.962 0.000 0.000) 3.962 8.387 ( -17.648 0.000 0.000) 17.648 9.928 ( 28.091 0.000 0.000) 28.091 10.299 ( 29.175 0.000 0.000) 29.175 10.364 ( 16.991 0.000 0.000) 16.991 11.743 ( -3.645 0.000 0.000) 3.645 11.878 ( -6.804 0.000 0.000) 6.804 12.346 ( 3.256 0.000 0.000) 3.256 12.700 ( -9.841 0.000 0.000) 9.841 12.766 ( -15.648 0.000 0.000) 15.648 14.069 ( 9.540 0.000 0.000) 9.540 14.746 ( -9.948 0.000 0.000) 9.948 14.994 ( -10.623 0.000 0.000) 10.623 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 16.317 0.000 0.000) 16.317 1.953 ( 7.394 0.000 0.000) 7.394 1.999 ( 1.586 0.000 0.000) 1.586 2.097 ( 1.030 0.000 0.000) 1.030 2.379 ( 1.747 0.000 0.000) 1.747 2.421 ( -2.803 0.000 0.000) 2.803 2.716 ( 3.804 0.000 0.000) 3.804 2.990 ( 1.713 0.000 0.000) 1.713 3.140 ( -1.258 0.000 0.000) 1.258 4.063 ( 16.295 0.000 0.000) 16.295 5.200 ( 0.347 0.000 0.000) 0.347 5.254 ( 13.597 0.000 0.000) 13.597 8.070 ( -13.882 0.000 0.000) 13.882 10.439 ( 23.029 0.000 0.000) 23.029 10.643 ( 11.189 0.000 0.000) 11.189 10.868 ( 28.452 0.000 0.000) 28.452 11.691 ( -1.709 0.000 0.000) 1.709 11.754 ( -5.433 0.000 0.000) 5.433 12.391 ( 1.351 0.000 0.000) 1.351 12.424 ( -19.088 0.000 0.000) 19.088 12.498 ( -10.344 0.000 0.000) 10.344 14.217 ( 5.582 0.000 0.000) 5.582 14.579 ( -6.784 0.000 0.000) 6.784 14.808 ( -7.987 0.000 0.000) 7.987 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 0.512 0.000 0.000) 0.512 2.059 ( 3.583 0.000 0.000) 3.583 2.070 ( 6.016 0.000 0.000) 6.016 2.101 ( -0.769 0.000 0.000) 0.769 2.379 ( -1.174 0.000 0.000) 1.174 2.421 ( 1.973 0.000 0.000) 1.973 2.762 ( 1.075 0.000 0.000) 1.075 2.984 ( -1.151 0.000 0.000) 1.151 3.122 ( -0.488 0.000 0.000) 0.488 4.289 ( 6.098 0.000 0.000) 6.098 5.217 ( 0.744 0.000 0.000) 0.744 5.437 ( 4.799 0.000 0.000) 4.799 7.875 ( -5.319 0.000 0.000) 5.319 10.777 ( 9.870 0.000 0.000) 9.870 10.793 ( 3.954 0.000 0.000) 3.954 11.377 ( 21.063 0.000 0.000) 21.063 11.672 ( -0.369 0.000 0.000) 0.369 11.678 ( -2.104 0.000 0.000) 2.104 12.042 ( -17.728 0.000 0.000) 17.728 12.331 ( -5.346 0.000 0.000) 5.346 12.404 ( 0.193 0.000 0.000) 0.193 14.289 ( 1.769 0.000 0.000) 1.769 14.489 ( -2.274 0.000 0.000) 2.274 14.696 ( -3.088 0.000 0.000) 3.088 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 12.532 12.532 0.000) 17.723 0.559 ( 13.823 13.823 0.000) 19.549 1.300 ( 29.312 29.312 0.000) 41.454 1.886 ( 7.811 7.811 0.000) 11.047 1.886 ( 7.337 7.337 0.000) 10.376 1.966 ( 2.046 2.046 0.000) 2.893 2.452 ( -0.232 -0.232 0.000) 0.327 2.517 ( 3.863 3.863 0.000) 5.463 3.164 ( -4.594 -4.594 0.000) 6.497 3.424 ( 8.801 8.801 0.000) 12.446 3.716 ( 7.869 7.869 0.000) 11.129 5.738 ( -7.743 -7.743 0.000) 10.950 8.438 ( 0.381 0.381 0.000) 0.538 8.744 ( -5.671 -5.671 0.000) 8.020 9.361 ( 21.041 21.041 0.000) 29.756 9.367 ( -2.004 -2.004 0.000) 2.834 12.015 ( 5.418 5.418 0.000) 7.662 12.131 ( -4.458 -4.458 0.000) 6.305 12.146 ( 0.399 0.399 0.000) 0.564 12.968 ( -6.497 -6.497 0.000) 9.187 13.234 ( -7.416 -7.416 0.000) 10.488 13.572 ( 9.553 9.553 0.000) 13.510 15.321 ( -5.934 -5.934 0.000) 8.392 15.575 ( 3.720 3.720 0.000) 5.261 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 19.071 8.359 0.000) 20.822 0.985 ( 24.545 -2.949 0.000) 24.721 1.843 ( 23.188 14.293 0.000) 27.240 1.950 ( 3.871 12.475 0.000) 13.062 2.029 ( 5.823 4.140 0.000) 7.145 2.175 ( 14.366 2.587 0.000) 14.597 2.466 ( 3.109 -0.956 0.000) 3.253 2.589 ( 3.215 7.890 0.000) 8.520 3.100 ( -1.601 -3.883 0.000) 4.200 3.527 ( 3.331 17.839 0.000) 18.147 4.024 ( 21.369 -0.881 0.000) 21.387 5.544 ( -11.183 -4.489 0.000) 12.050 8.638 ( 18.016 -17.647 0.000) 25.219 8.716 ( 0.681 -17.987 0.000) 18.000 9.286 ( -3.003 -1.420 0.000) 3.321 9.812 ( 22.690 15.371 0.000) 27.406 11.958 ( -7.472 0.980 0.000) 7.536 12.143 ( -1.098 4.347 0.000) 4.483 12.176 ( 5.618 -0.170 0.000) 5.621 12.843 ( -6.812 -12.086 0.000) 13.874 13.071 ( -9.324 -12.350 0.000) 15.475 13.790 ( 12.466 13.900 0.000) 18.671 15.153 ( -10.151 -3.489 0.000) 10.733 15.566 ( -4.063 14.037 0.000) 14.614 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 20.838 6.335 0.000) 21.780 1.432 ( 20.342 -2.648 0.000) 20.514 2.029 ( 3.962 12.716 0.000) 13.319 2.039 ( 3.504 3.442 0.000) 4.912 2.314 ( 15.482 2.354 0.000) 15.660 2.333 ( 2.501 1.478 0.000) 2.905 2.634 ( 1.533 10.166 0.000) 10.281 2.649 ( 13.836 -0.352 0.000) 13.840 3.102 ( 1.328 -2.967 0.000) 3.250 3.629 ( 8.516 19.181 0.000) 20.986 4.476 ( 23.565 -0.997 0.000) 23.586 5.335 ( -9.354 -3.019 0.000) 9.829 8.646 ( -9.614 -9.741 0.000) 13.686 9.081 ( 25.995 -25.626 0.000) 36.502 9.354 ( 11.333 -22.207 0.000) 24.932 10.232 ( 19.940 9.188 0.000) 21.955 11.808 ( -7.394 -4.784 0.000) 8.806 12.094 ( -3.837 8.574 0.000) 9.393 12.274 ( 3.855 1.375 0.000) 4.093 12.690 ( -8.713 -14.827 0.000) 17.198 12.865 ( -11.772 -14.633 0.000) 18.780 14.044 ( 12.865 16.558 0.000) 20.969 14.948 ( -10.311 -1.365 0.000) 10.401 15.441 ( -8.138 19.834 0.000) 21.439 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 20.271 5.437 0.000) 20.988 1.769 ( 14.027 0.938 0.000) 14.059 2.095 ( 2.378 3.422 0.000) 4.167 2.101 ( 3.325 13.459 0.000) 13.864 2.359 ( 1.033 0.694 0.000) 1.245 2.491 ( 2.721 0.320 0.000) 2.740 2.676 ( 3.429 7.728 0.000) 8.455 2.890 ( 9.306 0.455 0.000) 9.317 3.124 ( 0.541 -1.913 0.000) 1.988 3.875 ( 15.625 16.060 0.000) 22.407 4.913 ( 20.444 -0.419 0.000) 20.448 5.200 ( -4.170 -3.076 0.000) 5.182 8.381 ( -15.558 -1.152 0.000) 15.600 9.619 ( 28.182 -28.672 0.000) 40.204 9.680 ( 20.127 -38.092 0.000) 43.082 10.581 ( 15.390 -0.045 0.000) 15.390 11.682 ( -5.238 -8.817 0.000) 10.256 11.999 ( -5.673 10.297 0.000) 11.756 12.287 ( -4.577 -6.587 0.000) 8.021 12.529 ( -5.919 -11.607 0.000) 13.029 12.615 ( -13.492 -12.553 0.000) 18.429 14.273 ( 10.173 18.221 0.000) 20.869 14.763 ( -8.362 1.655 0.000) 8.524 15.269 ( -8.855 23.402 0.000) 25.022 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 16.214 5.331 0.000) 17.068 1.985 ( 8.245 3.389 0.000) 8.914 2.132 ( 1.285 3.659 0.000) 3.878 2.157 ( 2.282 14.440 0.000) 14.619 2.384 ( 1.714 0.524 0.000) 1.793 2.486 ( -1.606 5.126 0.000) 5.371 2.745 ( 2.983 3.467 0.000) 4.574 2.995 ( 1.630 0.613 0.000) 1.742 3.123 ( -0.455 -1.061 0.000) 1.154 4.179 ( 13.943 11.280 0.000) 17.935 5.166 ( 0.201 -3.489 0.000) 3.494 5.253 ( 13.803 0.037 0.000) 13.803 8.091 ( -12.996 1.921 0.000) 13.137 10.088 ( 20.313 -41.360 0.000) 46.079 10.153 ( 25.485 -27.382 0.000) 37.407 10.819 ( 8.464 -14.821 0.000) 17.068 11.608 ( -2.124 -13.143 0.000) 13.313 11.883 ( -5.801 6.435 0.000) 8.664 12.073 ( -15.123 -20.998 0.000) 25.877 12.358 ( -11.922 -2.146 0.000) 12.114 12.485 ( -0.235 -3.790 0.000) 3.797 14.433 ( 6.055 19.348 0.000) 20.273 14.630 ( -5.093 5.140 0.000) 7.236 15.113 ( -6.749 25.753 0.000) 26.622 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 3.563 4.113 0.000) 5.442 2.119 ( 6.751 6.594 0.000) 9.437 2.141 ( -0.446 4.074 0.000) 4.098 2.182 ( -0.087 13.906 0.000) 13.907 2.428 ( 2.202 0.805 0.000) 2.345 2.458 ( -0.876 6.883 0.000) 6.938 2.785 ( 1.048 2.833 0.000) 3.021 2.985 ( -1.332 0.243 0.000) 1.354 3.114 ( -0.313 -0.719 0.000) 0.784 4.376 ( 5.391 8.713 0.000) 10.246 5.181 ( 0.721 -3.648 0.000) 3.719 5.439 ( 4.873 0.282 0.000) 4.881 7.908 ( -5.042 3.093 0.000) 5.915 10.416 ( 10.942 -32.839 0.000) 34.614 10.556 ( 12.973 -21.142 0.000) 24.805 10.903 ( 0.655 -38.117 0.000) 38.123 11.611 ( 3.121 -21.661 0.000) 21.885 11.774 ( -13.435 -25.225 0.000) 28.580 11.791 ( -2.924 -0.818 0.000) 3.037 12.186 ( -4.823 14.543 0.000) 15.322 12.484 ( -0.004 -2.939 0.000) 2.939 14.511 ( 1.949 19.962 0.000) 20.057 14.565 ( -1.611 7.421 0.000) 7.594 15.019 ( -2.545 27.123 0.000) 27.242 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 15.695 15.695 0.000) 22.195 1.096 ( 13.977 13.977 0.000) 19.766 2.098 ( 4.477 4.477 0.000) 6.331 2.117 ( 11.407 11.407 0.000) 16.131 2.209 ( 8.053 8.053 0.000) 11.388 2.284 ( 11.929 11.929 0.000) 16.870 2.451 ( 0.627 0.627 0.000) 0.887 2.733 ( 4.790 4.790 0.000) 6.775 3.096 ( 3.390 3.390 0.000) 4.794 3.888 ( 14.165 14.165 0.000) 20.032 4.072 ( 10.797 10.797 0.000) 15.270 5.417 ( -8.121 -8.121 0.000) 11.485 8.426 ( -10.216 -10.216 0.000) 14.448 8.434 ( -1.222 -1.222 0.000) 1.728 9.211 ( -6.434 -6.434 0.000) 9.099 10.084 ( 12.038 12.038 0.000) 17.024 11.832 ( -11.151 -11.151 0.000) 15.769 12.245 ( 5.214 5.214 0.000) 7.374 12.255 ( 5.448 5.448 0.000) 7.704 12.612 ( -11.168 -11.168 0.000) 15.794 12.803 ( -14.535 -14.535 0.000) 20.555 14.094 ( 16.458 16.458 0.000) 23.275 15.043 ( -6.837 -6.837 0.000) 9.669 15.776 ( 6.007 6.007 0.000) 8.495 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 19.040 12.973 0.000) 23.040 1.453 ( 20.293 5.997 0.000) 21.161 2.154 ( 2.461 7.368 0.000) 7.768 2.316 ( 4.893 11.408 0.000) 12.413 2.334 ( 9.523 0.569 0.000) 9.540 2.388 ( -0.080 7.516 0.000) 7.517 2.653 ( 15.857 1.538 0.000) 15.931 2.777 ( 0.943 2.734 0.000) 2.892 3.172 ( 2.574 9.148 0.000) 9.503 4.053 ( 8.210 23.199 0.000) 24.608 4.470 ( 23.761 1.253 0.000) 23.794 5.247 ( -8.521 -5.879 0.000) 10.352 8.321 ( -1.518 -20.547 0.000) 20.603 8.576 ( 14.489 -22.056 0.000) 26.389 9.050 ( -8.656 -10.429 0.000) 13.553 10.288 ( 8.796 -1.954 0.000) 9.010 11.593 ( -12.460 -15.834 0.000) 20.148 12.291 ( -3.470 8.992 0.000) 9.639 12.313 ( -2.311 0.321 0.000) 2.333 12.409 ( -7.586 -12.267 0.000) 14.423 12.537 ( -9.890 -16.981 0.000) 19.651 14.412 ( 15.436 19.736 0.000) 25.055 14.912 ( -6.069 -1.813 0.000) 6.335 15.809 ( -1.928 15.275 0.000) 15.396 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 19.573 11.494 0.000) 22.698 1.828 ( 16.886 5.603 0.000) 17.791 2.198 ( 2.105 6.668 0.000) 6.993 2.377 ( 0.777 1.067 0.000) 1.320 2.422 ( 4.328 17.638 0.000) 18.161 2.483 ( 5.597 -0.705 0.000) 5.641 2.802 ( 1.900 3.443 0.000) 3.932 2.918 ( 10.057 3.058 0.000) 10.511 3.179 ( -1.419 7.778 0.000) 7.907 4.252 ( 11.552 21.358 0.000) 24.282 4.916 ( 20.890 1.135 0.000) 20.921 5.111 ( -4.780 -5.856 0.000) 7.559 8.283 ( -4.922 -11.656 0.000) 12.652 8.955 ( 23.359 -35.468 0.000) 42.469 8.969 ( 3.323 -30.453 0.000) 30.634 10.414 ( 3.296 -14.122 0.000) 14.501 11.354 ( -12.126 -22.876 0.000) 25.891 12.056 ( -16.452 -11.629 0.000) 20.147 12.102 ( -14.703 -10.739 0.000) 18.208 12.369 ( -0.806 -6.864 0.000) 6.911 12.479 ( 0.521 4.602 0.000) 4.631 14.681 ( 11.723 21.667 0.000) 24.635 14.817 ( -3.463 4.085 0.000) 5.355 15.732 ( -5.174 21.191 0.000) 21.813 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 16.431 11.011 0.000) 19.779 2.092 ( 9.922 7.530 0.000) 12.456 2.234 ( 1.461 6.393 0.000) 6.558 2.399 ( 1.762 0.951 0.000) 2.002 2.502 ( 3.432 19.126 0.000) 19.431 2.557 ( 2.164 1.682 0.000) 2.741 2.851 ( 2.903 5.876 0.000) 6.554 3.028 ( 1.391 3.585 0.000) 3.846 3.138 ( -2.275 3.825 0.000) 4.450 4.472 ( 10.063 17.778 0.000) 20.429 5.065 ( -0.316 -6.775 0.000) 6.783 5.264 ( 14.110 1.259 0.000) 14.166 8.122 ( -9.565 0.232 0.000) 9.568 9.201 ( 18.674 -46.891 0.000) 50.473 9.464 ( 27.924 -40.268 0.000) 49.003 10.376 ( -8.101 -26.783 0.000) 27.981 11.093 ( -15.645 -33.570 0.000) 37.037 11.757 ( -12.459 -17.388 0.000) 21.391 11.806 ( -14.080 -9.787 0.000) 17.147 12.347 ( -1.169 -10.472 0.000) 10.537 12.493 ( 0.625 12.512 0.000) 12.527 14.774 ( -1.190 9.267 0.000) 9.343 14.864 ( 6.935 22.667 0.000) 23.704 15.631 ( -4.660 24.514 0.000) 24.953 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 3.604 8.060 0.000) 8.829 2.251 ( 0.043 6.900 0.000) 6.900 2.278 ( 5.378 9.168 0.000) 10.628 2.457 ( 3.838 3.022 0.000) 4.885 2.545 ( 0.803 20.783 0.000) 20.798 2.579 ( 0.390 4.036 0.000) 4.055 2.900 ( 1.635 9.076 0.000) 9.222 3.006 ( -2.060 2.703 0.000) 3.399 3.102 ( -1.170 -0.083 0.000) 1.173 4.616 ( 3.995 15.251 0.000) 15.765 5.074 ( 0.625 -7.209 0.000) 7.237 5.453 ( 4.978 1.341 0.000) 5.156 7.976 ( -4.242 2.984 0.000) 5.187 9.633 ( 23.841 -46.038 0.000) 51.844 10.003 ( 24.202 -34.467 0.000) 42.115 10.090 ( -20.177 -40.846 0.000) 45.558 10.725 ( -19.750 -48.344 0.000) 52.223 11.599 ( -3.744 -17.200 0.000) 17.603 11.610 ( -5.113 -8.146 0.000) 9.618 12.330 ( -0.500 -12.286 0.000) 12.297 12.501 ( 0.223 15.366 0.000) 15.367 14.762 ( -0.187 12.153 0.000) 12.155 14.954 ( 2.245 23.098 0.000) 23.207 15.565 ( -1.814 26.018 0.000) 26.081 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 17.026 17.026 0.000) 24.078 1.669 ( 15.185 15.185 0.000) 21.475 2.288 ( 4.842 4.842 0.000) 6.848 2.365 ( 3.664 3.664 0.000) 5.181 2.383 ( 1.077 1.077 0.000) 1.523 2.608 ( 7.065 7.065 0.000) 9.992 2.785 ( 13.367 13.367 0.000) 18.904 2.801 ( 1.098 1.098 0.000) 1.552 3.330 ( 4.814 4.814 0.000) 6.808 4.480 ( 15.469 15.469 0.000) 21.877 4.579 ( 14.416 14.416 0.000) 20.388 5.112 ( -7.492 -7.492 0.000) 10.595 7.982 ( -11.838 -11.838 0.000) 16.742 8.295 ( -5.989 -5.989 0.000) 8.469 8.839 ( -12.610 -12.610 0.000) 17.834 10.220 ( -3.971 -3.971 0.000) 5.616 11.245 ( -18.825 -18.825 0.000) 26.623 12.096 ( -21.599 -21.599 0.000) 30.546 12.145 ( -12.071 -12.071 0.000) 17.071 12.305 ( -4.574 -4.574 0.000) 6.468 12.523 ( 7.854 7.854 0.000) 11.107 14.782 ( 17.433 17.433 0.000) 24.654 14.894 ( 0.285 0.285 0.000) 0.403 16.011 ( 5.665 5.665 0.000) 8.011 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 18.436 15.437 0.000) 24.045 1.997 ( 16.846 11.584 0.000) 20.444 2.337 ( 1.574 7.137 0.000) 7.308 2.398 ( 0.704 1.012 0.000) 1.233 2.473 ( 5.857 -0.164 0.000) 5.860 2.720 ( 5.529 11.311 0.000) 12.590 2.842 ( 3.319 1.907 0.000) 3.828 3.050 ( 11.315 11.258 0.000) 15.962 3.349 ( -2.163 7.461 0.000) 7.768 4.679 ( 9.139 21.532 0.000) 23.391 4.973 ( 20.108 4.909 0.000) 20.699 4.976 ( -5.764 -7.758 0.000) 9.665 7.896 ( 3.084 -23.145 0.000) 23.350 8.343 ( 10.550 -24.954 0.000) 27.093 8.557 ( -15.067 -15.345 0.000) 21.505 10.125 ( -6.931 -13.627 0.000) 15.288 10.869 ( -19.809 -25.448 0.000) 32.249 11.658 ( -21.802 -25.332 0.000) 33.422 11.891 ( -14.306 -10.667 0.000) 17.845 12.179 ( -7.102 -13.317 0.000) 15.092 12.650 ( 4.990 9.049 0.000) 10.333 14.923 ( 2.432 6.540 0.000) 6.978 15.078 ( 12.626 18.283 0.000) 22.219 16.056 ( -0.332 11.756 0.000) 11.760 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 10.589 11.055 0.000) 15.308 2.302 ( 14.977 13.909 0.000) 20.439 2.368 ( 1.829 7.152 0.000) 7.382 2.422 ( 2.789 1.652 0.000) 3.242 2.569 ( 3.791 0.082 0.000) 3.792 2.823 ( 4.585 11.829 0.000) 12.686 2.931 ( 5.601 2.768 0.000) 6.248 3.187 ( 2.446 13.756 0.000) 13.972 3.275 ( -4.757 8.661 0.000) 9.882 4.844 ( 7.298 19.488 0.000) 20.809 4.905 ( -1.434 -9.368 0.000) 9.477 5.311 ( 13.792 3.661 0.000) 14.269 8.027 ( 3.968 -13.693 0.000) 14.257 8.358 ( 1.616 -34.599 0.000) 34.636 8.690 ( 24.283 -35.933 0.000) 43.369 9.884 ( -18.880 -21.194 0.000) 28.384 10.445 ( -24.347 -31.421 0.000) 39.749 11.302 ( -13.231 -28.213 0.000) 31.161 11.597 ( -14.417 -11.848 0.000) 18.660 12.064 ( -4.351 -18.642 0.000) 19.143 12.722 ( 2.556 9.956 0.000) 10.279 14.977 ( 2.683 11.006 0.000) 11.328 15.273 ( 7.278 18.478 0.000) 19.859 16.026 ( -2.101 15.573 0.000) 15.714 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.914 6.760 0.000) 6.821 2.409 ( 0.742 3.307 0.000) 3.389 2.435 ( 3.110 11.888 0.000) 12.288 2.598 ( 8.526 12.005 0.000) 14.725 2.618 ( 1.222 0.676 0.000) 1.396 2.884 ( 1.422 10.490 0.000) 10.586 3.047 ( 5.614 2.655 0.000) 6.210 3.173 ( -2.137 16.846 0.000) 16.981 3.177 ( -4.937 9.842 0.000) 11.011 4.902 ( 0.370 -10.313 0.000) 10.320 4.947 ( 2.844 17.868 0.000) 18.093 5.496 ( 4.877 3.131 0.000) 5.795 7.967 ( -3.899 -5.897 0.000) 7.070 8.686 ( 23.045 -47.768 0.000) 53.036 9.256 ( 32.206 -39.041 0.000) 50.611 9.417 ( -25.047 -25.867 0.000) 36.007 9.896 ( -31.383 -35.570 0.000) 47.435 11.147 ( -3.337 -28.527 0.000) 28.721 11.388 ( -5.784 -14.267 0.000) 15.395 12.009 ( -1.350 -20.471 0.000) 20.515 12.754 ( 0.789 10.351 0.000) 10.381 15.016 ( 1.117 13.208 0.000) 13.255 15.366 ( 2.331 18.471 0.000) 18.618 15.992 ( -1.024 17.332 0.000) 17.362 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 14.557 14.557 0.000) 20.587 2.280 ( 17.044 17.044 0.000) 24.104 2.417 ( 1.047 1.047 0.000) 1.481 2.460 ( 3.998 3.998 0.000) 5.654 2.486 ( 2.802 2.802 0.000) 3.963 2.884 ( 6.709 6.709 0.000) 9.488 2.896 ( 3.706 3.706 0.000) 5.241 3.312 ( 13.301 13.301 0.000) 18.811 3.436 ( 1.516 1.516 0.000) 2.144 4.822 ( -7.461 -7.461 0.000) 10.552 5.054 ( 13.295 13.295 0.000) 18.803 5.118 ( 12.285 12.285 0.000) 17.374 7.559 ( -8.999 -8.999 0.000) 12.727 8.039 ( -5.147 -5.147 0.000) 7.279 8.242 ( -17.346 -17.346 0.000) 24.531 9.894 ( -11.300 -11.300 0.000) 15.981 10.377 ( -24.785 -24.785 0.000) 35.051 11.127 ( -27.372 -27.372 0.000) 38.709 11.677 ( -12.298 -12.298 0.000) 17.391 11.861 ( -17.146 -17.146 0.000) 24.249 12.794 ( 5.634 5.634 0.000) 7.968 15.061 ( 7.121 7.121 0.000) 10.070 15.383 ( 12.718 12.718 0.000) 17.986 16.207 ( 4.267 4.267 0.000) 6.034 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 0.958 1.415 0.000) 1.709 2.472 ( 2.531 6.852 0.000) 7.305 2.544 ( 9.085 10.604 0.000) 13.963 2.575 ( 4.586 2.132 0.000) 5.057 2.610 ( 15.900 15.528 0.000) 22.225 2.985 ( 5.099 2.954 0.000) 5.892 2.995 ( 4.337 7.463 0.000) 8.631 3.426 ( -1.915 6.164 0.000) 6.455 3.513 ( 6.423 17.162 0.000) 18.324 4.708 ( -3.607 -10.342 0.000) 10.953 5.209 ( 5.690 17.113 0.000) 18.034 5.402 ( 12.576 5.288 0.000) 13.643 7.574 ( 10.096 -22.648 0.000) 24.797 7.911 ( -15.062 -18.678 0.000) 23.995 8.151 ( 16.036 -17.367 0.000) 23.638 9.591 ( -21.563 -9.266 0.000) 23.470 9.880 ( -26.799 -26.263 0.000) 37.522 10.678 ( -16.121 -34.584 0.000) 38.157 11.351 ( -18.746 -12.815 0.000) 22.707 11.625 ( -7.225 -25.539 0.000) 26.541 12.875 ( 2.836 5.809 0.000) 6.464 15.186 ( 5.349 9.977 0.000) 11.321 15.577 ( 7.137 12.483 0.000) 14.379 16.248 ( 0.578 7.584 0.000) 7.606 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.395 1.427 0.000) 1.480 2.492 ( 0.432 5.572 0.000) 5.588 2.624 ( 1.439 0.212 0.000) 1.455 2.690 ( 3.645 13.536 0.000) 14.018 2.872 ( 9.483 14.883 0.000) 17.647 3.033 ( -0.712 7.380 0.000) 7.414 3.074 ( 3.098 1.209 0.000) 3.326 3.386 ( -1.571 9.896 0.000) 10.020 3.568 ( 0.326 20.450 0.000) 20.452 4.678 ( -0.214 -12.331 0.000) 12.333 5.287 ( 2.118 16.153 0.000) 16.291 5.572 ( 4.485 4.338 0.000) 6.240 7.696 ( -5.831 -21.026 0.000) 21.820 7.872 ( 14.993 -32.879 0.000) 36.136 8.607 ( 27.425 -24.602 0.000) 36.843 9.117 ( -20.531 -5.885 0.000) 21.358 9.316 ( -29.298 -24.028 0.000) 37.891 10.502 ( -3.414 -36.626 0.000) 36.785 11.070 ( -8.039 -17.618 0.000) 19.365 11.535 ( -2.242 -27.469 0.000) 27.560 12.911 ( 0.852 5.817 0.000) 5.879 15.260 ( 1.965 11.272 0.000) 11.442 15.668 ( 2.255 12.287 0.000) 12.492 16.249 ( -0.164 9.259 0.000) 9.260 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 0.957 0.957 0.000) 1.353 2.569 ( 2.502 2.502 0.000) 3.538 2.583 ( 2.016 2.016 0.000) 2.851 2.793 ( 10.905 10.905 0.000) 15.422 2.909 ( 14.175 14.175 0.000) 20.047 3.046 ( 3.195 3.195 0.000) 4.519 3.133 ( 6.258 6.258 0.000) 8.850 3.513 ( 2.823 2.823 0.000) 3.993 3.800 ( 11.123 11.123 0.000) 15.730 4.523 ( -7.790 -7.790 0.000) 11.016 5.485 ( 8.397 8.397 0.000) 11.875 5.509 ( 7.560 7.560 0.000) 10.691 7.315 ( -3.775 -3.775 0.000) 5.339 7.555 ( -15.874 -15.874 0.000) 22.449 8.046 ( 6.492 6.492 0.000) 9.181 9.403 ( -23.187 -23.187 0.000) 32.792 9.432 ( -11.142 -11.142 0.000) 15.757 10.032 ( -26.928 -26.928 0.000) 38.082 11.095 ( -19.854 -19.854 0.000) 28.078 11.132 ( -15.777 -15.777 0.000) 22.312 12.958 ( 2.797 2.797 0.000) 3.955 15.354 ( 6.817 6.817 0.000) 9.640 15.765 ( 6.868 6.868 0.000) 9.712 16.344 ( 2.732 