----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:48:34]------------------------- 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 3.905479090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905479090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.130287559999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.15516285641685 15.999 2 O 0.50000000000000 0.00000000000000 0.84483714358315 15.999 3 O 0.00000000000000 0.50000000000000 0.84483714358315 15.999 4 O 0.00000000000000 0.50000000000000 0.15516285641685 15.999 *5 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 *6 Bi 0.50000000000000 0.50000000000000 0.27574289038933 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72425710961067 208.980 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.905479090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905479090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.130287559999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.15516285641685 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.84483714358315 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.84483714358315 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.15516285641685 15.999 > 4 *5 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.27574289038933 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.72425710961067 208.980 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.716437270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.716437270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.260575119999999 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.07758142820843 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07758142820843 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07758142820843 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07758142820843 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07758142820843 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07758142820843 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07758142820843 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07758142820843 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07758142820843 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57758142820843 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57758142820843 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57758142820843 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57758142820843 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57758142820843 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57758142820843 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57758142820843 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57758142820843 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57758142820843 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42241857179157 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.42241857179157 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.42241857179157 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.42241857179157 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.42241857179157 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.42241857179157 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.42241857179157 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.42241857179157 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.42241857179157 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.92241857179157 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.92241857179157 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.92241857179157 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.92241857179157 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.92241857179157 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.92241857179157 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.92241857179157 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.92241857179157 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.92241857179157 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.42241857179157 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.42241857179157 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.42241857179157 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.42241857179157 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.42241857179157 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.42241857179157 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.42241857179157 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.42241857179157 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.42241857179157 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.92241857179157 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.92241857179157 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.92241857179157 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.92241857179157 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.92241857179157 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.92241857179157 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.92241857179157 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.92241857179157 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.92241857179157 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.07758142820843 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.07758142820843 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.07758142820843 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.07758142820843 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.07758142820843 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.07758142820843 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.07758142820843 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.07758142820843 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.07758142820843 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.57758142820843 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.57758142820843 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.57758142820843 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.57758142820843 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.57758142820843 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.57758142820843 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.57758142820843 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.57758142820843 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.57758142820843 15.999 > 4 *73 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 5 74 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 5 75 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 5 76 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 5 77 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 5 78 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 5 79 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 5 80 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 5 81 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 5 82 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 5 83 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 5 84 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 5 85 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 5 86 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 5 87 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 5 88 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 5 89 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 5 90 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.13787144519467 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.13787144519467 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.13787144519467 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.13787144519467 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.13787144519467 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.13787144519467 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.13787144519467 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.13787144519467 