2.732 0.000) 3.863 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 0.365 0.866 0.000) 0.940 2.585 ( 0.295 3.757 0.000) 3.769 2.629 ( 1.358 0.362 0.000) 1.405 2.939 ( 3.645 11.013 0.000) 11.600 3.100 ( 1.858 1.341 0.000) 2.292 3.124 ( 6.470 9.126 0.000) 11.187 3.223 ( 2.561 12.597 0.000) 12.854 3.546 ( 0.755 6.314 0.000) 6.359 3.922 ( 1.855 15.024 0.000) 15.138 4.432 ( -1.582 -12.257 0.000) 12.359 5.557 ( 1.679 10.994 0.000) 11.121 5.654 ( 4.054 3.667 0.000) 5.466 7.268 ( -4.605 -19.124 0.000) 19.671 7.436 ( 4.129 -12.282 0.000) 12.957 8.343 ( 20.074 -2.578 0.000) 20.239 8.946 ( -22.489 -14.159 0.000) 26.575 9.094 ( -16.034 1.438 0.000) 16.099 9.762 ( -3.824 -37.033 0.000) 37.230 10.731 ( -10.880 -15.925 0.000) 19.287 10.970 ( -4.243 -28.607 0.000) 28.920 12.992 ( 0.808 2.705 0.000) 2.823 15.445 ( 2.408 7.433 0.000) 7.813 15.852 ( 2.148 6.693 0.000) 7.030 16.373 ( 0.570 3.906 0.000) 3.947 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 0.301 0.301 0.000) 0.426 2.634 ( 0.859 0.859 0.000) 1.215 2.636 ( 0.676 0.676 0.000) 0.956 3.091 ( 3.919 3.919 0.000) 5.543 3.122 ( 0.814 0.814 0.000) 1.151 3.240 ( 2.987 2.987 0.000) 4.225 3.448 ( 7.818 7.818 0.000) 11.056 3.630 ( 2.193 2.193 0.000) 3.101 4.126 ( 4.684 4.684 0.000) 6.624 4.236 ( -5.784 -5.784 0.000) 8.180 5.704 ( 2.778 2.778 0.000) 3.929 5.706 ( 2.506 2.506 0.000) 3.543 6.999 ( -7.430 -7.430 0.000) 10.507 7.358 ( 1.298 1.298 0.000) 1.836 8.440 ( 9.013 9.013 0.000) 12.747 8.728 ( -8.816 -8.816 0.000) 12.467 9.104 ( -4.689 -4.689 0.000) 6.631 9.191 ( -13.166 -13.166 0.000) 18.619 10.487 ( -9.049 -9.049 0.000) 12.797 10.525 ( -12.026 -12.026 0.000) 17.007 13.024 ( 0.757 0.757 0.000) 1.071 15.544 ( 2.583 2.583 0.000) 3.652 15.936 ( 2.084 2.084 0.000) 2.948 16.418 ( 0.988 0.988 0.000) 1.397 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 0.000 14.722) 14.722 0.351 ( 0.000 0.000 14.722) 14.722 0.654 ( 0.000 0.000 27.853) 27.853 1.657 ( -0.000 -0.000 -5.099) 5.099 1.657 ( 0.000 0.000 -5.099) 5.099 1.954 ( 0.000 0.000 1.491) 1.491 1.954 ( -0.000 0.000 1.491) 1.491 3.008 ( -0.000 0.000 -16.029) 16.029 3.247 ( -0.000 -0.000 0.189) 0.189 3.247 ( -0.000 0.000 0.189) 0.189 3.657 ( -0.000 -0.000 8.351) 8.351 5.981 ( -0.000 0.000 0.125) 0.125 8.441 ( 0.000 0.000 0.968) 0.968 8.441 ( -0.000 -0.000 0.968) 0.968 8.842 ( 0.000 0.000 -1.185) 1.185 8.842 ( 0.000 0.000 -1.185) 1.185 9.407 ( 0.000 -0.000 0.515) 0.515 12.209 ( 0.000 -0.000 -0.273) 0.273 13.103 ( -0.000 -0.000 0.458) 0.458 13.103 ( -0.000 0.000 0.458) 0.458 13.376 ( 0.000 0.000 -0.286) 0.286 13.376 ( -0.000 0.000 -0.286) 0.286 15.321 ( 0.000 0.000 2.714) 2.714 15.522 ( 0.000 0.000 -0.247) 0.247 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 5.479 0.000 16.735) 17.609 0.667 ( 23.549 0.000 7.348) 24.669 0.963 ( 33.267 0.000 7.254) 34.049 1.689 ( 3.124 0.000 -4.721) 5.661 1.826 ( 14.912 0.000 -3.120) 15.235 1.964 ( 1.071 0.000 1.398) 1.761 2.160 ( 12.660 0.000 -5.557) 13.826 2.682 ( -13.019 0.000 -0.543) 13.031 3.242 ( -0.592 0.000 0.158) 0.613 3.351 ( -2.121 0.000 3.486) 4.081 3.639 ( 12.098 0.000 -0.091) 12.098 5.849 ( -10.386 0.000 1.934) 10.565 8.561 ( 12.012 0.000 0.935) 12.049 8.954 ( 11.269 0.000 -1.115) 11.324 8.972 ( 10.072 0.000 0.636) 10.092 9.406 ( 1.643 0.000 0.342) 1.678 10.226 ( 88.325 0.000 -57.995) 105.664 12.171 ( -3.600 0.000 -0.544) 3.641 13.031 ( -11.251 0.000 19.136) 22.199 13.077 ( -2.633 0.000 0.382) 2.661 13.339 ( -3.846 0.000 -0.225) 3.853 13.418 ( 8.285 0.000 -2.162) 8.562 15.136 ( -11.587 0.000 -8.503) 14.372 15.453 ( -6.008 0.000 -0.855) 6.069 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 15.165 0.000 7.517) 16.925 1.122 ( 21.817 0.000 3.702) 22.129 1.638 ( 32.517 0.000 -1.701) 32.562 1.769 ( 4.701 0.000 -3.745) 6.010 1.993 ( 1.802 0.000 1.127) 2.125 2.151 ( 15.707 0.000 -0.233) 15.708 2.345 ( 6.506 0.000 -4.440) 7.877 2.590 ( 2.803 0.000 1.870) 3.370 3.225 ( -1.131 0.000 0.079) 1.133 3.299 ( -0.906 0.000 2.610) 2.762 4.001 ( 22.111 0.000 -2.915) 22.302 5.615 ( -12.595 0.000 2.028) 12.757 8.896 ( 21.727 0.000 0.836) 21.744 9.019 ( -7.034 0.000 3.531) 7.871 9.270 ( 20.617 0.000 -0.915) 20.637 9.605 ( 18.443 0.000 0.401) 18.447 11.299 ( 31.291 0.000 -28.642) 42.420 12.086 ( -4.409 0.000 -1.090) 4.542 12.718 ( -17.916 0.000 22.444) 28.718 13.000 ( -5.271 0.000 0.170) 5.273 13.226 ( -7.720 0.000 -0.064) 7.720 13.658 ( 14.024 0.000 3.743) 14.515 14.983 ( -4.922 0.000 -17.396) 18.079 15.294 ( -10.089 0.000 -3.195) 10.582 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 20.232 0.000 3.017) 20.456 1.501 ( 16.723 0.000 2.069) 16.851 1.862 ( 4.603 0.000 -2.477) 5.227 2.032 ( 2.014 0.000 0.710) 2.135 2.156 ( 18.243 0.000 -6.434) 19.344 2.345 ( 6.015 0.000 0.941) 6.088 2.456 ( 3.818 0.000 -3.623) 5.263 2.768 ( 13.635 0.000 7.019) 15.335 3.198 ( -1.516 0.000 -0.011) 1.516 3.366 ( 8.893 0.000 -0.785) 8.928 4.458 ( 23.680 0.000 -2.430) 23.804 5.389 ( -9.826 0.000 1.846) 9.998 8.773 ( -16.708 0.000 3.723) 17.118 9.384 ( 27.353 0.000 0.686) 27.362 9.740 ( 26.785 0.000 -0.606) 26.792 10.005 ( 20.475 0.000 0.985) 20.498 11.670 ( 8.620 0.000 -8.990) 12.454 12.026 ( -1.659 0.000 -0.339) 1.693 12.401 ( -12.696 0.000 8.926) 15.520 12.871 ( -7.860 0.000 -0.130) 7.861 13.036 ( -11.636 0.000 0.141) 11.637 13.925 ( 12.722 0.000 6.693) 14.375 14.893 ( -5.391 0.000 -8.643) 10.186 15.077 ( -11.199 0.000 -7.276) 13.355 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 20.936 0.000 2.392) 21.072 1.777 ( 11.545 0.000 1.084) 11.595 1.943 ( 3.516 0.000 -1.187) 3.711 2.069 ( 1.712 0.000 0.226) 1.727 2.320 ( 2.531 0.000 -2.778) 3.758 2.471 ( -0.864 0.000 -0.244) 0.898 2.504 ( 7.308 0.000 -5.130) 8.929 3.009 ( 9.156 0.000 8.011) 12.166 3.167 ( -1.605 0.000 -0.077) 1.606 3.644 ( 17.634 0.000 -4.200) 18.128 4.898 ( 20.595 0.000 -1.670) 20.663 5.253 ( -3.708 0.000 1.751) 4.101 8.404 ( -19.966 0.000 1.346) 20.011 9.935 ( 28.000 0.000 0.525) 28.005 10.296 ( 29.436 0.000 -0.221) 29.436 10.372 ( 16.661 0.000 0.583) 16.671 11.721 ( -0.710 0.000 -1.294) 1.477 11.934 ( -8.709 0.000 4.418) 9.765 12.305 ( 2.068 0.000 -3.661) 4.205 12.694 ( -10.126 0.000 -0.469) 10.137 12.770 ( -15.499 0.000 0.317) 15.502 14.142 ( 9.234 0.000 6.628) 11.366 14.745 ( -9.281 0.000 -0.198) 9.283 14.891 ( -7.524 0.000 -8.764) 11.551 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 17.657 0.000 3.623) 18.024 1.958 ( 7.034 0.000 0.385) 7.044 1.998 ( 2.090 0.000 -0.132) 2.094 2.095 ( 0.887 0.000 -0.150) 0.899 2.351 ( 1.113 0.000 -1.885) 2.189 2.435 ( -1.921 0.000 0.862) 2.105 2.605 ( 2.991 0.000 -6.823) 7.450 3.108 ( 1.364 0.000 7.577) 7.699 3.138 ( -1.264 0.000 -0.103) 1.268 3.974 ( 14.469 0.000 -7.219) 16.170 5.227 ( 6.260 0.000 1.143) 6.363 5.251 ( 9.130 0.000 0.590) 9.149 8.034 ( -16.622 0.000 -2.807) 16.857 10.445 ( 22.995 0.000 0.418) 22.999 10.647 ( 11.143 0.000 0.253) 11.146 10.871 ( 28.750 0.000 0.214) 28.751 11.704 ( -0.525 0.000 1.034) 1.159 11.759 ( -7.794 0.000 0.555) 7.814 12.367 ( 2.757 0.000 -2.035) 3.427 12.427 ( -18.971 0.000 0.232) 18.973 12.490 ( -10.702 0.000 -0.668) 10.723 14.279 ( 4.687 0.000 5.270) 7.053 14.576 ( -7.156 0.000 -0.225) 7.160 14.769 ( -5.053 0.000 -3.501) 6.148 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 0.678 0.000 0.417) 0.796 2.058 ( 3.263 0.000 -0.158) 3.267 2.099 ( -0.613 0.000 -0.153) 0.632 2.147 ( 7.210 0.000 6.062) 9.420 2.360 ( -0.279 0.000 -1.452) 1.478 2.424 ( 0.947 0.000 0.329) 1.003 2.632 ( 0.174 0.000 -7.846) 7.848 3.097 ( -1.218 0.000 6.601) 6.712 3.121 ( -0.486 0.000 -0.104) 0.497 4.172 ( 5.290 0.000 -9.124) 10.546 5.272 ( 1.449 0.000 3.956) 4.213 5.430 ( 4.912 0.000 -0.515) 4.939 7.798 ( -6.559 0.000 -6.079) 8.943 10.783 ( 9.892 0.000 0.420) 9.901 10.798 ( 4.073 0.000 0.430) 4.095 11.387 ( 21.589 0.000 0.800) 21.604 11.650 ( -2.973 0.000 -2.108) 3.645 11.702 ( 0.084 0.000 2.292) 2.293 12.042 ( -18.155 0.000 -0.035) 18.155 12.319 ( -5.460 0.000 -0.965) 5.545 12.399 ( 0.697 0.000 -0.435) 0.821 14.334 ( 1.324 0.000 3.634) 3.868 14.478 ( -2.765 0.000 -0.893) 2.906 14.702 ( -1.672 0.000 0.402) 1.720 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 4.937 4.937 13.596) 15.284 0.656 ( 11.600 11.600 7.500) 18.038 1.336 ( 26.468 26.468 2.260) 37.500 1.803 ( 6.712 6.712 -5.615) 11.029 1.882 ( 9.047 9.047 -0.535) 12.805 2.005 ( 3.086 3.086 1.922) 4.768 2.257 ( 7.715 7.715 -5.966) 12.436 2.606 ( -3.980 -3.980 -1.015) 5.719 3.222 ( -5.446 -5.446 3.334) 8.392 3.428 ( 8.839 8.839 0.275) 12.503 3.691 ( 7.425 7.425 -1.218) 10.571 5.767 ( -7.833 -7.833 2.028) 11.262 8.454 ( 0.490 0.490 1.248) 1.428 8.742 ( -5.092 -5.092 -0.162) 7.202 9.372 ( 22.003 22.003 0.840) 31.128 9.372 ( -2.064 -2.064 0.438) 2.951 10.902 ( 43.276 43.276 -44.135) 75.456 12.121 ( -4.746 -4.746 -0.811) 6.760 12.961 ( -9.662 -9.662 25.585) 29.006 12.972 ( -6.552 -6.552 0.318) 9.271 13.234 ( -7.249 -7.249 0.005) 10.252 13.580 ( 12.539 12.539 0.709) 17.747 15.137 ( -0.687 -0.687 -17.036) 17.064 15.413 ( -3.449 -3.449 -3.332) 5.907 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 15.113 6.448 5.754) 17.409 1.036 ( 22.599 -2.581 4.161) 23.124 1.837 ( 21.857 14.841 -0.616) 26.426 1.893 ( 4.914 11.031 -4.097) 12.752 2.062 ( 5.215 6.028 1.887) 8.191 2.171 ( 14.026 2.349 -0.502) 14.230 2.381 ( 5.075 2.646 -4.808) 7.475 2.614 ( 5.045 3.692 0.934) 6.320 3.124 ( -3.674 -4.465 1.584) 5.995 3.532 ( 3.059 17.306 0.467) 17.581 3.995 ( 21.509 -0.139 -2.258) 21.628 5.572 ( -11.274 -4.436 2.096) 12.295 8.650 ( 17.690 -17.310 0.970) 24.769 8.736 ( 2.342 -18.577 1.553) 18.788 9.290 ( -3.476 -1.395 0.350) 3.762 9.832 ( 22.836 16.613 1.649) 28.288 11.542 ( 22.183 19.308 -21.651) 36.520 12.010 ( -5.539 -7.504 -1.573) 9.458 12.697 ( -14.828 -2.160 20.573) 