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.13787144519467 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.63787144519467 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.63787144519467 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.63787144519467 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.63787144519467 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.63787144519467 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.63787144519467 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.63787144519467 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.63787144519467 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.63787144519467 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.36212855480533 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.36212855480533 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.36212855480533 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.36212855480533 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.36212855480533 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.36212855480533 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.36212855480533 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.36212855480533 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.36212855480533 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.86212855480533 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.86212855480533 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.86212855480533 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.86212855480533 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.86212855480533 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.86212855480533 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.86212855480533 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.86212855480533 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.86212855480533 208.980 > 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 ---------------------------- 6.6745992 0.0000000 0.0000000 0.0000000 6.6745992 0.0000000 0.0000000 0.0000000 5.6504497 -------------------------- Born effective charges -------------------------- 1 O -2.1854882 0.0000000 0.0000000 0.0000000 -3.9484634 0.0000000 0.0000000 0.0000000 -2.2916312 2 O -2.1854882 0.0000000 0.0000000 0.0000000 -3.9484634 0.0000000 0.0000000 0.0000000 -2.2916312 3 O -3.9484634 0.0000000 0.0000000 0.0000000 -2.1854882 0.0000000 0.0000000 0.0000000 -2.2916312 4 O -3.9484634 0.0000000 0.0000000 0.0000000 -2.1854882 0.0000000 0.0000000 0.0000000 -2.2916312 5 Sm 3.7796984 0.0000000 0.0000000 0.0000000 3.7796984 0.0000000 0.0000000 0.0000000 5.5605605 6 Bi 5.2603094 0.0000000 0.0000000 0.0000000 5.2603094 0.0000000 0.0000000 0.0000000 2.6743797 7 Bi 5.2603094 0.0000000 0.0000000 0.0000000 5.2603094 0.0000000 0.0000000 0.0000000 2.6743797 8 Br -2.0324139 0.0000000 0.0000000 0.0000000 -2.0324139 0.0000000 0.0000000 0.0000000 -1.7427950 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.351 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.358 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:48:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:48:39]------------------------- 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 3.905479090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905479090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.130287559999999 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.15516285641685 15.999 2 O 0.50000000000000 0.00000000000000 0.84483714358315 15.999 3 O 0.00000000000000 0.50000000000000 0.84483714358315 15.999 4 O 0.00000000000000 0.50000000000000 0.15516285641685 15.999 5 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 6 Bi 0.50000000000000 0.50000000000000 0.27574289038933 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72425710961067 208.980 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.716437270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.716437270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.260575119999999 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07758142820843 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07758142820843 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07758142820843 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07758142820843 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07758142820843 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07758142820843 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07758142820843 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07758142820843 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07758142820843 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57758142820843 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57758142820843 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57758142820843 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57758142820843 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57758142820843 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57758142820843 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57758142820843 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57758142820843 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57758142820843 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42241857179157 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42241857179157 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42241857179157 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42241857179157 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42241857179157 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42241857179157 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42241857179157 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42241857179157 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42241857179157 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92241857179157 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92241857179157 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92241857179157 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92241857179157 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92241857179157 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92241857179157 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92241857179157 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92241857179157 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92241857179157 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42241857179157 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42241857179157 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42241857179157 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42241857179157 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42241857179157 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42241857179157 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42241857179157 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42241857179157 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42241857179157 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92241857179157 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92241857179157 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92241857179157 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92241857179157 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92241857179157 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92241857179157 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92241857179157 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92241857179157 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92241857179157 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07758142820843 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07758142820843 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07758142820843 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07758142820843 