25.452 12.847 ( -7.121 -11.940 0.620) 13.916 13.080 ( -8.780 -12.173 0.881) 15.035 13.850 ( 14.337 15.362 5.923) 21.831 15.080 ( -5.369 3.100 -10.565) 12.250 15.341 ( -3.778 7.681 -12.752) 15.358 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 19.856 5.656 2.390) 20.784 1.456 ( 19.380 -2.501 1.986) 19.641 1.973 ( 4.259 8.699 -3.113) 10.173 2.080 ( 4.315 8.246 1.977) 9.515 2.266 ( 10.595 6.477 -3.256) 12.838 2.340 ( 6.250 -0.389 0.258) 6.267 2.515 ( 6.245 5.879 -5.392) 10.131 2.779 ( 11.174 1.334 6.104) 12.803 3.094 ( 0.556 -3.943 -0.746) 4.051 3.622 ( 7.366 19.297 -0.541) 20.662 4.451 ( 23.888 -0.398 -1.926) 23.969 5.359 ( -9.583 -2.972 1.889) 10.210 8.689 ( -9.697 -10.208 3.437) 14.493 9.087 ( 25.775 -25.628 0.539) 36.351 9.350 ( 11.456 -22.244 -0.402) 25.024 10.247 ( 19.241 9.797 1.162) 21.623 11.748 ( -1.215 1.787 -4.544) 5.032 11.996 ( 5.080 0.411 -4.595) 6.862 12.426 ( -11.900 2.509 8.589) 14.888 12.690 ( -8.844 -14.528 -0.010) 17.008 12.881 ( -11.537 -13.595 1.380) 17.884 14.123 ( 13.174 16.974 7.428) 22.734 14.937 ( -8.659 0.166 -1.474) 8.785 15.260 ( -4.630 18.771 -14.717) 24.298 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 20.499 4.862 1.902) 21.153 1.779 ( 13.534 0.789 0.839) 13.583 2.052 ( 3.659 7.375 -2.132) 8.504 2.141 ( 2.373 10.228 1.928) 10.676 2.339 ( 1.356 1.156 -1.681) 2.450 2.482 ( 3.545 0.212 -0.664) 3.613 2.588 ( 3.138 8.612 -5.231) 10.553 2.982 ( 7.649 -2.638 5.282) 9.663 3.124 ( 1.887 -1.659 0.277) 2.528 3.838 ( 13.881 17.000 -2.949) 22.145 4.896 ( 20.805 -0.034 -1.353) 20.849 5.223 ( -3.969 -3.057 1.765) 5.311 8.399 ( -17.729 -1.026 1.424) 17.815 9.622 ( 28.094 -28.879 0.279) 40.291 9.684 ( 20.558 -38.314 0.269) 43.482 10.580 ( 14.642 -0.049 -0.095) 14.642 11.671 ( -4.176 -8.555 -0.786) 9.552 12.024 ( -4.398 7.472 2.097) 8.920 12.259 ( -6.455 -4.485 -2.300) 8.190 12.524 ( -6.534 -11.831 -0.345) 13.520 12.633 ( -13.548 -11.146 1.371) 17.597 14.352 ( 9.911 18.346 7.110) 22.032 14.765 ( -8.343 1.757 0.175) 8.528 15.159 ( -5.461 23.241 -9.572) 25.721 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 16.318 4.099 2.387) 16.993 1.990 ( 8.274 3.231 0.281) 8.887 2.115 ( 2.949 6.166 -0.779) 6.879 2.177 ( 1.279 12.485 1.207) 12.608 2.363 ( 1.415 0.838 -1.710) 2.372 2.487 ( -1.352 4.193 0.210) 4.411 2.652 ( 2.538 5.446 -5.791) 8.345 3.063 ( 1.550 -3.077 2.197) 4.086 3.144 ( -0.436 0.030 3.283) 3.312 4.109 ( 12.347 12.852 -5.582) 18.676 5.198 ( 1.749 -3.375 2.366) 4.478 5.245 ( 13.512 -0.010 -0.579) 13.524 8.060 ( -15.560 2.339 -2.481) 15.929 10.096 ( 20.340 -41.378 0.669) 46.112 10.157 ( 25.539 -27.574 0.248) 37.585 10.810 ( 8.508 -15.125 -0.726) 17.369 11.613 ( -1.565 -14.181 0.357) 14.272 11.892 ( -7.197 6.154 0.798) 9.503 12.057 ( -14.068 -19.693 -1.244) 24.234 12.371 ( -12.307 -1.375 1.012) 12.425 12.474 ( 0.002 -3.737 -0.868) 3.836 14.502 ( 5.238 18.975 5.799) 20.521 14.631 ( -4.979 5.933 0.340) 7.752 15.058 ( -4.525 24.921 -4.914) 25.801 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 3.167 3.679 -0.663) 4.899 2.116 ( 1.925 4.026 -0.318) 4.474 2.182 ( 1.333 11.655 1.695) 11.853 2.210 ( 3.873 7.254 3.770) 9.046 2.406 ( 3.016 2.679 -2.084) 4.540 2.457 ( -1.586 4.459 0.383) 4.748 2.678 ( 0.303 5.115 -6.262) 8.091 3.077 ( 0.437 -1.670 3.596) 3.989 3.112 ( -1.941 -0.813 1.323) 2.486 4.281 ( 4.683 10.667 -7.256) 13.724 5.233 ( 1.347 -3.968 3.719) 5.602 5.433 ( 4.975 0.384 -0.434) 5.009 7.837 ( -6.196 3.786 -5.537) 9.131 10.420 ( 10.551 -32.841 0.332) 34.496 10.561 ( 13.125 -21.228 0.424) 24.961 10.903 ( 1.330 -38.210 -0.010) 38.233 11.617 ( 2.412 -27.013 0.347) 27.123 11.769 ( -8.870 -10.847 -0.190) 14.013 11.788 ( -6.825 -9.784 -0.220) 11.931 12.190 ( -5.206 14.983 0.340) 15.866 12.479 ( 0.181 -2.978 -0.407) 3.011 14.546 ( -0.404 9.389 -0.429) 9.407 14.587 ( 0.324 19.025 5.384) 19.775 14.995 ( -1.670 25.518 -2.248) 25.672 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 14.089 14.089 2.928) 20.139 1.144 ( 13.250 13.250 3.932) 19.147 2.062 ( 5.560 5.560 -3.108) 8.454 2.124 ( 12.163 12.163 0.932) 17.226 2.222 ( 7.066 7.066 0.671) 10.015 2.274 ( 10.893 10.893 -0.649) 15.419 2.418 ( 2.641 2.641 -2.707) 4.613 2.733 ( 6.097 6.097 0.054) 8.622 3.076 ( 0.110 0.110 -1.495) 1.503 3.892 ( 14.151 14.151 0.324) 20.015 4.054 ( 11.235 11.235 -1.435) 15.953 5.445 ( -8.182 -8.182 2.146) 11.769 8.445 ( -7.529 -7.529 1.499) 10.753 8.450 ( -3.703 -3.703 1.273) 5.389 9.212 ( -6.577 -6.577 0.100) 9.302 10.121 ( 12.201 12.201 2.925) 17.500 11.812 ( -11.253 -11.253 -1.561) 15.991 11.902 ( 15.215 15.215 -13.024) 25.152 12.617 ( -11.058 -11.058 0.395) 15.644 12.634 ( -4.686 -4.686 15.794) 17.128 12.810 ( -14.424 -14.424 0.501) 20.405 14.174 ( 16.964 16.964 7.700) 25.196 15.031 ( -5.577 -5.577 -1.432) 8.016 15.539 ( 8.893 8.893 -19.212) 22.963 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 18.471 12.323 1.315) 22.243 1.482 ( 19.230 6.132 2.369) 20.323 2.131 ( 2.757 7.874 -1.940) 8.566 2.319 ( 3.865 5.872 -0.509) 7.048 2.340 ( 9.003 1.630 0.874) 9.191 2.385 ( 2.297 12.715 0.346) 12.925 2.624 ( 13.290 4.425 -2.431) 14.216 2.806 ( 3.106 0.445 2.515) 4.021 3.119 ( 2.880 6.323 -4.455) 8.254 4.049 ( 7.579 23.451 -0.273) 24.647 4.460 ( 23.908 1.891 -0.831) 23.997 5.273 ( -8.710 -5.851 1.964) 10.675 8.351 ( -1.019 -21.134 2.421) 21.296 8.584 ( 14.035 -22.082 0.628) 26.172 9.047 ( -9.079 -10.418 -0.317) 13.823 10.313 ( 7.628 -1.709 2.033) 8.077 11.575 ( -12.189 -15.709 -1.469) 19.937 12.125 ( 6.046 8.117 -7.028) 12.322 12.407 ( -10.750 -13.107 0.835) 16.972 12.445 ( -14.470 -7.204 2.790) 16.403 12.609 ( -4.968 -7.983 6.103) 11.209 14.494 ( 15.194 19.526 7.510) 25.855 14.914 ( -5.769 -1.541 0.165) 5.973 15.642 ( 1.777 17.158 -14.175) 22.327 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 19.503 10.788 0.891) 22.306 1.837 ( 16.085 5.710 0.799) 17.087 2.184 ( 2.667 7.119 -1.197) 7.696 2.358 ( 0.971 0.948 -1.526) 2.042 2.448 ( 3.959 17.135 2.323) 17.739 2.486 ( 5.286 1.024 0.231) 5.389 2.758 ( 2.567 6.550 -3.195) 7.727 2.942 ( 8.003 0.140 1.433) 8.131 3.156 ( 0.912 5.039 -1.867) 5.451 4.232 ( 10.585 22.135 -1.543) 24.584 4.908 ( 21.028 1.625 -0.626) 21.100 5.135 ( -4.695 -5.818 1.806) 7.691 8.307 ( -6.550 -11.331 1.891) 13.223 8.947 ( 15.752 -34.351 -0.400) 37.793 8.971 ( 11.189 -32.335 -0.123) 34.216 10.415 ( 2.227 -13.949 0.113) 14.126 11.343 ( -11.745 -22.825 -0.924) 25.686 12.048 ( -13.259 -8.404 -0.739) 15.715 12.101 ( -16.480 -13.117 0.060) 21.063 12.335 ( 0.065 -8.024 -1.781) 8.220 12.545 ( -2.049 5.273 4.287) 7.098 14.748 ( 9.027 18.633 5.462) 21.413 14.829 ( -1.291 6.606 1.439) 6.883 15.629 ( -2.461 22.012 -8.882) 23.864 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 14.659 9.380 0.329) 17.406 2.092 ( 10.288 7.431 -0.205) 12.693 2.237 ( 3.014 6.962 0.358) 7.595 2.381 ( 1.818 1.182 -1.545) 2.663 2.509 ( 2.074 15.765 0.697) 15.917 2.560 ( 2.429 5.905 0.459) 6.402 2.807 ( 2.513 8.346 -3.136) 9.264 3.031 ( 1.609 1.181 -0.744) 2.130 3.156 ( -1.312 2.044 1.747) 2.991 4.433 ( 9.134 19.246 -2.959) 21.508 5.096 ( 0.353 -6.938 2.291) 7.315 5.259 ( 14.248 1.518 -0.381) 14.333 8.102 ( -11.752 1.014 -1.548) 11.897 9.205 ( 19.052 -47.298 0.354) 50.993 9.464 ( 27.956 -40.335 -0.011) 49.076 10.366 ( -8.150 -26.689 -0.803) 27.917 11.087 ( -15.437 -33.397 -0.441) 36.795 11.761 ( -12.835 -17.306 0.364) 21.549 11.806 ( -13.332 -9.749 0.049) 16.517 12.334 ( -0.543 -10.457 -0.990) 10.518 12.521 ( -0.601 12.696 2.099) 12.882 14.761 ( -1.203 9.490 -0.718) 9.593 14.944 ( 6.496 21.871 6.630) 23.759 15.570 ( -3.097 24.606 -5.412) 25.384 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 3.359 7.877 -1.153) 8.641 2.222 ( 1.475 7.135 -1.516) 7.442 2.318 ( 2.843 5.707 1.971) 6.674 2.463 ( 6.350 4.419 0.190) 7.739 2.530 ( 0.136 12.372 -1.101) 12.422 2.581 ( -0.484 13.139 0.702) 13.166 2.842 ( 0.806 11.073 -3.242) 11.566 3.051 ( 1.374 -0.498 0.112) 1.466 3.102 ( -3.514 0.550 1.778) 3.977 4.562 ( 3.552 17.202 -3.909) 17.995 5.118 ( 1.084 -7.664 3.106) 8.341 5.450 ( 5.038 1.505 -0.217) 5.262 7.925 ( -5.139 4.224 -4.026) 7.776 9.637 ( 23.536 -46.161 0.345) 51.816 10.006 ( 24.340 -34.627 0.165) 42.326 10.086 ( -19.583 -41.092 -0.302) 45.521 10.721 ( -19.793 -47.764 -0.277) 51.704 11.595 ( -4.052 -16.826 -0.337) 17.310 11.623 ( -4.777 -8.645 0.984) 9.926 12.322 ( -0.410 -12.468 -0.604) 12.490 12.515 ( -0.119 15.785 1.048) 15.820 14.749 ( -0.214 12.107 -1.049) 12.155 15.028 ( 2.095 22.660 6.383) 23.635 15.524 ( -1.288 25.711 -3.729) 26.012 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 16.604 16.604 0.486) 23.486 1.695 ( 14.751 14.751 2.125) 20.969 2.266 ( 4.895 4.895 -1.847) 7.165 2.351 ( 1.707 1.707 -1.326) 2.754 2.391 ( 3.320 3.320 0.853) 4.772 2.650 ( 7.336 7.336 3.508) 10.952 2.769 ( 13.609 13.609 -1.272) 19.289 2.805 ( 0.470 0.470 0.719) 0.979 3.249 ( 4.844 4.844 -6.920) 9.737 4.484 ( 15.457 15.457 0.257) 21.860 4.572 ( 14.491 14.491 -0.568) 20.501 5.138 ( -7.542 -7.542 1.947) 10.842 8.004 ( -12.093 -12.093 1.808) 17.197 8.300 ( -6.233 -6.233 0.389) 8.823 8.834 ( -12.741 -12.741 -0.422) 18.024 10.240 ( -4.660 -4.660 1.623) 6.787 11.230 ( -18.501 -18.501 -1.147) 26.189 12.102 ( -21.716 -21.716 0.494) 30.715 12.154 ( -12.039 -12.039 0.712) 17.041 12.213 ( -0.943 -0.943 -5.550) 5.708 12.627 ( 3.985 3.985 6.561) 8.649 14.845 ( 13.112 13.112 5.006) 19.208 14.909 ( 3.996 3.996 1.903) 5.963 15.888 ( 7.972 7.972 -10.508) 15.412 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 18.003 14.846 -0.102) 23.335 2.010 ( 16.057 11.749 1.086) 19.925 2.326 ( 2.283 6.984 -1.030) 7.420 2.380 ( 1.255 1.346 -1.386) 2.303 2.485 ( 5.309 0.267 1.041) 5.417 2.757 ( 5.084 10.908 2.867) 12.371 2.830 ( 2.747 2.690 -0.543) 3.883 3.043 ( 11.426 10.771 -0.516) 