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07758142820843 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07758142820843 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07758142820843 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07758142820843 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07758142820843 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57758142820843 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57758142820843 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57758142820843 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57758142820843 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57758142820843 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57758142820843 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57758142820843 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57758142820843 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57758142820843 15.999 > 55 73 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 73 74 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 73 75 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 73 76 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 73 77 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 73 78 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 73 79 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 73 80 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 73 81 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 73 82 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 73 83 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 73 84 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 73 85 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 73 86 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 73 87 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 73 88 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 73 89 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 73 90 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13787144519467 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13787144519467 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13787144519467 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13787144519467 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13787144519467 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13787144519467 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13787144519467 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13787144519467 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13787144519467 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63787144519467 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63787144519467 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63787144519467 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63787144519467 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63787144519467 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63787144519467 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63787144519467 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63787144519467 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63787144519467 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36212855480533 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36212855480533 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36212855480533 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36212855480533 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36212855480533 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36212855480533 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36212855480533 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36212855480533 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36212855480533 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86212855480533 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86212855480533 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86212855480533 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86212855480533 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86212855480533 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86212855480533 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86212855480533 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86212855480533 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86212855480533 208.980 > 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 ---------------------------- 6.6745992 0.0000000 0.0000000 0.0000000 6.6745992 0.0000000 0.0000000 0.0000000 5.6504497 -------------------------- Born effective charges -------------------------- 1 O -2.1854882 0.0000000 0.0000000 0.0000000 -3.9484634 0.0000000 0.0000000 0.0000000 -2.2916312 2 O -2.1854882 0.0000000 0.0000000 0.0000000 -3.9484634 0.0000000 0.0000000 0.0000000 -2.2916312 3 O -3.9484634 0.0000000 0.0000000 0.0000000 -2.1854882 0.0000000 0.0000000 0.0000000 -2.2916312 4 O -3.9484634 0.0000000 0.0000000 0.0000000 -2.1854882 0.0000000 0.0000000 0.0000000 -2.2916312 5 Sm 3.7796984 0.0000000 0.0000000 0.0000000 3.7796984 0.0000000 0.0000000 0.0000000 5.5605605 6 Bi 5.2603094 0.0000000 0.0000000 0.0000000 5.2603094 0.0000000 0.0000000 0.0000000 2.6743797 7 Bi 5.2603094 0.0000000 0.0000000 0.0000000 5.2603094 0.0000000 0.0000000 0.0000000 2.6743797 8 Br -2.0324139 0.0000000 0.0000000 0.0000000 -2.0324139 0.0000000 0.0000000 0.0000000 -1.7427950 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:48:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:48:49]------------------------- 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 3.905479090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.905479090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.130287559999999 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.15516285641685 15.999 2 O 0.50000000000000 0.00000000000000 0.84483714358315 15.999 3 O 0.00000000000000 0.50000000000000 0.84483714358315 15.999 4 O 0.00000000000000 0.50000000000000 0.15516285641685 15.999 5 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 6 Bi 0.50000000000000 0.50000000000000 0.27574289038933 208.980 7 Bi 0.50000000000000 0.50000000000000 0.72425710961067 208.980 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.716437270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.716437270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.260575119999999 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.07758142820843 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07758142820843 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.07758142820843 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.07758142820843 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.07758142820843 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.07758142820843 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.07758142820843 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.07758142820843 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.07758142820843 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.57758142820843 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.57758142820843 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.57758142820843 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.57758142820843 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.57758142820843 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.57758142820843 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.57758142820843 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.57758142820843 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.57758142820843 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42241857179157 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42241857179157 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42241857179157 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42241857179157 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42241857179157 