15.711 3.286 ( -0.629 6.659 -5.367) 8.575 4.672 ( 8.601 22.083 -0.513) 23.705 4.971 ( 19.553 4.494 -0.088) 20.063 5.001 ( -5.058 -7.183 1.821) 8.972 7.914 ( 2.690 -23.926 1.381) 24.117 8.343 ( 10.328 -24.832 0.035) 26.894 8.548 ( -15.250 -15.133 -0.732) 21.497 10.130 ( -7.677 -13.424 0.389) 15.469 10.862 ( -19.419 -25.129 -0.565) 31.762 11.662 ( -21.855 -25.594 0.371) 33.658 11.892 ( -14.676 -10.141 0.011) 17.839 12.144 ( -5.219 -13.001 -2.495) 14.230 12.703 ( 3.312 8.204 3.933) 9.682 14.914 ( 2.234 6.436 -0.459) 6.829 15.151 ( 12.120 17.534 6.044) 22.155 15.973 ( 1.440 12.913 -7.064) 14.789 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 10.230 11.578 -0.876) 15.475 2.284 ( 11.832 11.915 -1.001) 16.822 2.374 ( 2.524 5.794 0.148) 6.321 2.420 ( 5.000 4.174 -0.315) 6.521 2.575 ( 3.629 0.941 0.702) 3.815 2.852 ( 4.198 11.843 2.343) 12.781 2.910 ( 5.313 3.122 -1.531) 6.350 3.172 ( 1.168 13.285 -1.832) 13.461 3.253 ( -1.998 7.764 -1.424) 8.142 4.825 ( 6.399 19.135 -1.088) 20.206 4.936 ( -0.655 -8.327 1.948) 8.577 5.311 ( 13.836 3.842 -0.014) 14.359 8.026 ( 2.014 -12.898 -0.160) 13.055 8.350 ( 2.591 -35.303 -0.621) 35.404 8.692 ( 24.359 -35.739 0.110) 43.251 9.879 ( -19.128 -20.740 -0.423) 28.217 10.445 ( -24.061 -31.184 -0.028) 39.387 11.306 ( -13.255 -28.233 0.328) 31.191 11.596 ( -14.261 -12.034 -0.052) 18.660 12.049 ( -3.923 -18.682 -1.110) 19.122 12.752 ( 1.793 10.011 2.355) 10.440 14.963 ( 2.477 10.798 -1.017) 11.125 15.339 ( 7.011 17.734 5.544) 19.859 15.971 ( -1.052 16.058 -4.763) 16.783 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 1.246 7.303 -0.917) 7.465 2.401 ( 0.671 3.272 -0.674) 3.407 2.413 ( 2.908 11.997 -1.685) 12.459 2.585 ( 4.727 4.508 -1.308) 6.662 2.641 ( 4.431 8.185 2.229) 9.571 2.907 ( 1.295 11.097 1.900) 11.333 3.022 ( 5.352 2.892 -2.042) 6.417 3.131 ( -3.570 12.369 -2.508) 13.116 3.205 ( -2.624 12.747 1.194) 13.069 4.899 ( 1.447 5.358 -0.119) 5.551 4.961 ( 1.808 2.817 0.967) 3.484 5.497 ( 4.893 3.277 0.034) 5.889 7.943 ( -4.261 -4.443 -1.876) 6.436 8.681 ( 22.514 -48.579 -0.418) 53.544 9.260 ( 32.229 -38.664 0.302) 50.336 9.413 ( -24.559 -25.660 -0.321) 35.521 9.900 ( -31.300 -35.504 0.277) 47.332 11.151 ( -3.365 -28.117 0.273) 28.319 11.391 ( -5.666 -14.744 0.224) 15.796 11.998 ( -1.320 -20.623 -0.882) 20.684 12.775 ( 0.551 10.669 1.631) 10.807 15.000 ( 1.050 12.969 -1.298) 13.076 15.428 ( 2.235 17.706 5.288) 18.613 15.951 ( -0.676 17.515 -3.649) 17.904 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 16.014 16.014 -1.085) 22.674 2.275 ( 14.302 14.302 1.125) 20.257 2.406 ( 1.452 1.452 -0.780) 2.197 2.442 ( 4.218 4.218 -1.587) 6.172 2.515 ( 3.528 3.528 2.127) 5.424 2.865 ( 3.788 3.788 -2.004) 5.720 2.932 ( 5.973 5.973 3.742) 9.238 3.305 ( 13.402 13.402 -0.567) 18.962 3.376 ( 2.258 2.258 -5.214) 6.115 4.844 ( -7.489 -7.489 1.749) 10.735 5.058 ( 13.321 13.321 0.289) 18.841 5.114 ( 12.339 12.339 -0.291) 17.453 7.561 ( -9.738 -9.738 0.177) 13.773 8.041 ( -4.979 -4.979 0.208) 7.044 8.237 ( -17.175 -17.175 -0.363) 24.292 9.903 ( -11.123 -11.123 0.726) 15.747 10.376 ( -24.522 -24.522 -0.098) 34.680 11.127 ( -27.483 -27.483 0.026) 38.867 11.682 ( -12.533 -12.533 0.366) 17.729 11.833 ( -16.590 -16.590 -2.165) 23.562 12.833 ( 5.074 5.074 3.048) 7.796 15.047 ( 6.836 6.836 -0.985) 9.718 15.444 ( 12.174 12.174 5.060) 17.944 16.146 ( 5.267 5.267 -5.194) 9.081 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 1.041 2.018 -0.367) 2.300 2.462 ( 3.079 7.122 -0.824) 7.802 2.530 ( 9.299 8.980 -0.868) 12.956 2.561 ( 7.449 8.245 -0.709) 11.134 2.648 ( 11.943 11.086 2.483) 16.484 2.957 ( 5.481 3.101 -2.025) 6.615 3.032 ( 3.843 7.267 2.973) 8.742 3.382 ( -1.085 6.527 -3.804) 7.632 3.509 ( 6.550 16.641 -0.361) 17.887 4.728 ( -3.781 -10.574 1.551) 11.336 5.208 ( 5.587 17.472 -0.087) 18.344 5.404 ( 12.673 5.314 0.140) 13.743 7.562 ( 9.408 -23.594 -0.922) 25.417 7.910 ( -14.948 -18.185 -0.136) 23.541 8.158 ( 16.288 -17.034 0.524) 23.574 9.600 ( -21.807 -8.360 0.673) 23.364 9.882 ( -26.680 -26.192 0.207) 37.388 10.681 ( -15.689 -34.625 0.275) 38.015 11.345 ( -18.915 -13.141 -0.472) 23.037 11.611 ( -6.950 -25.425 -1.074) 26.380 12.906 ( 2.483 5.779 2.397) 6.731 15.167 ( 5.123 9.682 -1.468) 11.052 15.628 ( 6.790 11.825 4.342) 14.310 16.204 ( 1.220 8.105 -3.824) 9.044 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 0.374 2.208 -0.236) 2.252 2.496 ( 0.825 5.883 0.113) 5.941 2.614 ( 1.563 0.500 -0.752) 1.805 2.678 ( 3.217 14.223 -0.932) 14.612 2.882 ( 8.781 14.342 0.834) 16.837 3.054 ( 2.985 2.836 -0.723) 4.181 3.067 ( -0.069 6.416 1.925) 6.699 3.353 ( -1.249 9.747 -2.793) 10.216 3.566 ( 0.391 19.727 -0.194) 19.732 4.694 ( -0.303 -12.926 1.326) 12.998 5.285 ( 2.107 16.593 -0.152) 16.727 5.574 ( 4.494 4.404 0.200) 6.295 7.696 ( -5.788 -20.193 0.025) 21.006 7.846 ( 14.390 -33.994 -1.963) 36.966 8.620 ( 27.986 -24.133 1.001) 36.968 9.123 ( -20.414 -5.051 0.481) 21.035 9.318 ( -29.671 -24.187 0.146) 38.281 10.513 ( -3.165 -36.208 0.919) 36.357 11.064 ( -7.986 -17.977 -0.437) 19.676 11.522 ( -2.269 -27.492 -1.030) 27.604 12.936 ( 0.726 6.010 2.037) 6.387 15.238 ( 1.882 10.961 -1.753) 11.259 15.715 ( 2.134 11.560 3.982) 12.412 16.213 ( 0.056 9.558 -3.123) 10.055 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 1.300 1.300 0.364) 1.874 2.561 ( 2.890 2.890 -0.609) 4.133 2.583 ( 2.487 2.487 0.007) 3.516 2.803 ( 10.905 10.905 0.763) 15.440 2.919 ( 13.987 13.987 0.857) 19.800 3.027 ( 4.089 4.089 -1.523) 5.980 3.162 ( 5.675 5.675 2.571) 8.428 3.474 ( 3.062 3.062 -3.377) 5.491 3.789 ( 10.812 10.812 -0.950) 15.320 4.536 ( -8.264 -8.264 1.012) 11.731 5.489 ( 8.394 8.394 0.323) 11.875 5.511 ( 7.684 7.684 0.097) 10.867 7.289 ( -4.161 -4.161 -2.123) 6.256 7.557 ( -16.117 -16.117 0.218) 22.794 8.059 ( 6.767 6.767 0.969) 9.618 9.406 ( -23.245 -23.245 0.217) 32.874 9.456 ( -10.685 -10.685 1.973) 15.239 10.037 ( -26.507 -26.507 0.383) 37.488 11.078 ( -19.700 -19.700 -1.353) 27.892 11.126 ( -16.000 -16.000 -0.437) 22.632 12.987 ( 2.732 2.732 2.334) 4.513 15.329 ( 6.576 6.576 -1.928) 9.498 15.805 ( 6.426 6.426 3.420) 9.710 16.308 ( 3.100 3.100 -3.040) 5.335 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 0.459 1.424 0.708) 1.655 2.592 ( 0.772 3.878 0.577) 3.996 2.627 ( 1.290 0.994 -0.117) 1.633 2.941 ( 3.197 11.631 0.159) 12.063 3.093 ( 2.890 2.150 -0.474) 3.633 3.154 ( 7.508 10.686 2.099) 13.227 3.234 ( 1.178 10.982 1.244) 11.115 3.510 ( 0.832 6.201 -3.124) 6.993 3.907 ( 1.806 14.384 -1.222) 14.549 4.435 ( -1.994 -13.112 0.222) 13.264 5.561 ( 1.705 11.122 0.266) 11.255 5.657 ( 4.069 3.712 0.274) 5.515 7.274 ( -3.197 -18.570 0.336) 18.846 7.393 ( 2.204 -13.676 -3.171) 14.210 8.362 ( 20.769 -2.367 1.463) 20.955 8.945 ( -23.143 -14.317 -0.118) 27.214 9.119 ( -15.997 2.312 1.947) 16.280 9.782 ( -3.255 -36.511 1.639) 36.693 10.720 ( -10.770 -16.089 -0.862) 19.380 10.958 ( -4.347 -28.522 -0.976) 28.868 13.020 ( 0.775 2.790 2.260) 3.673 15.418 ( 2.317 7.184 -2.213) 7.866 15.886 ( 1.993 6.194 2.934) 7.138 16.342 ( 0.701 4.137 -2.613) 4.943 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 0.499 0.499 1.262) 1.446 2.643 ( 1.174 1.174 0.704) 1.803 2.647 ( 0.820 0.820 0.847) 1.436 3.100 ( 3.899 3.899 0.724) 5.562 3.125 ( 1.303 1.303 0.323) 1.870 3.277 ( 2.917 2.917 3.270) 5.265 3.458 ( 8.420 8.420 0.759) 11.932 3.593 ( 2.178 2.178 -3.247) 4.476 4.101 ( 4.442 4.442 -1.997) 6.591 4.220 ( -6.683 -6.683 -1.241) 9.532 5.708 ( 2.802 2.802 0.356) 3.978 5.711 ( 2.542 2.542 0.348) 3.612 7.012 ( -7.291 -7.291 1.067) 10.366 7.291 ( 0.445 0.445 -5.205) 5.243 8.464 ( 9.607 9.607 1.751) 13.699 8.721 ( -9.416 -9.416 -0.468) 13.324 9.142 ( -4.529 -4.529 2.987) 7.067 9.223 ( -12.476 -12.476 2.507) 17.820 10.475 ( -8.968 -8.968 -0.993) 12.721 10.514 ( -12.082 -12.082 -0.877) 17.109 13.053 ( 0.778 0.778 2.344) 2.589 15.513 ( 2.489 2.489 -2.495) 4.314 15.964 ( 1.909 1.909 2.365) 3.589 16.390 ( 1.071 1.071 -2.324) 2.774 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 6.795) 6.795 0.600 ( 0.000 0.000 6.795) 6.795 1.140 ( -0.000 0.000 13.918) 13.918 1.549 ( -0.000 0.000 -3.545) 3.545 1.549 ( 0.000 0.000 -3.545) 3.545 1.978 ( 0.000 0.000 0.600) 0.600 1.978 ( 0.000 0.000 0.600) 0.600 2.694 ( -0.000 0.000 -9.967) 9.967 3.251 ( 0.000 0.000 0.116) 0.116 3.251 ( 0.000 0.000 0.116) 0.116 3.784 ( 0.000 0.000 2.994) 2.994 5.984 ( -0.000 0.000 0.076) 0.076 8.462 ( -0.000 -0.000 0.683) 0.683 8.462 ( 0.000 0.000 0.683) 0.683 8.816 ( 0.000 0.000 -0.817) 0.817 8.816 ( -0.000 -0.000 -0.817) 0.817 9.418 ( 0.000 0.000 0.319) 0.319 12.203 ( -0.000 -0.000 -0.170) 0.170 13.113 ( 0.000 0.000 0.295) 0.295 13.113 ( 0.000 0.000 0.295) 0.295 13.370 ( 0.000 0.000 -0.189) 0.189 13.370 ( 0.000 0.000 -0.189) 0.189 15.384 ( 0.000 0.000 2.244) 2.244 15.509 ( -0.000 -0.000 -0.722) 0.722 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 18.484 0.000 4.770) 19.089 0.872 ( 5.546 0.000 12.617) 13.782 1.047 ( 13.877 0.000 -2.028) 14.024 1.589 ( 3.900 0.000 -3.290) 5.103 1.769 ( 16.969 0.000 -1.107) 17.005 1.987 ( 0.920 0.000 0.564) 1.079 2.176 ( 15.285 0.000 4.543) 15.946 2.543 ( -8.821 0.000 -8.235) 12.068 3.245 ( -0.654 0.000 0.097) 0.661 3.374 ( 5.594 0.000 -0.142) 5.596 3.678 ( -0.158 0.000 1.867) 1.874 5.879 ( -9.634 0.000 0.691) 9.659 8.581 ( 11.932 0.000 0.655) 11.950 8.930 ( 11.422 0.000 -0.767) 11.448 8.985 ( 13.725 0.000 0.354) 13.730 9.414 ( 1.070 0.000 0.241) 1.097 9.536 ( 81.001 0.000 -12.287) 81.928 12.159 ( -4.126 0.000 -0.353) 4.141 13.085 ( -2.795 0.000 0.244) 2.806 13.263 ( 5.027 0.000 5.809) 7.683 13.334 ( -3.718 0.000 -0.148) 3.721 13.357 ( 7.048 0.000 -3.301) 7.783 15.062 ( -27.045 0.000 -0.421) 27.048 15.442 ( -6.466 0.000 -0.297) 6.473 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 7.284 0.000 5.073) 8.876 1.206 ( 19.470 0.000 2.834) 19.675 1.579 ( 28.244 0.000 -2.667) 28.369 1.689 ( 5.923 0.000 -2.657) 6.492 2.012 ( 1.522 0.000 0.463) 1.591 2.120 ( 17.023 0.000 -1.615) 17.099 2.348 ( 1.097 0.000 2.844) 3.048 2.581 ( 13.430 0.000 -1.749) 13.544 3.226 ( -1.225 0.000 0.049) 1.226 3.346 ( -3.382 0.000 1.216) 3.594 3.944 ( 21.645 0.000 -1.622) 21.706 5.653 ( -12.463 0.000 1.034) 12.506 8.914 ( 21.575 0.000 0.576) 21.583 9.091 ( -5.751 0.000 2.168) 6.146 9.251 ( 20.906 0.000 -0.624) 20.915 9.613 ( 19.599 0.000 0.257) 19.600 10.864 ( 49.782 0.000 -10.201) 50.817 12.063 ( -4.978 0.000 -0.717) 5.029 13.003 ( -5.551 0.000 0.106) 5.552 13.038 ( -20.820 0.000 6.903) 21.935 13.224 ( -7.512 0.000 -0.041) 7.512 13.769 ( 23.787 0.000 4.883) 24.283 14.618 ( -13.187 0.000 -11.370) 17.411 15.264 ( -11.414 0.000 -0.422) 11.422 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 18.013 0.000 2.030) 18.127 1.550 ( 15.368 0.000 1.739) 15.466 1.808 ( 5.961 0.000 -1.866) 6.246 2.039 ( 17.414 0.000 -3.330) 17.729 2.044 ( 1.639 0.000 0.311) 1.668 2.361 ( 5.881 0.000 0.758) 5.930 2.392 ( 4.988 0.000 -2.036) 5.387 2.890 ( 16.352 0.000 3.268) 16.676 3.198 ( -1.602 0.000 -0.006) 1.602 3.350 ( 5.096 0.000 -0.507) 5.121 4.408 ( 24.422 0.000 -1.523) 24.470 5.424 ( -10.075 0.000 1.026) 10.127 8.848 ( -17.742 0.000 2.268) 17.886 9.399 ( 27.162 0.000 0.458) 27.166 9.727 ( 27.172 0.000 -0.408) 27.175 10.024 ( 20.349 0.000 0.593) 20.358 11.528 ( 19.757 0.000 -3.446) 20.056 12.007 ( 0.939 0.000 -0.761) 1.208 12.556 ( -25.349 0.000 4.081) 25.676 12.869 ( -8.190 0.000 -0.077) 8.190 13.039 ( -11.436 0.000 0.084) 11.436 14.145 ( 13.918 0.000 12.887) 18.967 14.555 ( 3.471 0.000 -17.538) 17.879 15.013 ( -13.638 0.000 -0.660) 13.654 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 21.237 0.000 1.481) 21.289 1.804 ( 10.579 0.000 0.994) 10.626 1.915 ( 4.835 0.000 -1.037) 4.945 2.073 ( 1.295 0.000 0.118) 1.300 2.256 ( 5.896 0.000 -2.112) 6.263 2.430 ( 2.385 0.000 -1.441) 2.787 2.467 ( 1.914 0.000 -0.237) 1.929 3.157 ( 9.626 0.000 4.423) 10.594 3.166 ( -1.653 0.000 -0.047) 1.654 3.549 ( 13.766 0.000 -3.301) 14.157 4.864 ( 21.459 0.000 -1.004) 21.482 5.287 ( -3.413 0.000 0.995) 3.556 8.431 ( -23.738 0.000 0.803) 23.752 9.946 ( 27.835 0.000 0.337) 27.837 10.291 ( 29.877 0.000 -0.150) 29.877 10.382 ( 16.059 0.000 0.264) 16.061 11.703 ( 2.067 0.000 -0.372) 2.101 12.052 ( -10.480 0.000 6.093) 12.123 12.197 ( 0.796 0.000 -5.888) 5.942 12.685 ( -10.399 0.000 -0.247) 10.402 12.776 ( -15.446 0.000 0.153) 15.447 14.346 ( 7.070 0.000 11.459) 13.464 14.629 ( 2.601 0.000 -12.448) 12.717 14.757 ( -11.724 0.000 -0.452) 11.733 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 19.330 0.000 1.850) 19.418 1.967 ( 6.204 0.000 0.342) 6.213 1.994 ( 3.192 0.000 -0.186) 3.197 2.092 ( 0.615 0.000 -0.093) 0.622 2.319 ( 1.473 0.000 -0.763) 1.659 2.451 ( -0.048 0.000 0.380) 0.383 2.494 ( 1.003 0.000 -2.633) 2.817 3.136 ( -1.273 0.000 -0.064) 1.275 3.247 ( 0.020 0.000 4.135) 4.135 3.816 ( 12.064 0.000 -5.238) 13.152 5.222 ( 14.497 0.000 -0.434) 14.504 5.288 ( 2.707 0.000 1.293) 3.000 7.977 ( -20.956 0.000 -1.742) 21.029 10.453 ( 22.937 0.000 0.262) 22.939 10.650 ( 11.148 0.000 0.058) 11.148 10.875 ( 29.240 0.000 0.129) 29.240 11.725 ( 1.121 0.000 0.642) 1.292 11.775 ( -12.115 0.000 0.636) 12.131 12.322 ( 5.637 0.000 -1.441) 5.819 12.434 ( -19.075 0.000 0.327) 19.078 12.474 ( -10.993 0.000 -0.598) 11.009 14.412 ( -0.065 0.000 5.435) 5.436 14.575 ( -6.881 0.000 0.372) 6.891 14.668 ( 2.100 0.000 -4.870) 5.303 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 1.177 0.000 0.615) 1.328 2.051 ( 2.291 0.000 -0.489) 2.342 2.096 ( -0.137 0.000 -0.061) 0.150 2.261 ( 9.927 0.000 2.769) 10.306 2.334 ( 0.226 0.000 -0.544) 0.589 2.445 ( -0.265 0.000 1.693) 1.714 2.498 ( -0.598 0.000 -3.831) 3.877 3.119 ( -0.484 0.000 -0.064) 0.488 3.206 ( -2.448 0.000 2.818) 3.732 3.984 ( 4.538 0.000 -5.860) 7.411 5.343 ( 2.068 0.000 1.902) 2.810 5.420 ( 5.150 0.000 -0.332) 5.161 7.675 ( -8.468 0.000 -3.674) 9.230 10.791 ( 9.929 0.000 0.263) 9.932 10.807 ( 4.412 0.000 0.266) 4.420 11.403 ( 22.491 0.000 0.503) 22.496 11.608 ( -4.586 0.000 -1.234) 4.749 11.747 ( 0.818 0.000 1.334) 1.565 12.042 ( -18.925 0.000 0.014) 18.925 12.299 ( -5.615 0.000 -0.645) 5.652 12.390 ( 1.506 0.000 -0.304) 1.536 14.404 ( 0.610 0.000 1.710) 1.816 14.466 ( -4.253 0.000 0.146) 4.256 14.707 ( 1.290 0.000 0.055) 1.292 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 9.144 9.144 4.852) 13.811 0.855 ( -2.794 -2.794 7.742) 8.692 1.351 ( 24.069 24.069 -0.863) 34.049 1.690 ( 6.669 6.669 -3.576) 10.086 1.861 ( 10.388 10.388 -0.908) 14.718 2.033 ( 3.076 3.076 0.628) 4.396 2.277 ( 7.954 7.954 6.622) 13.053 2.486 ( -1.902 -1.902 -8.546) 8.959 3.258 ( -4.176 -4.176 0.327) 5.914 3.434 ( 8.902 8.902 0.169) 12.590 3.687 ( 3.808 3.808 0.382) 5.399 5.802 ( -7.486 -7.486 0.884) 10.624 8.481 ( 0.710 0.710 0.901) 1.349 8.737 ( -4.196 -4.196 -0.252) 5.940 9.382 ( -2.151 -2.151 0.303) 3.057 9.389 ( 23.525 23.525 0.521) 33.273 10.294 ( 54.799 54.799 -12.756) 78.541 12.104 ( -5.233 -5.233 -0.523) 7.420 12.979 ( -6.626 -6.626 0.218) 9.373 13.234 ( -6.983 -6.983 -0.005) 9.876 13.283 ( -5.160 -5.160 6.067) 9.489 13.598 ( 21.892 21.892 0.677) 30.968 14.872 ( -15.110 -15.110 -5.721) 22.122 15.386 ( -5.621 -5.621 -0.375) 7.958 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 9.600 3.228 3.662) 10.770 1.125 ( 19.629 -1.713 2.854) 19.909 1.802 ( 6.229 10.178 -2.607) 12.214 1.826 ( 21.750 18.301 -0.743) 28.435 2.089 ( 3.424 6.780 0.526) 7.614 2.138 ( 14.731 2.378 -1.837) 15.035 2.338 ( 0.742 -0.702 0.360) 1.083 2.619 ( 12.617 4.205 -0.212) 13.301 3.147 ( -5.574 -5.188 0.462) 7.629 3.542 ( 2.563 16.373 0.302) 16.575 3.951 ( 21.254 0.924 -1.277) 21.312 5.611 ( -11.213 -4.297 1.090) 12.057 8.672 ( 17.177 -16.655 0.731) 23.937 8.765 ( 5.034 -19.383 0.775) 20.041 9.298 ( -4.302 -1.518 0.246) 4.568 9.866 ( 23.092 18.495 1.030) 29.603 11.213 ( 35.922 27.272 -7.765) 45.765 11.981 ( -6.464 -7.986 -0.860) 10.310 12.846 ( -7.249 -11.493 0.274) 13.591 12.987 ( -19.180 -5.365 4.643) 20.450 13.121 ( -9.576 -10.104 2.612) 14.164 14.057 ( 21.394 22.359 11.476) 33.005 14.674 ( -2.059 6.671 -18.456) 19.732 15.230 ( -9.943 -3.196 -1.044) 10.496 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 18.184 4.559 1.608) 18.816 1.501 ( 17.706 -2.259 1.522) 17.915 1.911 ( 5.447 8.639 -1.989) 10.405 2.126 ( 4.660 10.044 2.232) 11.295 2.194 ( 9.450 10.362 -3.041) 14.350 2.355 ( 6.739 -0.188 1.370) 6.879 2.412 ( 6.693 2.924 -3.772) 8.220 2.888 ( 14.008 -0.081 3.262) 14.383 3.071 ( -1.620 -6.259 -1.036) 6.547 3.612 ( 5.641 19.506 -0.255) 20.307 4.412 ( 24.421 0.623 -1.183) 24.457 5.396 ( -9.845 -2.886 1.056) 10.314 8.760 ( -9.786 -10.818 2.184) 14.750 9.099 ( 25.341 -25.584 0.378) 36.012 9.339 ( 11.685 -22.447 -0.385) 25.309 10.271 ( 18.089 10.792 0.732) 21.077 11.664 ( 7.760 7.833 -2.270) 11.257 11.929 ( 5.386 -4.965 -1.556) 7.489 12.563 ( -21.497 0.249 3.295) 21.749 12.690 ( -8.902 -14.002 0.003) 16.592 12.912 ( -11.857 -11.297 1.036) 16.410 14.373 ( 11.928 17.792 15.332) 26.342 14.759 ( 7.098 17.707 -17.317) 25.764 15.014 ( -11.423 1.611 -3.107) 11.947 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 20.723 4.021 1.205) 21.144 1.798 ( 12.441 0.390 0.635) 12.463 2.012 ( 4.847 7.381 -1.161) 8.907 2.178 ( 1.731 11.829 1.160) 12.011 2.300 ( 2.462 2.363 -1.357) 3.673 2.472 ( 4.052 1.584 0.100) 4.352 2.501 ( 2.761 6.936 -2.564) 7.893 3.048 ( 1.549 -6.810 0.826) 7.032 3.150 ( 8.303 -1.745 1.509) 8.618 3.778 ( 10.805 18.974 -1.818) 21.911 4.869 ( 21.468 0.592 -0.802) 21.492 5.257 ( -3.753 -3.032 1.002) 4.928 8.428 ( -21.319 -0.779 0.866) 21.351 9.628 ( 27.917 -29.204 0.167) 40.401 9.689 ( 21.334 -38.678 0.131) 44.172 10.578 ( 13.425 0.006 -0.058) 13.425 11.656 ( -2.755 -8.584 -0.416) 9.024 12.077 ( 1.955 -0.248 2.204) 2.956 12.203 ( -13.357 2.564 -2.248) 13.786 12.517 ( -7.509 -12.182 -0.199) 14.312 12.659 ( -13.789 -9.104 0.741) 16.539 14.569 ( 8.157 18.104 12.001) 23.202 14.769 ( -8.383 1.894 0.102) 8.595 14.892 ( 1.346 23.488 -13.496) 27.123 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 14.968 2.616 1.440) 15.263 1.990 ( 8.214 2.479 -0.352) 8.588 2.108 ( 6.074 6.965 -0.015) 9.242 2.199 ( 0.451 12.980 0.652) 13.004 2.329 ( 0.862 0.657 -1.012) 1.483 2.498 ( -0.122 2.940 0.698) 3.024 2.554 ( 2.114 7.598 -2.689) 8.333 3.065 ( 0.494 -5.101 -0.512) 5.151 3.232 ( -0.075 -1.750 2.783) 3.289 3.994 ( 10.130 16.137 -3.501) 19.372 5.226 ( 13.947 0.378 -0.154) 13.953 5.250 ( 2.866 -3.652 1.051) 4.760 8.009 ( -19.623 3.003 -1.545) 19.911 10.110 ( 20.393 -41.323 0.405) 46.083 10.161 ( 25.631 -27.917 0.139) 37.898 10.795 ( 8.547 -15.582 -0.453) 17.778 11.620 ( -0.843 -15.967 0.171) 15.990 11.913 ( -10.267 5.673 0.759) 11.755 12.031 ( -11.507 -17.619 -0.821) 21.059 12.391 ( -12.839 0.079 0.555) 12.851 12.456 ( 0.396 -3.790 -0.593) 3.856 14.596 ( -5.173 7.531 0.907) 9.182 14.712 ( 3.014 18.853 8.351) 20.839 14.908 ( 0.325 22.802 -8.511) 24.341 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 2.212 3.052 -0.449) 3.795 2.114 ( 1.996 3.179 0.001) 3.754 2.200 ( -0.185 14.092 0.310) 14.097 2.299 ( 6.595 3.046 3.023) 7.868 2.353 ( 3.276 2.352 -2.336) 4.661 2.484 ( -1.331 3.584 1.667) 4.171 2.577 ( 0.357 8.152 -2.591) 8.562 3.071 ( 0.197 -3.703 -0.953) 3.829 3.188 ( -2.605 -1.729 2.376) 3.927 4.138 ( 3.958 14.388 -4.234) 15.511 5.300 ( 1.916 -4.388 1.786) 5.111 5.424 ( 5.169 0.560 -0.269) 5.206 7.726 ( -7.975 4.875 -3.352) 9.930 10.427 ( 9.995 -32.894 0.220) 34.379 10.570 ( 13.315 -21.348 0.235) 25.161 10.902 ( 2.329 -38.310 -0.069) 38.381 11.620 ( 0.697 -34.161 -0.028) 34.169 