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42241857179157 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42241857179157 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42241857179157 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42241857179157 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92241857179157 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92241857179157 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92241857179157 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92241857179157 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92241857179157 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92241857179157 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92241857179157 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92241857179157 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92241857179157 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42241857179157 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42241857179157 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42241857179157 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42241857179157 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42241857179157 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42241857179157 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42241857179157 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42241857179157 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42241857179157 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92241857179157 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92241857179157 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92241857179157 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92241857179157 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92241857179157 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92241857179157 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92241857179157 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92241857179157 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92241857179157 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07758142820843 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07758142820843 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07758142820843 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07758142820843 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07758142820843 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07758142820843 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07758142820843 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07758142820843 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07758142820843 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57758142820843 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57758142820843 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57758142820843 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57758142820843 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57758142820843 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57758142820843 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57758142820843 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57758142820843 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57758142820843 15.999 > 55 73 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 73 74 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 73 75 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 73 76 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 73 77 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 73 78 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 73 79 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 73 80 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 73 81 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 73 82 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 73 83 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 73 84 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 73 85 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 73 86 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 73 87 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 73 88 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 73 89 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 73 90 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13787144519467 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13787144519467 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13787144519467 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13787144519467 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13787144519467 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13787144519467 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13787144519467 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13787144519467 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13787144519467 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63787144519467 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63787144519467 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63787144519467 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63787144519467 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63787144519467 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63787144519467 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63787144519467 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63787144519467 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63787144519467 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36212855480533 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36212855480533 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36212855480533 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36212855480533 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36212855480533 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36212855480533 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36212855480533 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36212855480533 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36212855480533 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86212855480533 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86212855480533 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86212855480533 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86212855480533 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86212855480533 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86212855480533 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86212855480533 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86212855480533 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86212855480533 208.980 > 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 ---------------------------- 6.6745992 0.0000000 0.0000000 0.0000000 6.6745992 0.0000000 0.0000000 0.0000000 5.6504497 -------------------------- Born effective charges -------------------------- 1 O -2.1854882 0.0000000 0.0000000 0.0000000 -3.9484634 0.0000000 0.0000000 0.0000000 -2.2916312 2 O -2.1854882 0.0000000 0.0000000 0.0000000 -3.9484634 0.0000000 0.0000000 0.0000000 -2.2916312 3 O -3.9484634 0.0000000 0.0000000 0.0000000 -2.1854882 0.0000000 0.0000000 0.0000000 -2.2916312 4 O -3.9484634 0.0000000 0.0000000 0.0000000 -2.1854882 0.0000000 0.0000000 0.0000000 -2.2916312 5 Sm 3.7796984 0.0000000 0.0000000 0.0000000 3.7796984 0.0000000 0.0000000 0.0000000 5.5605605 6 Bi 5.2603094 0.0000000 0.0000000 0.0000000 5.2603094 0.0000000 0.0000000 0.0000000 2.6743797 7 Bi 5.2603094 0.0000000 0.0000000 0.0000000 5.2603094 0.0000000 0.0000000 0.0000000 2.6743797 8 Br -2.0324139 0.0000000 0.0000000 0.0000000 -2.0324139 0.0000000 0.0000000 0.0000000 -1.7427950 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 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 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.939 ( 0.000 0.000 0.000) 0.000 8.939 ( 0.000 0.000 0.000) 0.000 9.438 ( 0.000 0.000 0.000) 0.000 12.208 ( 0.000 0.000 0.000) 0.000 12.497 ( 0.000 0.000 0.000) 0.000 13.399 ( 0.000 0.000 0.000) 0.000 13.399 ( 0.000 0.000 0.000) 0.000 13.584 ( 0.000 0.000 0.000) 0.000 13.584 ( 0.000 0.000 0.000) 0.000 15.748 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 16.897 0.000 0.000) 16.897 0.585 ( 28.442 0.000 0.000) 28.442 0.868 ( 42.929 0.000 0.000) 42.929 1.783 ( 2.855 0.000 0.000) 2.855 1.884 ( 12.073 0.000 0.000) 12.073 2.039 ( 1.137 0.000 0.000) 1.137 2.459 ( 0.519 0.000 0.000) 0.519 2.527 ( 2.132 0.000 0.000) 2.132 3.225 ( -0.635 0.000 0.000) 0.635 3.293 ( -0.649 0.000 0.000) 0.649 3.685 ( 12.258 0.000 0.000) 12.258 5.745 ( -10.343 0.000 0.000) 10.343 8.579 ( 12.194 0.000 0.000) 12.194 9.045 ( 7.452 0.000 0.000) 7.452 9.055 ( 11.579 0.000 0.000) 11.579 9.437 ( 1.951 0.000 0.000) 1.951 11.954 ( 2.494 0.000 0.000) 2.494 12.195 ( -1.371 0.000 0.000) 1.371 12.478 ( -1.733 0.000 0.000) 1.733 13.374 ( -2.497 0.000 0.000) 2.497 13.544 ( -4.017 0.000 0.000) 4.017 13.647 ( 6.298 0.000 0.000) 6.298 15.591 ( -8.920 0.000 0.000) 8.920 15.765 ( -1.549 0.000 0.000) 1.549 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 20.375 0.000 0.000) 20.375 1.101 ( 23.673 0.000 0.000) 23.673 1.664 ( 37.008 0.000 0.000) 37.008 1.856 ( 4.195 0.000 0.000) 4.195 2.070 ( 1.946 0.000 0.000) 1.946 2.155 ( 12.893 0.000 0.000) 12.893 2.500 ( 5.022 0.000 0.000) 5.022 2.575 ( 2.231 0.000 0.000) 2.231 3.206 ( -1.210 0.000 0.000) 1.210 3.299 ( 2.048 0.000 0.000) 2.048 4.007 ( 19.469 0.000 0.000) 19.469 5.499 ( -13.298 0.000 0.000) 13.298 8.921 ( 21.981 0.000 0.000) 21.981 9.038 ( -8.836 0.000 0.000) 8.836 9.382 ( 21.177 0.000 0.000) 21.177 9.642 ( 18.040 0.000 0.000) 18.040 12.005 ( 1.932 0.000 0.000) 1.932 12.148 ( -3.508 0.000 0.000) 3.508 12.449 ( -0.448 0.000 0.000) 0.448 13.301 ( -4.974 0.000 0.000) 4.974 13.426 ( -8.052 0.000 0.000) 8.052 13.821 ( 10.861 0.000 0.000) 10.861 15.389 ( -11.161 0.000 0.000) 11.161 15.675 ( -7.361 0.000 0.000) 7.361 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 21.268 0.000 0.000) 21.268 1.511 ( 17.875 0.000 0.000) 17.875 1.938 ( 3.953 0.000 0.000) 3.953 2.112 ( 2.202 0.000 0.000) 2.202 2.282 ( 24.593 0.000 0.000) 24.593 2.309 ( 3.410 0.000 0.000) 3.410 2.597 ( -0.254 0.000 0.000) 0.254 2.695 ( 13.037 0.000 0.000) 13.037 3.178 ( -1.626 0.000 0.000) 1.626 3.417 ( 10.994 0.000 0.000) 10.994 4.415 ( 21.149 0.000 0.000) 21.149 5.261 ( -10.048 0.000 0.000) 10.048 8.774 ( -16.561 0.000 0.000) 16.561 9.416 ( 27.470 0.000 0.000) 27.470 9.867 ( 27.514 0.000 0.000) 27.514 10.035 ( 20.168 0.000 0.000) 20.168 12.008 ( -1.631 0.000 0.000) 1.631 12.055 ( -5.813 0.000 0.000) 5.813 12.482 ( 3.797 0.000 0.000) 3.797 13.179 ( -7.331 0.000 0.000) 7.331 13.227 ( -12.129 0.000 0.000) 12.129 14.051 ( 11.877 0.000 0.000) 11.877 15.161 ( -11.800 0.000 0.000) 11.800 15.490 ( -10.907 0.000 0.000) 10.907 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 20.506 0.000 0.000) 20.506 1.808 ( 12.442 0.000 0.000) 12.442 2.006 ( 2.906 0.000 0.000) 2.906 2.152 ( 1.811 0.000 0.000) 1.811 2.349 ( 1.343 0.000 0.000) 1.343 2.560 ( -2.205 0.000 0.000) 2.205 2.625 ( 10.248 0.000 0.000) 10.248 2.919 ( 8.305 0.000 0.000) 8.305 3.144 ( -1.738 0.000 0.000) 1.738 3.730 ( 19.211 0.000 0.000) 19.211 4.811 ( 18.382 0.000 0.000) 18.382 5.125 ( -3.575 0.000 0.000) 3.575 8.424 ( -18.109 0.000 0.000) 18.109 9.968 ( 27.680 0.000 0.000) 27.680 10.402 ( 16.540 0.000 0.000) 16.540 10.443 ( 30.316 0.000 0.000) 30.316 11.929 ( -6.704 0.000 0.000) 6.704 11.959 ( -2.765 0.000 0.000) 2.765 12.578 ( 5.334 0.000 0.000) 5.334 12.947 ( -16.259 0.000 0.000) 16.259 13.015 ( -9.152 0.000 0.000) 9.152 14.266 ( 9.537 0.000 0.000) 9.537 14.933 ( -11.076 0.000 0.000) 11.076 15.268 ( -11.099 0.000 0.000) 11.099 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 16.672 0.000 0.000) 16.672 2.006 ( 7.813 0.000 0.000) 7.813 2.051 ( 1.689 0.000 0.000) 1.689 2.179 ( 0.738 0.000 0.000) 0.738 2.375 ( 1.519 0.000 0.000) 1.519 2.502 ( -2.926 0.000 0.000) 2.926 2.762 ( 4.255 0.000 0.000) 4.255 3.005 ( 0.681 0.000 0.000) 0.681 3.113 ( -1.389 0.000 0.000) 1.389 4.094 ( 16.068 0.000 0.000) 16.068 5.110 ( 1.260 0.000 0.000) 1.260 5.118 ( 12.386 0.000 0.000) 12.386 8.096 ( -14.256 0.000 0.000) 14.256 10.468 ( 21.956 0.000 0.000) 21.956 10.673 ( 10.744 0.000 0.000) 10.744 11.042 ( 30.079 0.000 0.000) 30.079 11.806 ( -5.362 0.000 0.000) 5.362 11.913 ( -1.728 0.000 0.000) 1.728 12.587 ( -20.354 0.000 0.000) 20.354 12.672 ( 3.900 0.000 0.000) 3.900 12.831 ( -9.091 0.000 0.000) 9.091 14.417 ( 5.718 0.000 0.000) 5.718 14.740 ( -8.049 0.000 0.000) 8.049 15.072 ( -8.326 0.000 0.000) 8.326 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 0.546 0.000 0.000) 0.546 2.104 ( 6.394 0.000 0.000) 6.394 2.120 ( 3.786 0.000 0.000) 3.786 2.177 ( -0.921 0.000 0.000) 0.921 2.412 ( 1.818 0.000 0.000) 1.818 2.459 ( -1.206 0.000 0.000) 1.206 2.813 ( 1.193 0.000 0.000) 1.193 2.980 ( -1.767 0.000 0.000) 1.767 3.093 ( -0.541 0.000 0.000) 0.541 4.318 ( 6.031 0.000 0.000) 6.031 5.141 ( 1.206 0.000 0.000) 1.206 5.286 ( 4.360 0.000 0.000) 4.360 7.895 ( -5.475 0.000 0.000) 5.475 10.785 ( 8.927 0.000 0.000) 8.927 10.817 ( 3.747 0.000 0.000) 3.747 11.610 ( 26.866 0.000 0.000) 26.866 11.731 ( -2.065 0.000 0.000) 2.065 11.892 ( -0.499 0.000 0.000) 0.499 12.151 ( -23.405 0.000 0.000) 23.405 12.689 ( -4.340 0.000 0.000) 4.340 12.725 ( 1.346 0.000 0.000) 1.346 14.491 ( 1.849 0.000 0.000) 1.849 14.630 ( -2.884 0.000 0.000) 2.884 14.955 ( -3.171 0.000 0.000) 3.171 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 12.621 12.621 0.000) 17.849 0.555 ( 13.695 13.695 0.000) 19.367 1.322 ( 29.825 29.825 0.000) 42.179 1.911 ( 7.520 7.520 0.000) 10.635 1.913 ( 7.153 7.153 0.000) 10.116 2.064 ( 2.023 2.023 0.000) 2.861 2.459 ( 0.208 0.208 0.000) 0.295 2.579 ( 3.845 3.845 0.000) 5.438 3.176 ( -4.024 -4.024 0.000) 5.691 3.403 ( 8.404 8.404 0.000) 11.885 3.732 ( 6.651 6.651 0.000) 9.407 5.660 ( -8.138 -8.138 0.000) 11.509 8.465 ( 0.355 0.355 0.000) 0.501 8.827 ( -5.634 -5.634 0.000) 7.967 9.397 ( -2.327 -2.327 0.000) 3.292 9.451 ( 21.216 21.216 0.000) 30.005 12.062 ( 6.447 6.447 0.000) 9.117 12.198 ( 0.131 0.131 0.000) 0.185 12.420 ( -4.224 -4.224 0.000) 5.973 13.263 ( -6.760 -6.760 0.000) 9.560 13.433 ( -7.619 -7.619 0.000) 10.775 13.779 ( 9.636 9.636 0.000) 13.627 15.548 ( -6.547 -6.547 0.000) 9.259 15.861 ( 4.232 4.232 0.000) 5.985 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 18.770 8.308 0.000) 20.527 0.990 ( 25.105 -3.935 0.000) 25.412 1.881 ( 24.781 15.947 0.000) 29.469 1.983 ( 4.200 11.847 0.000) 12.569 2.120 ( 4.567 3.960 0.000) 6.045 2.182 ( 12.856 2.781 0.000) 13.153 2.491 ( 4.518 -0.843 0.000) 4.596 2.652 ( 3.159 7.073 0.000) 7.746 3.117 ( -1.618 -3.138 0.000) 3.531 3.518 ( 4.016 16.077 0.000) 16.571 3.995 ( 18.792 -0.683 0.000) 18.804 5.454 ( -11.799 -4.559 0.000) 12.649 8.668 ( 18.201 -17.853 0.000) 25.495 8.799 ( 0.500 -17.602 0.000) 17.609 9.318 ( -2.852 -3.400 0.000) 4.437 9.900 ( 22.596 16.591 0.000) 28.033 12.130 ( -0.766 9.496 0.000) 9.527 12.191 ( -1.109 4.125 0.000) 4.272 12.371 ( 0.846 -7.078 0.000) 7.128 13.135 ( -6.776 -12.700 0.000) 14.395 13.264 ( -9.704 -12.709 0.000) 15.990 13.998 ( 12.382 14.207 0.000) 18.845 15.371 ( -10.595 -3.769 0.000) 11.245 15.856 ( -4.125 14.137 0.000) 14.726 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 20.541 6.187 0.000) 21.452 1.452 ( 20.903 -3.727 0.000) 21.233 2.068 ( 4.257 12.187 0.000) 12.909 2.126 ( 3.745 3.486 0.000) 5.117 2.326 ( 2.724 1.710 0.000) 3.216 2.371 ( 16.247 4.207 0.000) 16.783 2.688 ( 13.488 -0.620 0.000) 13.502 2.691 ( 0.821 8.778 0.000) 8.817 3.111 ( 0.609 -1.696 0.000) 1.802 3.632 ( 9.024 17.256 0.000) 19.473 4.403 ( 21.444 -0.957 0.000) 21.466 5.234 ( -9.727 -2.831 0.000) 10.131 8.711 ( -10.918 -7.997 0.000) 13.533 9.117 ( 26.148 -25.692 0.000) 36.658 9.401 ( 12.392 -25.417 0.000) 28.277 10.322 ( 20.049 9.805 0.000) 22.318 12.048 ( -5.909 -0.121 0.000) 5.910 12.147 ( -3.366 8.853 0.000) 9.472 12.444 ( 4.774 -1.820 0.000) 5.109 12.986 ( -8.300 -15.388 0.000) 17.484 13.046 ( -12.472 -15.450 0.000) 19.856 14.251 ( 12.747 17.079 0.000) 21.311 15.153 ( -11.103 -1.639 0.000) 11.223 15.726 ( -8.447 19.796 0.000) 21.523 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 20.175 5.232 0.000) 20.843 1.801 ( 14.526 -0.085 0.000) 14.526 2.145 ( 3.500 13.002 0.000) 13.465 2.180 ( 2.136 3.359 0.000) 3.981 2.357 ( 1.146 0.856 0.000) 1.430 2.575 ( 3.540 0.061 0.000) 3.541 2.716 ( 3.147 8.250 0.000) 8.830 2.919 ( 8.585 0.145 0.000) 8.586 3.117 ( -0.299 -0.601 0.000) 0.672 3.887 ( 15.916 14.279 0.000) 21.383 4.805 ( 18.684 -0.399 0.000) 18.688 5.097 ( -3.801 -2.830 0.000) 4.739 8.424 ( -16.388 -0.459 0.000) 16.394 9.658 ( 27.963 -28.356 0.000) 39.824 9.740 ( 20.136 -39.882 0.000) 44.677 10.680 ( 16.118 -0.353 0.000) 16.122 11.937 ( -4.892 -6.110 0.000) 7.827 12.065 ( -4.680 11.996 0.000) 12.877 12.493 ( -1.878 -7.871 0.000) 8.092 12.775 ( -14.820 -14.596 0.000) 20.801 12.834 ( -5.514 -12.427 0.000) 13.595 14.481 ( 10.201 18.866 0.000) 21.447 14.946 ( -9.593 1.200 0.000) 9.667 15.547 ( -9.200 23.488 0.000) 25.225 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 16.609 5.054 0.000) 17.361 2.028 ( 8.664 2.417 0.000) 8.995 2.204 ( 2.370 14.052 0.000) 14.251 2.211 ( 0.986 3.562 0.000) 3.696 2.381 ( 1.461 0.649 0.000) 1.598 2.572 ( -1.717 5.331 0.000) 5.600 2.793 ( 3.486 3.561 0.000) 4.983 3.007 ( 0.647 0.420 0.000) 0.771 3.103 ( -0.976 -0.381 0.000) 1.047 4.197 ( 14.006 9.987 0.000) 17.202 5.077 ( 1.077 -3.307 0.000) 3.478 5.118 ( 12.591 0.051 0.000) 12.591 8.119 ( -13.543 2.001 0.000) 13.690 10.137 ( 18.805 -41.483 0.000) 45.546 10.183 ( 24.243 -26.798 0.000) 36.137 10.948 ( 10.760 -16.607 0.000) 19.788 11.868 ( -1.789 -10.131 0.000) 10.288 11.976 ( -3.948 10.372 0.000) 11.098 12.331 ( -12.921 -23.575 0.000) 26.884 12.479 ( -14.488 -6.253 0.000) 15.780 12.804 ( 1.046 -4.019 0.000) 4.153 14.643 ( 6.185 20.024 0.000) 20.957 14.787 ( -6.321 4.691 0.000) 7.872 15.383 ( -6.966 26.010 0.000) 26.926 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 3.535 3.049 0.000) 4.668 2.153 ( 7.039 5.814 0.000) 9.129 2.217 ( -0.383 4.046 0.000) 4.065 2.230 ( 0.043 14.096 0.000) 14.096 2.420 ( 2.059 0.879 0.000) 2.238 2.543 ( -0.893 7.173 0.000) 7.229 2.840 ( 1.234 3.109 0.000) 3.345 2.980 ( -1.945 0.103 0.000) 1.947 3.086 ( -0.520 -0.586 0.000) 0.783 4.395 ( 5.395 7.667 0.000) 9.375 5.106 ( 1.169 -3.519 0.000) 3.708 5.288 ( 4.434 0.295 0.000) 4.444 7.927 ( -5.253 2.911 0.000) 6.005 10.422 ( 8.492 -33.537 0.000) 34.595 10.553 ( 11.147 -21.751 0.000) 24.441 11.094 ( 3.828 -39.193 0.000) 39.379 11.880 ( 3.252 -9.997 0.000) 10.513 11.922 ( -1.351 0.033 0.000) 1.352 12.068 ( -11.498 -35.911 0.000) 37.706 12.251 ( -7.133 13.523 0.000) 15.289 12.826 ( 0.733 -2.779 0.000) 2.874 14.703 ( -2.125 7.187 0.000) 7.495 14.724 ( 2.021 20.628 0.000) 20.727 15.286 ( -2.610 27.457 0.000) 27.581 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 15.318 15.318 0.000) 21.663 1.092 ( 13.874 13.874 0.000) 19.620 2.179 ( 12.480 12.480 0.000) 17.650 2.193 ( 4.352 4.352 0.000) 6.154 2.225 ( 7.403 7.403 0.000) 10.469 2.298 ( 11.552 11.552 0.000) 16.337 2.483 ( 1.468 1.468 0.000) 2.076 2.778 ( 3.806 3.806 0.000) 5.383 3.126 ( 4.009 4.009 0.000) 5.670 3.849 ( 13.558 13.558 0.000) 19.174 4.042 ( 9.500 9.500 0.000) 13.435 5.325 ( -8.288 -8.288 0.000) 11.721 8.462 ( -1.029 -1.029 0.000) 1.455 8.510 ( -10.096 -10.096 0.000) 14.277 9.221 ( -7.064 -7.064 0.000) 9.990 10.180 ( 11.795 11.795 0.000) 16.681 12.124 ( -11.436 -11.436 0.000) 16.172 12.292 ( 5.400 5.400 0.000) 7.637 12.366 ( 7.608 7.608 0.000) 10.759 12.897 ( -11.132 -11.132 0.000) 15.743 12.987 ( -15.018 -15.018 0.000) 21.239 14.309 ( 16.589 16.589 0.000) 23.461 15.253 ( -7.364 -7.364 0.000) 10.414 16.066 ( 5.813 5.813 0.000) 8.221 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 18.659 12.513 0.000) 22.466 1.454 ( 20.616 5.243 0.000) 21.272 2.243 ( 2.344 7.496 0.000) 7.854 2.331 ( 4.575 7.630 0.000) 8.897 2.406 ( 0.860 11.601 0.000) 11.632 2.415 ( 9.983 1.265 0.000) 10.063 2.682 ( 15.161 0.600 0.000) 15.173 2.809 ( 0.580 1.758 0.000) 1.851 3.207 ( 2.361 10.048 0.000) 10.322 4.021 ( 8.596 21.343 0.000) 23.009 4.399 ( 21.669 1.320 0.000) 21.709 5.150 ( -8.627 -5.563 0.000) 10.265 8.409 ( -1.263 -20.266 0.000) 20.306 8.613 ( 15.051 -21.573 0.000) 26.304 9.047 ( -9.239 -11.693 0.000) 14.902 10.376 ( 8.294 -2.546 0.000) 8.676 11.869 ( -13.349 -16.584 0.000) 21.289 12.361 ( -0.176 11.265 0.000) 11.266 12.478 ( 1.725 3.533 0.000) 3.932 12.693 ( -13.282 -19.413 0.000) 23.522 12.697 ( -8.212 -13.075 0.000) 15.440 14.630 ( 15.488 20.043 0.000) 25.329 15.106 ( -7.087 -2.598 0.000) 7.548 16.094 ( -2.182 15.090 0.000) 15.247 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 19.395 10.933 0.000) 22.264 1.838 ( 17.334 4.546 0.000) 17.920 2.284 ( 1.836 6.761 0.000) 7.006 2.379 ( 0.821 1.317 0.000) 1.552 2.460 ( 4.500 17.383 0.000) 17.956 2.570 ( 5.726 -0.314 0.000) 5.735 2.831 ( 1.962 2.308 0.000) 3.030 2.937 ( 9.512 2.306 0.000) 9.788 3.204 ( -2.146 9.245 0.000) 9.491 4.230 ( 12.002 19.446 0.000) 22.851 4.809 ( 19.142 1.293 0.000) 19.185 5.016 ( -4.430 -5.347 0.000) 6.943 8.357 ( -6.980 -8.931 0.000) 11.335 8.972 ( 4.918 -34.246 0.000) 34.597 9.006 ( 23.830 -34.290 0.000) 41.757 10.496 ( 3.208 -15.219 0.000) 15.553 11.610 ( -13.136 -25.010 0.000) 28.250 12.191 ( -15.472 -8.868 0.000) 17.833 12.347 ( -12.894 -6.821 0.000) 14.587 12.565 ( -0.791 1.608 0.000) 1.792 12.647 ( 1.080 -7.743 0.000) 7.818 14.902 ( 11.824 22.081 0.000) 25.048 14.988 ( -4.696 3.274 0.000) 5.725 16.012 ( -5.383 21.085 0.000) 21.761 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 16.740 10.368 0.000) 19.691 2.113 ( 10.395 6.438 0.000) 12.227 2.314 ( 1.096 6.428 0.000) 6.521 2.399 ( 1.435 1.130 0.000) 1.826 2.545 ( 3.649 18.832 0.000) 19.182 2.646 ( 2.179 1.906 0.000) 2.895 2.887 ( 3.531 4.090 0.000) 5.403 3.035 ( 0.590 3.160 0.000) 3.215 3.145 ( -3.384 5.995 0.000) 6.884 4.459 ( 10.376 15.909 0.000) 18.994 4.981 ( 0.463 -6.348 0.000) 6.365 5.129 ( 12.885 1.414 0.000) 12.962 8.154 ( -11.185 0.695 0.000) 11.207 9.235 ( 19.455 -47.861 0.000) 51.664 9.517 ( 27.129 -38.108 0.000) 46.778 10.466 ( -7.214 -28.768 0.000) 29.659 11.335 ( -15.429 -36.861 0.000) 39.960 11.887 ( -13.229 -18.064 0.000) 22.390 12.074 ( -13.125 -7.317 0.000) 15.027 12.570 ( 0.572 12.763 0.000) 12.776 12.667 ( 0.680 -10.076 0.000) 10.099 14.922 ( -2.099 8.810 0.000) 9.056 15.088 ( 7.066 23.107 0.000) 24.163 15.907 ( -4.778 24.491 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 3.651 7.406 0.000) 8.257 2.302 ( 5.511 8.600 0.000) 10.214 2.325 ( 0.017 6.485 0.000) 6.485 2.451 ( 3.828 2.958 0.000) 4.838 2.593 ( 1.022 20.650 0.000) 20.675 2.668 ( 0.408 4.236 0.000) 4.256 2.956 ( 2.844 8.006 0.000) 8.496 2.998 ( -2.674 2.443 0.000) 3.622 3.083 ( -2.554 1.231 0.000) 2.836 4.608 ( 4.100 13.484 0.000) 14.094 5.004 ( 1.036 -6.864 0.000) 6.942 5.303 ( 4.533 1.471 0.000) 4.766 7.987 ( -4.749 2.109 0.000) 5.196 9.655 ( 20.223 -42.668 0.000) 47.218 10.004 ( 18.513 -32.348 0.000) 37.271 10.215 ( -15.889 -46.254 0.000) 48.907 11.015 ( -14.035 -51.399 0.000) 53.281 11.713 ( -4.252 -18.411 0.000) 18.895 11.887 ( -4.989 -6.045 0.000) 7.838 12.579 ( 0.234 16.274 0.000) 16.275 12.674 ( 0.124 -12.056 0.000) 12.056 14.898 ( -0.498 12.047 0.000) 12.057 15.180 ( 2.307 23.527 0.000) 23.640 15.839 ( -1.851 26.043 0.000) 26.109 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 16.531 16.531 0.000) 23.379 1.662 ( 14.989 14.989 0.000) 21.197 2.379 ( 4.783 4.783 0.000) 6.764 2.388 ( 1.335 1.335 0.000) 1.888 2.455 ( 4.028 4.028 0.000) 5.697 2.653 ( 6.657 6.657 0.000) 9.415 2.788 ( 13.039 13.039 0.000) 18.440 2.821 ( 0.693 0.693 0.000) 0.981 3.372 ( 4.742 4.742 0.000) 6.706 4.419 ( 14.763 14.763 0.000) 20.877 4.507 ( 13.561 13.561 0.000) 19.179 5.022 ( -7.146 -7.146 0.000) 10.105 8.069 ( -11.677 -11.677 0.000) 16.514 8.346 ( -4.869 -4.869 0.000) 6.886 8.817 ( -13.502 -13.502 0.000) 19.095 10.293 ( -4.820 -4.820 0.000) 6.816 11.488 ( -20.784 -20.784 0.000) 29.394 12.249 ( -22.455 -22.455 0.000) 31.756 12.448 ( -11.142 -11.142 0.000) 15.757 12.519 ( -1.688 -1.688 