11.763 ( -4.422 -0.113 -0.313) 4.434 11.791 ( -9.696 -13.358 0.380) 16.510 12.197 ( -5.747 15.749 0.204) 16.766 12.470 ( 0.485 -3.021 -0.287) 3.074 14.528 ( -1.616 7.812 -0.616) 8.002 14.735 ( -0.116 24.893 6.450) 25.715 14.920 ( 0.701 20.317 -4.194) 20.758 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 11.771 11.771 1.841) 16.749 1.232 ( 12.021 12.021 2.933) 17.251 1.989 ( 7.204 7.204 -2.581) 10.510 2.163 ( 12.946 12.946 2.399) 18.465 2.218 ( 7.027 7.027 -1.216) 10.011 2.264 ( 9.432 9.432 -0.255) 13.342 2.356 ( 4.789 4.789 -2.193) 7.118 2.740 ( 7.486 7.486 0.460) 10.597 3.047 ( -4.615 -4.615 -0.908) 6.589 3.899 ( 14.134 14.134 0.204) 19.990 4.025 ( 11.888 11.888 -0.876) 16.834 5.486 ( -8.185 -8.185 1.167) 11.634 8.476 ( -8.876 -8.876 0.849) 12.581 8.476 ( -1.951 -1.951 0.911) 2.906 9.214 ( -6.889 -6.889 0.028) 9.743 10.180 ( 12.525 12.525 1.776) 17.802 11.707 ( 20.797 20.797 -4.616) 29.772 11.780 ( -11.397 -11.397 -0.992) 16.149 12.625 ( -10.890 -10.890 0.277) 15.404 12.820 ( -14.252 -14.252 0.288) 20.157 12.883 ( -10.186 -10.186 6.088) 15.638 14.448 ( 16.209 16.209 17.291) 28.713 14.879 ( 10.751 10.751 -17.119) 22.896 15.169 ( -0.987 -0.987 -7.305) 7.438 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 17.525 11.294 0.944) 20.871 1.535 ( 17.282 6.387 1.798) 18.512 2.085 ( 3.744 8.524 -1.632) 9.452 2.294 ( 2.129 1.767 -0.993) 2.940 2.360 ( 8.014 2.748 0.398) 8.482 2.420 ( 6.554 15.169 2.357) 16.692 2.561 ( 10.620 10.477 -2.758) 15.171 2.881 ( 5.973 -1.000 4.144) 7.339 3.004 ( 1.813 0.022 -5.368) 5.666 4.044 ( 6.738 23.773 -0.119) 24.710 4.443 ( 24.140 2.916 -0.490) 24.320 5.311 ( -8.951 -5.791 1.112) 10.719 8.401 ( 0.037 -22.198 1.503) 22.249 8.598 ( 13.229 -22.057 0.516) 25.725 9.038 ( -9.966 -10.332 -0.339) 14.359 10.355 ( 5.765 -1.297 1.279) 6.046 11.545 ( -11.726 -15.521 -0.910) 19.474 12.016 ( 9.811 8.701 -2.649) 13.379 12.419 ( -9.846 -13.205 0.325) 16.475 12.478 ( -18.763 -12.966 0.627) 22.815 12.726 ( -6.701 -3.120 3.295) 8.093 14.724 ( 12.708 17.404 11.824) 24.581 14.916 ( -4.461 -0.373 -0.162) 4.480 15.280 ( 8.673 21.058 -15.525) 27.563 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 19.369 9.717 0.646) 21.679 1.855 ( 14.427 5.949 0.584) 15.616 2.157 ( 3.816 7.534 -0.888) 8.492 2.326 ( 1.225 0.969 -0.988) 1.848 2.490 ( 5.400 4.520 0.116) 7.043 2.510 ( 2.580 15.842 2.599) 16.259 2.688 ( 3.489 9.283 -2.583) 10.248 2.961 ( 2.891 -0.990 0.285) 3.069 3.118 ( 6.946 -0.864 -1.130) 7.091 4.203 ( 9.109 23.392 -0.813) 25.116 4.896 ( 21.269 2.376 -0.363) 21.405 5.170 ( -4.653 -5.775 1.020) 7.486 8.346 ( -9.483 -10.667 1.225) 14.326 8.944 ( 8.540 -33.367 0.085) 34.442 8.962 ( 19.100 -34.667 -0.492) 39.584 10.418 ( 0.485 -13.674 0.084) 13.683 11.324 ( -11.135 -22.734 -0.567) 25.321 12.031 ( -8.828 -5.057 -0.513) 10.187 12.104 ( -18.639 -15.861 0.162) 24.475 12.309 ( -0.538 -9.377 -0.584) 9.411 12.620 ( -4.124 6.556 2.046) 8.011 14.814 ( -4.462 3.949 0.625) 5.991 14.954 ( 10.154 19.112 8.181) 23.136 15.397 ( 3.066 24.682 -9.998) 26.806 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 12.638 7.538 0.564) 14.726 2.081 ( 9.360 7.024 -0.664) 11.721 2.248 ( 6.545 7.617 0.420) 10.052 2.345 ( 0.946 1.273 -1.239) 2.013 2.530 ( 0.196 11.391 0.882) 11.427 2.576 ( 3.084 12.088 0.742) 12.497 2.746 ( 2.795 9.956 -1.830) 10.501 3.000 ( 1.112 -0.333 -1.341) 1.773 3.194 ( 0.273 -1.251 1.149) 1.720 4.377 ( 7.977 21.711 -1.579) 23.184 5.139 ( 1.025 -7.282 1.203) 7.452 5.251 ( 14.482 1.969 -0.232) 14.617 8.070 ( -15.210 2.243 -0.984) 15.406 9.213 ( 19.578 -47.912 0.255) 51.758 9.463 ( 28.055 -40.442 -0.036) 49.221 10.350 ( -8.261 -26.535 -0.494) 27.796 11.078 ( -15.083 -33.085 -0.270) 36.362 11.770 ( -13.777 -17.571 0.344) 22.331 11.807 ( -11.868 -9.428 -0.025) 15.157 12.315 ( 0.015 -10.669 -0.546) 10.683 12.561 ( -2.044 13.326 1.173) 13.532 14.749 ( -2.068 9.069 -0.308) 9.307 15.118 ( 6.313 20.362 7.800) 22.700 15.418 ( -0.287 25.759 -7.182) 26.743 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 2.479 7.722 -0.877) 8.158 2.201 ( 1.987 6.000 -0.365) 6.331 2.343 ( 0.605 1.842 0.438) 1.988 2.441 ( 6.674 6.659 -1.320) 9.520 2.543 ( 2.271 12.249 1.329) 12.528 2.603 ( -0.783 14.402 0.949) 14.454 2.789 ( 1.240 12.419 -1.393) 12.558 3.013 ( 0.404 -1.640 -1.763) 2.441 3.154 ( -2.716 -0.953 1.552) 3.270 4.490 ( 3.146 20.415 -1.966) 20.750 5.174 ( 1.499 -8.388 1.477) 8.648 5.446 ( 5.133 1.771 -0.127) 5.432 7.843 ( -6.524 6.185 -2.449) 9.318 9.644 ( 23.012 -46.394 0.201) 51.788 10.009 ( 24.647 -34.885 0.093) 42.713 10.079 ( -18.757 -41.408 -0.219) 45.459 10.716 ( -19.809 -46.863 -0.140) 50.878 11.588 ( -4.558 -16.258 -0.184) 16.886 11.642 ( -4.278 -9.412 0.597) 10.356 12.310 ( -0.288 -12.755 -0.388) 12.764 12.536 ( -0.614 16.476 0.648) 16.500 14.727 ( -0.412 11.983 -0.646) 12.007 15.198 ( 1.925 21.277 7.975) 22.804 15.408 ( -0.371 25.945 -6.357) 26.715 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 15.910 15.910 0.435) 22.504 1.743 ( 13.956 13.956 1.624) 19.803 2.223 ( 5.115 5.115 -1.469) 7.381 2.321 ( 1.501 1.501 -1.007) 2.349 2.410 ( 3.994 3.994 0.591) 5.679 2.717 ( 5.446 5.446 1.484) 7.843 2.743 ( 13.956 13.956 -0.765) 19.752 2.873 ( 2.177 2.177 6.477) 7.171 3.060 ( 4.445 4.445 -9.546) 11.430 4.489 ( 15.433 15.433 0.165) 21.826 4.561 ( 14.661 14.661 -0.321) 20.736 5.176 ( -7.636 -7.636 1.108) 10.856 8.041 ( -12.480 -12.480 1.103) 17.683 8.309 ( -6.681 -6.681 0.351) 9.455 8.824 ( -12.932 -12.932 -0.362) 18.293 10.274 ( -5.787 -5.787 1.028) 8.248 11.207 ( -17.969 -17.969 -0.703) 25.422 12.112 ( -21.892 -21.892 0.295) 30.962 12.121 ( 0.613 0.613 -2.379) 2.532 12.168 ( -12.001 -12.001 0.443) 16.978 12.739 ( 2.081 2.081 2.941) 4.161 14.899 ( -0.331 -0.331 0.593) 0.756 15.045 ( 14.952 14.952 7.818) 22.545 15.625 ( 13.128 13.128 -10.578) 21.368 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 17.334 13.925 0.065) 22.235 2.035 ( 14.564 12.146 0.853) 18.983 2.300 ( 3.599 6.601 -0.975) 7.581 2.352 ( 1.579 1.750 -0.835) 2.501 2.508 ( 5.200 0.982 0.745) 5.345 2.778 ( 2.904 2.442 -0.521) 3.830 2.880 ( 3.102 14.581 3.937) 15.418 3.039 ( 8.692 8.629 0.546) 12.261 3.146 ( 4.671 4.084 -6.228) 8.791 4.663 ( 7.983 22.942 -0.223) 24.292 4.969 ( 20.349 5.171 -0.038) 20.996 5.036 ( -5.812 -7.678 1.000) 9.682 7.942 ( 2.069 -25.295 0.866) 25.395 8.345 ( 10.176 -24.821 0.142) 26.826 8.531 ( -15.776 -14.479 -0.596) 21.421 10.138 ( -8.904 -13.099 0.250) 15.840 10.850 ( -18.795 -24.618 -0.344) 30.975 11.670 ( -21.921 -26.110 0.256) 34.093 11.890 ( -14.985 -9.107 -0.147) 17.536 12.100 ( -3.400 -13.259 -1.120) 13.734 12.777 ( 1.575 7.535 2.112) 7.982 14.909 ( 1.335 5.746 -0.049) 5.899 15.303 ( 11.120 15.881 6.099) 20.324 15.797 ( 5.027 15.721 -6.948) 17.908 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 9.842 10.515 -0.530) 14.412 2.270 ( 8.895 12.298 -0.295) 15.181 2.374 ( 1.398 3.008 -0.060) 3.317 2.407 ( 7.998 6.896 -0.632) 10.579 2.598 ( 4.047 2.306 0.954) 4.755 2.862 ( 5.538 3.043 -1.094) 6.413 2.930 ( 2.039 13.984 2.811) 14.409 3.105 ( -0.125 10.218 -3.221) 10.715 3.235 ( 2.329 7.505 -0.275) 7.863 4.809 ( 6.448 21.564 -0.363) 22.510 4.969 ( -0.899 -9.718 0.886) 9.800 5.310 ( 13.907 4.124 -0.004) 14.505 8.022 ( -1.218 -11.506 -0.145) 11.571 8.338 ( 4.157 -36.562 -0.333) 36.799 8.694 ( 24.570 -35.393 0.054) 43.085 9.870 ( -19.533 -20.015 -0.261) 27.968 10.444 ( -23.597 -30.808 -0.014) 38.806 11.313 ( -13.307 -28.285 0.226) 31.259 11.595 ( -13.949 -12.352 -0.040) 18.632 12.027 ( -3.439 -18.770 -0.640) 19.093 12.800 ( 0.744 10.183 1.402) 10.306 14.944 ( 1.910 10.348 -0.556) 10.537 15.476 ( 6.595 15.845 5.471) 18.014 15.848 ( 0.835 17.622 -5.069) 18.356 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 1.668 7.894 -0.489) 8.083 2.379 ( 2.551 12.222 -0.974) 12.523 2.388 ( 0.361 3.177 -0.419) 3.224 2.558 ( 3.650 4.247 -0.814) 5.659 2.692 ( 5.173 8.281 1.739) 9.918 2.953 ( 0.991 12.724 1.864) 12.898 2.976 ( 4.536 3.465 -1.614) 5.931 3.074 ( -2.569 10.861 -2.132) 11.363 3.225 ( -1.984 11.415 0.478) 11.596 4.898 ( 2.412 19.303 0.020) 19.453 4.979 ( 0.905 -10.174 0.494) 10.227 5.498 ( 4.920 3.508 0.026) 6.043 7.905 ( -4.836 -2.122 -1.151) 5.405 8.672 ( 21.660 -49.835 -0.273) 54.340 9.266 ( 32.462 -38.074 0.208) 50.035 9.406 ( -23.990 -25.338 -0.219) 34.893 9.905 ( -31.156 -35.401 0.176) 47.159 11.156 ( -3.411 -27.448 0.186) 27.659 11.396 ( -5.475 -15.499 0.145) 16.439 11.979 ( -1.295 -20.878 -0.558) 20.925 12.808 ( 0.199 11.202 1.017) 11.249 14.973 ( 0.870 12.559 -0.814) 12.615 15.561 ( 2.135 15.686 5.407) 16.728 15.851 ( -0.108 18.604 -4.405) 19.119 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 14.810 14.810 -0.485) 20.950 2.304 ( 14.132 14.132 1.137) 20.018 2.391 ( 2.058 2.058 -0.462) 2.947 2.404 ( 4.335 4.335 -1.420) 6.294 2.557 ( 4.463 4.463 1.327) 6.449 2.821 ( 3.084 3.084 -1.471) 4.602 3.044 ( 4.719 4.719 5.904) 8.910 3.235 ( 4.174 4.174 -6.750) 8.967 3.293 ( 13.557 13.557 -0.355) 19.175 4.880 ( -7.653 -7.653 1.081) 10.877 5.064 ( 13.360 13.360 0.178) 18.895 5.108 ( 12.550 12.550 -0.228) 17.750 7.564 ( -10.915 -10.915 0.105) 15.436 8.046 ( -4.769 -4.769 0.154) 6.746 8.229 ( -16.850 -16.850 -0.247) 23.831 9.918 ( -10.835 -10.835 0.459) 15.331 10.374 ( -24.101 -24.101 -0.060) 34.084 11.128 ( -27.666 -27.666 0.017) 39.126 11.689 ( -12.911 -12.911 0.225) 18.261 11.791 ( -15.881 -15.881 -1.246) 22.493 12.894 ( 4.386 4.386 1.787) 6.455 15.029 ( 6.184 6.184 -0.488) 8.759 15.566 ( 10.949 10.949 4.641) 16.165 16.018 ( 7.391 7.391 -4.850) 11.523 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 1.474 2.863 -0.058) 3.221 2.443 ( 4.027 7.895 -0.691) 8.890 2.515 ( 7.613 4.290 -0.427) 8.749 2.550 ( 8.840 14.361 -0.222) 16.865 2.697 ( 10.379 9.645 1.515) 14.249 2.913 ( 6.116 3.023 -1.488) 6.983 3.115 ( 2.490 7.085 4.011) 8.514 3.281 ( 0.840 6.973 -4.520) 8.353 3.501 ( 6.759 16.001 -0.256) 17.372 4.759 ( -4.054 -11.011 0.935) 11.771 5.206 ( 5.447 18.110 -0.069) 18.912 5.407 ( 12.825 5.369 0.093) 13.904 7.544 ( 8.333 -25.055 -0.553) 26.410 7.907 ( -14.754 -17.362 -0.083) 22.784 8.168 ( 16.644 -16.594 0.305) 23.505 9.614 ( -22.224 -6.878 0.416) 23.268 9.887 ( -26.483 -26.075 0.129) 37.165 10.687 ( -14.956 -34.698 0.186) 37.784 11.335 ( -19.078 -13.725 -0.322) 23.504 11.590 ( -6.687 -25.232 -0.620) 26.110 12.954 ( 1.991 5.791 1.475) 6.299 15.138 ( 4.628 9.131 -0.882) 10.275 15.732 ( 6.148 10.340 3.888) 12.642 16.109 ( 2.448 9.416 -3.619) 10.380 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 0.479 3.030 0.111) 3.070 2.493 ( 1.341 6.913 -0.222) 7.045 2.599 ( 1.752 0.887 -0.463) 2.017 2.660 ( 2.587 15.368 -0.509) 15.592 2.902 ( 7.662 13.025 0.735) 15.129 3.023 ( 3.800 2.912 -1.097) 4.912 3.135 ( -0.311 8.160 3.142) 8.750 3.280 ( -0.505 9.031 -3.209) 9.598 3.561 ( 0.465 18.664 -0.176) 18.671 4.721 ( -0.439 -13.915 0.802) 13.945 5.282 ( 2.096 17.357 -0.097) 17.484 5.579 ( 4.508 4.517 0.129) 6.383 7.697 ( -5.718 -18.840 0.015) 19.688 7.807 ( 13.499 -35.666 -1.153) 38.153 8.640 ( 28.770 -23.557 0.551) 37.188 9.133 ( -20.206 -3.659 0.287) 20.536 9.321 ( -30.257 -24.442 0.101) 38.896 10.533 ( -2.753 -35.505 0.599) 35.616 11.055 ( -7.886 -18.579 -0.266) 20.185 11.501 ( -2.346 -27.547 -0.660) 27.654 12.978 ( 0.542 6.354 1.287) 6.505 15.202 ( 1.701 10.430 -1.114) 10.626 15.811 ( 1.947 9.888 3.616) 10.707 16.134 ( 0.444 10.543 -3.092) 10.997 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 1.870 1.870 0.289) 2.660 2.549 ( 3.484 3.484 -0.389) 4.942 2.582 ( 3.347 3.347 -0.092) 4.734 2.819 ( 10.964 10.964 0.509) 15.514 2.943 ( 13.375 13.375 1.184) 18.952 2.991 ( 5.417 5.417 -1.527) 7.811 3.237 ( 5.005 5.005 3.710) 7.992 3.382 ( 3.438 3.438 -4.234) 6.447 3.769 ( 10.282 10.282 -0.618) 14.554 4.556 ( -8.981 -8.981 0.612) 12.716 5.496 ( 8.397 8.397 0.208) 11.877 5.513 ( 7.884 7.884 0.062) 11.149 7.245 ( -5.085 -5.085 -1.305) 7.309 7.563 ( -16.128 -16.128 0.220) 22.809 8.077 ( 7.101 7.101 0.495) 10.055 9.410 ( -23.329 -23.329 0.140) 32.992 9.497 ( -9.921 -9.921 1.249) 14.086 10.045 ( -25.803 -25.803 0.244) 36.492 11.050 ( -19.495 -19.495 -0.856) 27.584 11.117 ( -16.377 -16.377 -0.276) 23.163 13.035 ( 2.667 2.667 1.473) 4.049 15.290 ( 6.124 6.124 -1.212) 8.745 15.886 ( 5.534 5.534 2.931) 8.358 16.235 ( 3.919 3.919 -2.720) 6.173 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 0.647 2.155 0.523) 2.310 2.602 ( 1.733 4.073 0.217) 4.432 2.626 ( 0.997 2.134 -0.012) 2.355 2.945 ( 2.576 12.617 0.144) 12.878 3.084 ( 3.676 3.100 -0.222) 4.814 3.185 ( 8.639 14.891 0.548) 17.224 3.292 ( 0.283 7.480 3.749) 8.371 3.423 ( 0.896 5.595 -4.260) 7.089 3.881 ( 1.708 13.330 -0.808) 13.463 4.440 ( -2.634 -14.418 0.158) 14.657 5.566 ( 1.740 11.321 0.164) 11.455 5.663 ( 4.096 3.780 0.178) 5.577 7.268 ( 2.361 -16.924 -0.764) 17.105 7.343 ( -4.121 -16.573 -0.852) 17.099 8.389 ( 21.725 -2.203 0.718) 21.848 8.943 ( -24.063 -14.551 -0.032) 28.121 9.159 ( -15.964 3.801 1.213) 16.455 9.816 ( -2.327 -35.644 1.065) 35.735 10.702 ( -10.571 -16.413 -0.559) 19.530 10.937 ( -4.568 -28.405 -0.642) 28.778 13.067 ( 0.736 2.957 1.447) 3.373 15.372 ( 2.143 6.754 -1.419) 7.227 15.956 ( 1.704 5.134 2.498) 5.958 16.279 ( 0.972 4.769 -2.303) 5.385 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 0.756 0.756 0.776) 1.321 2.657 ( 1.688 1.688 0.405) 2.422 2.664 ( 1.051 1.051 0.499) 1.568 3.116 ( 3.887 3.887 0.551) 5.524 3.133 ( 2.109 2.109 0.290) 2.996 3.372 ( 3.084 3.084 4.993) 6.630 3.472 ( 9.255 9.255 0.193) 13.090 3.499 ( 2.141 2.141 -4.810) 5.684 4.059 ( 4.038 4.038 -1.304) 5.858 4.195 ( -8.224 -8.224 -0.732) 11.653 5.715 ( 2.823 2.823 0.220) 3.999 5.718 ( 2.597 2.597 0.209) 3.679 7.034 ( -6.898 -6.898 0.637) 9.776 7.188 ( -0.969 -0.969 -2.979) 3.279 8.494 ( 10.169 10.169 0.695) 14.397 8.714 ( -10.111 -10.111 -0.134) 14.300 9.204 ( -4.257 -4.257 1.912) 6.316 9.275 ( -11.333 -11.333 1.601) 16.107 10.453 ( -8.854 -8.854 -0.684) 12.540 10.496 ( -12.214 -12.214 -0.599) 17.283 13.102 ( 0.822 0.822 1.515) 1.910 15.461 ( 2.326 2.326 -1.607) 3.661 16.020 ( 1.550 1.550 1.962) 2.942 16.336 ( 1.284 1.284 -1.937) 2.655 =================== 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 10.0 802.540 802.540 340.979 -0.000 -0.000 0.000 3/20280 20.0 307.084 307.084 55.295 -0.000 -0.000 0.000 3/20280 30.0 197.488 197.488 21.108 0.000 -0.000 0.000 3/20280 40.0 143.604 143.604 13.097 0.000 -0.000 0.000 3/20280 50.0 110.662 110.662 9.648 0.000 -0.000 0.000 3/20280 60.0 88.492 88.492 7.614 0.000 -0.000 0.000 3/20280 70.0 72.580 72.580 6.229 0.000 -0.000 0.000 3/20280 80.0 60.715 60.715 5.221 0.000 -0.000 0.000 3/20280 90.0 51.660 51.660 4.462 0.000 -0.000 0.000 3/20280 100.0 44.631 44.631 3.876 0.000 -0.000 0.000 3/20280 110.0 39.093 39.093 3.415 0.000 -0.000 0.000 3/20280 120.0 34.667 34.667 3.046 0.000 -0.000 0.000 3/20280 130.0 31.078 31.078 2.746 0.000 -0.000 0.000 3/20280 140.0 28.129 28.129 2.498 0.000 -0.000 0.000 3/20280 150.0 25.674 25.674 2.291 0.000 -0.000 0.000 3/20280 160.0 23.606 23.606 2.116 0.000 -0.000 0.000 3/20280 170.0 21.844 21.844 1.966 0.000 -0.000 0.000 3/20280 180.0 20.327 20.327 1.836 0.000 -0.000 0.000 3/20280 190.0 19.009 19.009 1.722 0.000 -0.000 0.000 3/20280 200.0 17.855 17.855 1.623 0.000 -0.000 0.000 3/20280 210.0 16.836 16.836 1.534 0.000 -0.000 0.000 3/20280 220.0 15.929 15.929 1.455 0.000 -0.000 0.000 3/20280 230.0 15.118 15.118 1.385 0.000 -0.000 0.000 3/20280 240.0 14.388 14.388 1.320 0.000 -0.000 0.000 3/20280 250.0 13.727 13.727 1.262 0.000 -0.000 0.000 3/20280 260.0 13.126 13.126 1.209 0.000 -0.000 0.000 3/20280 270.0 12.578 12.578 1.161 0.000 -0.000 0.000 3/20280 280.0 12.074 12.074 1.116 0.000 -0.000 0.000 3/20280 290.0 11.611 11.611 1.075 0.000 -0.000 0.000 3/20280 300.0 11.184 11.184 1.036 0.000 -0.000 0.000 3/20280 310.0 10.787 10.787 1.001 0.000 -0.000 0.000 3/20280 320.0 10.419 10.419 0.968 0.000 -0.000 0.000 3/20280 330.0 10.076 10.076 0.937 0.000 -0.000 0.000 3/20280 340.0 9.755 9.755 0.908 0.000 -0.000 0.000 3/20280 350.0 9.455 9.455 0.881 0.000 -0.000 0.000 3/20280 360.0 9.173 9.173 0.855 0.000 -0.000 0.000 3/20280 370.0 8.908 8.908 0.831 0.000 -0.000 0.000 3/20280 380.0 8.658 8.658 0.808 0.000 -0.000 0.000 3/20280 390.0 8.422 8.422 0.787 0.000 -0.000 0.000 3/20280 400.0 8.199 8.199 0.766 0.000 -0.000 0.000 3/20280 410.0 7.988 7.988 0.747 0.000 -0.000 0.000 3/20280 420.0 7.788 7.788 0.729 0.000 -0.000 0.000 3/20280 430.0 7.598 7.598 0.711 0.000 -0.000 0.000 3/20280 440.0 7.417 7.417 0.695 0.000 -0.000 0.000 3/20280 450.0 7.244 7.244 0.679 0.000 -0.000 0.000 3/20280 460.0 7.080 7.080 0.664 0.000 -0.000 0.000 3/20280 470.0 6.923 6.923 0.649 0.000 -0.000 0.000 3/20280 480.0 6.773 6.773 0.636 0.000 -0.000 0.000 3/20280 490.0 6.630 6.630 0.622 0.000 -0.000 0.000 3/20280 500.0 6.492 6.492 0.610 0.000 -0.000 0.000 3/20280 510.0 6.361 6.361 0.598 0.000 -0.000 0.000 3/20280 520.0 6.234 6.234 0.586 0.000 -0.000 0.000 3/20280 530.0 6.113 6.113 0.575 0.000 -0.000 0.000 3/20280 540.0 5.996 5.996 0.564 0.000 -0.000 0.000 3/20280 550.0 5.884 5.884 0.553 0.000 -0.000 0.000 3/20280 560.0 5.776 5.776 0.543 0.000 -0.000 0.000 3/20280 570.0 5.672 5.672 0.534 0.000 -0.000 0.000 3/20280 580.0 5.572 5.572 0.524 0.000 -0.000 0.000 3/20280 590.0 5.475 5.475 0.515 0.000 -0.000 0.000 3/20280 600.0 5.382 5.382 0.507 0.000 -0.000 0.000 3/20280 610.0 5.291 5.291 0.498 0.000 -0.000 0.000 3/20280 620.0 5.204 5.204 0.490 0.000 -0.000 0.000 3/20280 630.0 5.120 5.120 0.482 0.000 -0.000 0.000 3/20280 640.0 5.038 5.038 0.475 0.000 -0.000 0.000 3/20280 650.0 4.959 4.959 0.467 0.000 -0.000 0.000 3/20280 660.0 4.882 4.882 0.460 0.000 -0.000 0.000 3/20280 670.0 4.808 4.808 0.453 0.000 -0.000 0.000 3/20280 680.0 4.736 4.736 0.447 0.000 -0.000 0.000 3/20280 690.0 4.666 4.666 0.440 0.000 -0.000 0.000 3/20280 700.0 4.599 4.599 0.434 0.000 -0.000 0.000 3/20280 710.0 4.533 4.533 0.428 0.000 -0.000 0.000 3/20280 720.0 4.469 4.469 0.422 0.000 -0.000 0.000 3/20280 730.0 4.407 4.407 0.416 0.000 -0.000 0.000 3/20280 740.0 4.346 4.346 0.410 0.000 -0.000 0.000 3/20280 750.0 4.288 4.288 0.405 0.000 -0.000 0.000 3/20280 760.0 4.231 4.231 0.399 0.000 -0.000 0.000 3/20280 770.0 4.175 4.175 0.394 0.000 -0.000 0.000 3/20280 780.0 4.121 4.121 0.389 0.000 -0.000 0.000 3/20280 790.0 4.068 4.068 0.384 0.000 -0.000 0.000 3/20280 800.0 4.016 4.016 0.379 0.000 -0.000 0.000 3/20280 810.0 3.966 3.966 0.375 0.000 -0.000 0.000 3/20280 820.0 3.917 3.917 0.370 0.000 -0.000 0.000 3/20280 830.0 3.870 3.870 0.365 0.000 -0.000 0.000 3/20280 840.0 3.823 3.823 0.361 0.000 -0.000 0.000 3/20280 850.0 3.778 3.778 0.357 0.000 -0.000 0.000 3/20280 860.0 3.733 3.733 0.353 0.000 -0.000 0.000 3/20280 870.0 3.690 3.690 0.349 0.000 -0.000 0.000 3/20280 880.0 3.648 3.648 0.345 0.000 -0.000 0.000 3/20280 890.0 3.606 3.606 0.341 0.000 -0.000 0.000 3/20280 900.0 3.566 3.566 0.337 0.000 -0.000 0.000 3/20280 910.0 3.526 3.526 0.333 0.000 -0.000 0.000 3/20280 920.0 3.488 3.488 0.330 0.000 -0.000 0.000 3/20280 930.0 3.450 3.450 0.326 0.000 -0.000 0.000 3/20280 940.0 3.413 3.413 0.323 0.000 -0.000 0.000 3/20280 950.0 3.377 3.377 0.319 0.000 -0.000 0.000 3/20280 960.0 3.341 3.341 0.316 0.000 -0.000 0.000 3/20280 970.0 3.307 3.307 0.313 0.000 -0.000 0.000 3/20280 980.0 3.273 3.273 0.309 0.000 -0.000 0.000 3/20280 990.0 3.239 3.239 0.306 0.000 -0.000 0.000 3/20280 1000.0 3.207 3.207 0.303 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 10:54:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|