0.000) 2.387 12.592 ( 8.531 8.531 0.000) 12.065 15.006 ( 17.607 17.607 0.000) 24.900 15.069 ( -0.766 -0.766 0.000) 1.084 16.293 ( 5.459 5.459 0.000) 7.720 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 18.134 14.802 0.000) 23.408 1.992 ( 17.024 10.958 0.000) 20.246 2.405 ( 0.686 1.209 0.000) 1.390 2.427 ( 1.332 7.272 0.000) 7.393 2.568 ( 5.915 0.131 0.000) 5.917 2.758 ( 5.344 11.112 0.000) 12.330 2.855 ( 2.908 1.317 0.000) 3.192 3.053 ( 11.217 10.496 0.000) 15.362 3.388 ( -2.312 7.515 0.000) 7.863 4.622 ( 9.494 19.641 0.000) 21.815 4.872 ( 18.419 5.272 0.000) 19.158 4.892 ( -5.323 -7.043 0.000) 8.828 7.994 ( 4.063 -23.621 0.000) 23.968 8.419 ( 11.815 -23.209 0.000) 26.043 8.510 ( -16.599 -16.038 0.000) 23.081 10.184 ( -7.467 -14.767 0.000) 16.548 11.071 ( -21.701 -28.078 0.000) 35.487 11.789 ( -22.868 -26.317 0.000) 34.865 12.197 ( -14.222 -8.385 0.000) 16.510 12.462 ( -3.758 -12.129 0.000) 12.698 12.732 ( 5.506 9.653 0.000) 11.113 15.079 ( 1.579 5.873 0.000) 6.082 15.308 ( 12.773 18.516 0.000) 22.494 16.334 ( -0.480 11.593 0.000) 11.603 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 11.521 10.522 0.000) 15.603 2.305 ( 15.835 13.540 0.000) 20.834 2.424 ( 1.797 1.449 0.000) 2.308 2.449 ( 0.912 6.940 0.000) 7.000 2.665 ( 3.788 0.446 0.000) 3.815 2.858 ( 4.394 11.056 0.000) 11.897 2.935 ( 5.010 1.723 0.000) 5.298 3.189 ( 2.379 13.720 0.000) 13.925 3.313 ( -4.688 9.166 0.000) 10.295 4.795 ( 7.624 17.501 0.000) 19.089 4.832 ( -0.772 -8.638 0.000) 8.673 5.182 ( 12.528 4.034 0.000) 13.162 8.099 ( -5.632 -7.769 0.000) 9.595 8.331 ( 11.279 -41.757 0.000) 43.253 8.787 ( 24.704 -33.440 0.000) 41.576 9.933 ( -19.387 -22.918 0.000) 30.018 10.616 ( -25.057 -34.606 0.000) 42.725 11.408 ( -14.403 -29.376 0.000) 32.717 11.908 ( -13.903 -9.881 0.000) 17.057 12.395 ( -2.747 -17.734 0.000) 17.946 12.813 ( 2.841 10.581 0.000) 10.956 15.120 ( 2.219 10.828 0.000) 11.053 15.506 ( 7.401 18.714 0.000) 20.125 16.302 ( -2.173 15.440 0.000) 15.592 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 0.601 2.975 0.000) 3.035 2.432 ( 3.920 10.304 0.000) 11.025 2.460 ( 0.108 7.498 0.000) 7.499 2.593 ( 8.892 11.702 0.000) 14.697 2.715 ( 1.227 1.070 0.000) 1.628 2.912 ( 0.834 8.578 0.000) 8.618 3.035 ( 4.162 0.861 0.000) 4.250 3.176 ( -1.941 18.192 0.000) 18.295 3.223 ( -3.700 11.075 0.000) 11.677 4.840 ( 0.739 -9.669 0.000) 9.697 4.903 ( 2.983 15.871 0.000) 16.149 5.351 ( 4.408 3.465 0.000) 5.607 7.936 ( -5.330 -9.905 0.000) 11.248 8.792 ( 29.162 -43.187 0.000) 52.111 9.336 ( 28.051 -33.713 0.000) 43.857 9.428 ( -29.906 -29.920 0.000) 42.303 10.083 ( -27.140 -41.518 0.000) 49.601 11.236 ( -3.800 -29.679 0.000) 29.922 11.704 ( -5.690 -12.263 0.000) 13.519 12.358 ( -0.924 -19.917 0.000) 19.939 12.849 ( 0.876 10.990 0.000) 11.025 15.154 ( 0.980 13.307 0.000) 13.343 15.602 ( 2.382 18.692 0.000) 18.843 16.267 ( -1.043 17.216 0.000) 17.248 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 14.467 14.467 0.000) 20.459 2.271 ( 16.587 16.587 0.000) 23.457 2.427 ( 1.066 1.066 0.000) 1.507 2.551 ( 3.829 3.829 0.000) 5.415 2.584 ( 2.805 2.805 0.000) 3.967 2.899 ( 3.189 3.189 0.000) 4.510 2.915 ( 6.310 6.310 0.000) 8.924 3.308 ( 13.189 13.189 0.000) 18.652 3.474 ( 1.378 1.378 0.000) 1.948 4.751 ( -6.725 -6.725 0.000) 9.511 4.966 ( 12.504 12.504 0.000) 17.683 5.022 ( 11.717 11.717 0.000) 16.570 7.644 ( -9.356 -9.356 0.000) 13.232 8.148 ( -3.464 -3.464 0.000) 4.899 8.179 ( -18.136 -18.136 0.000) 25.648 9.931 ( -12.104 -12.104 0.000) 17.117 10.528 ( -26.989 -26.989 0.000) 38.168 11.234 ( -28.520 -28.520 0.000) 40.334 12.012 ( -11.562 -11.562 0.000) 16.351 12.175 ( -14.955 -14.955 0.000) 21.150 12.888 ( 6.104 6.104 0.000) 8.632 15.208 ( 6.778 6.778 0.000) 9.585 15.618 ( 12.873 12.873 0.000) 18.205 16.483 ( 4.138 4.138 0.000) 5.851 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 0.952 1.409 0.000) 1.700 2.511 ( 10.038 11.670 0.000) 15.394 2.582 ( 1.868 6.944 0.000) 7.191 2.595 ( 15.672 15.030 0.000) 21.715 2.672 ( 4.123 0.418 0.000) 4.144 2.976 ( 4.370 2.555 0.000) 5.062 3.019 ( 3.769 6.957 0.000) 7.912 3.464 ( -1.736 5.817 0.000) 6.071 3.514 ( 6.905 16.920 0.000) 18.275 4.651 ( -2.969 -9.352 0.000) 9.812 5.124 ( 5.976 15.349 0.000) 16.471 5.282 ( 11.308 5.711 0.000) 12.668 7.636 ( 4.975 -26.667 0.000) 27.127 7.855 ( -10.213 -16.689 0.000) 19.566 8.287 ( 16.917 -15.697 0.000) 23.078 9.613 ( -22.434 -10.136 0.000) 24.618 9.992 ( -28.083 -28.685 0.000) 40.143 10.758 ( -17.372 -35.723 0.000) 39.723 11.695 ( -17.896 -11.196 0.000) 21.110 11.976 ( -6.103 -24.235 0.000) 24.991 12.977 ( 3.102 6.230 0.000) 6.960 15.329 ( 5.219 9.992 0.000) 11.273 15.815 ( 7.241 12.620 0.000) 14.550 16.523 ( 0.510 7.447 0.000) 7.464 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 0.400 1.551 0.000) 1.602 2.575 ( 0.421 5.669 0.000) 5.685 2.674 ( 3.333 10.872 0.000) 11.372 2.731 ( 1.742 2.077 0.000) 2.711 2.856 ( 9.585 14.146 0.000) 17.087 3.043 ( -1.390 6.925 0.000) 7.063 3.052 ( 2.559 1.156 0.000) 2.807 3.429 ( -1.279 9.140 0.000) 9.229 3.581 ( 0.828 20.291 0.000) 20.308 4.630 ( 0.115 -11.337 0.000) 11.338 5.208 ( 2.260 14.397 0.000) 14.573 5.435 ( 4.011 4.788 0.000) 6.246 7.552 ( -5.653 -26.518 0.000) 27.114 8.042 ( 17.431 -31.131 0.000) 35.679 8.763 ( 29.273 -22.448 0.000) 36.890 9.098 ( -23.665 -5.612 0.000) 24.321 9.405 ( -31.173 -27.370 0.000) 41.484 10.564 ( -3.854 -37.830 0.000) 38.026 11.424 ( -7.816 -15.532 0.000) 17.388 11.898 ( -1.943 -26.351 0.000) 26.423 13.016 ( 0.936 6.217 0.000) 6.287 15.402 ( 1.933 11.450 0.000) 11.612 15.908 ( 2.294 12.405 0.000) 12.615 16.523 ( -0.183 9.109 0.000) 9.111 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 1.050 1.050 0.000) 1.485 2.653 ( 2.920 2.920 0.000) 4.129 2.677 ( 1.796 1.796 0.000) 2.540 2.781 ( 10.181 10.181 0.000) 14.398 2.887 ( 13.992 13.992 0.000) 19.788 3.031 ( 2.841 2.841 0.000) 4.018 3.146 ( 5.476 5.476 0.000) 7.745 3.544 ( 2.587 2.587 0.000) 3.658 3.801 ( 11.307 11.307 0.000) 15.990 4.484 ( -6.835 -6.835 0.000) 9.666 5.373 ( 7.895 7.895 0.000) 11.165 5.397 ( 7.190 7.190 0.000) 10.168 7.256 ( -14.034 -14.034 0.000) 19.848 7.579 ( -7.060 -7.060 0.000) 9.985 8.200 ( 6.611 6.611 0.000) 9.349 9.439 ( -11.708 -11.708 0.000) 16.557 9.474 ( -24.566 -24.566 0.000) 34.741 10.086 ( -28.163 -28.163 0.000) 39.829 11.478 ( -18.230 -18.230 0.000) 25.780 11.496 ( -14.722 -14.722 0.000) 20.820 13.066 ( 3.030 3.030 0.000) 4.285 15.498 ( 6.877 6.877 0.000) 9.726 16.006 ( 6.948 6.948 0.000) 9.826 16.617 ( 2.638 2.638 0.000) 3.731 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.404 1.000 0.000) 1.079 2.669 ( 0.165 3.766 0.000) 3.769 2.720 ( 1.355 0.089 0.000) 1.357 2.924 ( 3.684 10.451 0.000) 11.081 3.079 ( 1.592 1.381 0.000) 2.107 3.115 ( 8.167 10.636 0.000) 13.410 3.208 ( 0.200 9.962 0.000) 9.964 3.575 ( 0.702 5.667 0.000) 5.710 3.933 ( 2.371 14.844 0.000) 15.033 4.407 ( -1.204 -10.865 0.000) 10.932 5.450 ( 1.850 9.846 0.000) 10.018 5.526 ( 3.614 4.081 0.000) 5.451 7.043 ( -6.357 -22.537 0.000) 23.416 7.614 ( 6.245 -11.580 0.000) 13.157 8.495 ( 20.907 -4.964 0.000) 21.488 8.997 ( -23.921 -14.346 0.000) 27.893 9.083 ( -17.233 1.706 0.000) 17.317 9.793 ( -4.322 -38.458 0.000) 38.700 11.125 ( -10.468 -13.765 0.000) 17.293 11.358 ( -3.643 -26.872 0.000) 27.117 13.103 ( 0.882 2.921 0.000) 3.051 15.592 ( 2.435 7.580 0.000) 7.962 16.095 ( 2.176 6.756 0.000) 7.098 16.645 ( 0.538 3.787 0.000) 3.825 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 0.353 0.353 0.000) 0.500 2.719 ( 0.807 0.807 0.000) 1.142 2.722 ( 0.531 0.531 0.000) 0.750 3.070 ( 3.832 3.832 0.000) 5.419 3.101 ( 0.774 0.774 0.000) 1.095 3.248 ( 3.281 3.281 0.000) 4.641 3.394 ( 6.480 6.480 0.000) 9.164 3.650 ( 1.955 1.955 0.000) 2.765 4.137 ( 4.859 4.859 0.000) 6.872 4.237 ( -4.719 -4.719 0.000) 6.674 5.582 ( 2.706 2.706 0.000) 3.827 5.586 ( 2.378 2.378 0.000) 3.363 6.726 ( -8.644 -8.644 0.000) 12.224 7.553 ( 2.165 2.165 0.000) 3.061 8.497 ( 2.258 2.258 0.000) 3.194 8.822 ( -4.008 -4.008 0.000) 5.669 9.094 ( -4.898 -4.898 0.000) 6.927 9.191 ( -14.225 -14.225 0.000) 20.117 10.916 ( -8.324 -8.324 0.000) 11.771 10.943 ( -10.427 -10.427 0.000) 14.746 13.139 ( 0.825 0.825 0.000) 1.167 15.693 ( 2.638 2.638 0.000) 3.731 16.181 ( 2.105 2.105 0.000) 2.977 16.688 ( 0.943 0.943 0.000) 1.333 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -0.000 -0.000 15.344) 15.344 0.365 ( 0.000 0.000 15.344) 15.344 0.655 ( 0.000 0.000 27.774) 27.774 1.680 ( 0.000 0.000 -5.793) 5.793 1.680 ( 0.000 0.000 -5.793) 5.793 2.052 ( 0.000 0.000 1.616) 1.616 2.052 ( 0.000 -0.000 1.616) 1.616 3.041 ( 0.000 0.000 -15.981) 15.981 3.234 ( 0.000 0.000 0.233) 0.233 3.234 ( 0.000 0.000 0.233) 0.233 3.719 ( -0.000 0.000 8.405) 8.405 5.919 ( 0.000 0.000 0.077) 0.077 8.468 ( 0.000 0.000 0.980) 0.980 8.468 ( 0.000 0.000 0.980) 0.980 8.924 ( -0.000 0.000 -1.198) 1.198 8.924 ( -0.000 -0.000 -1.198) 1.198 9.443 ( 0.000 0.000 0.426) 0.426 12.494 ( -0.000 -0.000 -0.260) 0.260 13.405 ( 0.000 0.000 0.477) 0.477 13.405 ( 0.000 0.000 0.477) 0.477 13.580 ( 0.000 0.000 -0.329) 0.329 13.580 ( 0.000 0.000 -0.329) 0.329 15.363 ( 0.000 0.000 3.199) 3.199 15.744 ( 0.000 -0.000 -0.409) 0.409 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 6.124 0.000 16.229) 17.346 0.684 ( 23.819 0.000 7.783) 25.059 0.980 ( 33.179 0.000 7.941) 34.116 1.715 ( 3.380 0.000 -5.373) 6.348 1.843 ( 14.516 0.000 -3.506) 14.933 2.062 ( 0.977 0.000 1.514) 1.802 2.222 ( 10.762 0.000 -4.290) 11.586 2.722 ( -12.214 0.000 -0.192) 12.216 3.227 ( -0.676 0.000 0.200) 0.705 3.345 ( 0.872 0.000 2.090) 2.265 3.675 ( 7.753 0.000 1.346) 7.869 5.778 ( -10.948 0.000 2.064) 11.140 8.590 ( 12.151 0.000 0.943) 12.187 9.041 ( 11.667 0.000 -1.127) 11.721 9.055 ( 9.895 0.000 0.742) 9.922 9.439 ( 1.499 0.000 0.241) 1.518 10.230 ( 87.666 0.000 -57.247) 104.702 12.457 ( -3.452 0.000 -0.504) 3.488 13.225 ( -18.344 0.000 23.556) 29.856 13.379 ( -2.591 0.000 0.399) 2.622 13.541 ( -3.937 0.000 -0.263) 3.946 13.644 ( 9.200 0.000 -0.356) 9.207 15.282 ( -4.995 0.000 -15.081) 15.887 15.681 ( -5.541 0.000 -1.061) 5.642 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 15.139 0.000 6.766) 16.582 1.149 ( 22.172 0.000 3.981) 22.527 1.658 ( 32.540 0.000 -1.242) 32.563 1.801 ( 5.063 0.000 -4.290) 6.637 2.088 ( 1.632 0.000 1.216) 2.035 2.163 ( 15.320 0.000 0.775) 15.339 2.386 ( 6.687 0.000 -4.511) 8.066 2.645 ( 2.985 0.000 1.689) 3.430 3.208 ( -1.273 0.000 0.116) 1.279 3.329 ( -0.106 0.000 2.192) 2.195 3.971 ( 19.487 0.000 -2.702) 19.673 5.530 ( -13.329 0.000 2.244) 13.517 8.931 ( 21.899 0.000 0.838) 21.915 9.086 ( -7.945 0.000 3.798) 8.806 9.371 ( 21.341 0.000 -0.922) 21.361 9.647 ( 18.801 0.000 0.358) 18.805 11.328 ( 33.421 0.000 -29.259) 44.418 12.371 ( -5.019 0.000 -0.237) 5.025 12.826 ( -19.749 0.000 23.869) 30.980 13.303 ( -5.146 0.000 0.183) 5.149 13.425 ( -7.912 0.000 -0.082) 7.913 13.877 ( 13.120 0.000 5.529) 14.238 15.204 ( -3.624 0.000 -19.416) 19.752 15.536 ( -9.081 0.000 -4.714) 10.232 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 19.960 0.000 2.214) 20.083 1.537 ( 17.082 0.000 2.263) 17.231 1.902 ( 4.938 0.000 -2.882) 5.718 2.123 ( 1.794 0.000 0.756) 1.947 2.175 ( 17.353 0.000 -6.073) 18.385 2.364 ( 7.505 0.000 2.179) 7.815 2.522 ( 4.828 0.000 -3.861) 6.182 2.805 ( 12.474 0.000 6.351) 13.998 3.178 ( -1.685 0.000 0.017) 1.686 3.403 ( 8.859 0.000 -1.028) 8.918 4.385 ( 21.550 0.000 -2.427) 21.686 5.289 ( -10.307 0.000 2.100) 10.518 8.826 ( -17.242 0.000 4.030) 17.707 9.424 ( 27.366 0.000 0.681) 27.374 9.860 ( 27.731 0.000 -0.614) 27.738 10.048 ( 20.172 0.000 1.003) 20.197 11.766 ( 13.175 0.000 -10.208) 16.667 12.248 ( -8.867 0.000 5.258) 10.309 12.527 ( -7.876 0.000 4.660) 9.152 13.178 ( -7.588 0.000 -0.133) 7.589 13.229 ( -11.932 0.000 0.163) 11.933 14.132 ( 12.346 0.000 7.485) 14.438 15.108 ( -6.776 0.000 -7.218) 9.900 15.340 ( -10.130 0.000 -9.659) 13.997 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 20.816 0.000 1.525) 20.871 1.822 ( 11.908 0.000 1.202) 11.968 1.989 ( 3.774 0.000 -1.447) 4.042 2.155 ( 1.452 0.000 0.229) 1.470 2.328 ( 2.537 0.000 -1.900) 3.169 2.527 ( 3.092 0.000 -4.454) 5.422 2.563 ( 3.561 0.000 -1.155) 3.744 3.037 ( 8.852 0.000 7.699) 11.731 3.144 ( -1.772 0.000 -0.057) 1.773 3.678 ( 17.370 0.000 -4.204) 17.872 4.789 ( 18.840 0.000 -1.709) 18.917 5.150 ( -3.483 0.000 1.859) 3.948 8.444 ( -20.546 0.000 1.533) 20.603 9.975 ( 27.586 0.000 0.515) 27.591 10.410 ( 16.217 0.000 0.602) 16.228 10.439 ( 30.558 0.000 -0.246) 30.559 11.897 ( 1.518 0.000 -1.006) 1.821 12.029 ( -11.114 0.000 4.456) 11.974 12.529 ( 5.224 0.000 -4.253) 6.736 12.951 ( -16.093 0.000 0.319) 16.096 13.011 ( -9.420 0.000 -0.413) 9.429 14.349 ( 9.393 0.000 7.397) 11.956 14.932 ( -10.409 0.000 -0.183) 10.411 15.161 ( -7.964 0.000 -9.171) 12.146 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 18.061 0.000 2.734) 18.266 2.011 ( 7.403 0.000 0.411) 7.415 2.049 ( 2.251 0.000 -0.265) 2.266 2.176 ( 0.595 0.000 -0.164) 0.617 2.360 ( 1.336 0.000 -1.219) 1.808 2.500 ( -2.394 0.000 -0.163) 2.400 2.649 ( 2.560 0.000 -6.470) 6.958 3.112 ( -1.397 0.000 -0.090) 1.400 3.129 ( 0.955 0.000 7.683) 7.742 4.006 ( 14.370 0.000 -6.982) 15.976 5.103 ( 12.109 0.000 -0.836) 12.138 5.146 ( 2.792 0.000 2.342) 3.644 8.061 ( -17.103 0.000 -2.817) 17.334 10.473 ( 21.912 0.000 0.399) 21.915 10.677 ( 10.699 0.000 0.282) 10.702 11.043 ( 30.319 0.000 0.133) 30.319 11.811 ( -7.608 0.000 0.538) 7.627 11.927 ( -0.569 0.000 1.056) 1.200 12.592 ( -20.334 0.000 0.445) 20.339 12.644 ( 5.315 0.000 -2.271) 5.780 12.822 ( -9.275 0.000 -0.743) 9.305 14.493 ( 5.102 0.000 6.514) 8.275 14.738 ( -8.394 0.000 -0.149) 8.396 15.025 ( -5.685 0.000 -4.290) 7.122 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 0.732 0.000 0.390) 0.830 2.117 ( 3.373 0.000 -0.273) 3.384 2.173 ( 7.734 0.000 5.434) 9.452 2.175 ( -0.690 0.000 -0.124) 0.701 2.397 ( 2.764 0.000 -1.464) 3.127 2.454 ( -2.319 0.000 0.020) 2.319 2.665 ( -0.396 0.000 -8.278) 8.288 3.092 ( -0.540 0.000 -0.093) 0.548 3.113 ( -1.283 0.000 7.092) 7.207 4.205 ( 5.277 0.000 -8.734) 10.204 5.191 ( 1.830 0.000 3.480) 3.932 5.279 ( 4.454 0.000 -0.534) 4.486 7.816 ( -6.749 0.000 -6.195) 9.161 10.789 ( 8.929 0.000 0.372) 8.936 10.823 ( 3.849 0.000 0.445) 3.875 11.617 ( 27.260 0.000 0.546) 27.265 11.704 ( -2.916 0.000 -2.099) 3.593 11.923 ( -0.019 0.000 2.403) 2.403 12.154 ( -23.704 0.000 0.309) 23.706 12.677 ( -4.426 0.000 -0.960) 4.529 12.717 ( 1.893 0.000 -0.615) 1.991 14.556 ( 1.634 0.000 5.059) 5.317 14.621 ( -3.411 0.000 -0.550) 3.455 14.947 ( -1.978 0.000 -0.867) 2.160 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 5.333 5.333 12.964) 14.998 0.660 ( 11.333 11.333 8.118) 17.966 1.365 ( 26.900 26.900 2.750) 38.141 1.824 ( 6.751 6.751 -6.336) 11.458 1.905 ( 9.143 9.143 -0.659) 12.947 2.100 ( 2.722 2.722 2.042) 4.358 2.303 ( 6.497 6.497 -4.903) 10.415 2.653 ( -3.252 -3.252 -0.789) 4.666 3.222 ( -4.562 -4.562 2.395) 6.882 3.407 ( 8.448 8.448 0.325) 11.951 3.715 ( 5.751 5.751 -0.453) 8.145 5.692 ( -8.211 -8.211 2.190) 11.818 8.481 ( 0.498 0.498 1.323) 1.499 8.826 ( -5.032 -5.032 -0.143) 7.118 9.402 ( -2.347 -2.347 0.425) 3.347 9.463 ( 22.234 22.234 0.927) 31.457 10.914 ( 44.096 44.096 -44.151) 76.408 12.409 ( -4.559 -4.559 -0.866) 6.505 13.102 ( -13.157 -13.157 29.114) 34.552 13.268 ( -6.790 -6.790 0.370) 9.610 13.433 ( -7.450 -7.450 -0.034) 10.536 13.808 ( 12.120 12.120 2.982) 17.398 15.334 ( 2.203 2.203 -21.779) 22.001 15.648 ( -2.501 -2.501 -4.368) 5.621 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 14.924 6.559 5.083) 17.076 1.046 ( 22.992 -3.517 4.526) 23.696 1.878 ( 22.722 16.086 -0.572) 27.845 1.923 ( 5.155 10.974 -4.704) 13.005 2.146 ( 6.782 4.387 2.000) 8.321 2.193 ( 11.297 3.573 0.604) 11.864 2.416 ( 5.642 2.292 -4.446) 7.540 2.671 ( 4.709 3.488 0.548) 5.886 3.134 ( -3.436 -3.798 1.048) 5.228 3.525 ( 3.641 15.529 0.555) 15.960 3.967 ( 18.757 -0.013 -2.120) 18.877 5.485 ( -11.857 -4.497 2.321) 12.892 8.681 ( 17.880 -17.421 1.066) 24.986 8.822 ( 2.392 -18.411 1.741) 18.647 9.321 ( -3.439 -3.151 0.292) 4.673 9.922 ( 22.739 17.929 1.816) 29.014 11.590 ( 24.673 20.845 -22.182) 39.183 12.297 ( -6.263 -7.352 -1.146) 9.726 12.793 ( -15.923 -3.212 22.149) 27.467 13.139 ( -6.951 -12.510 0.293) 14.315 13.271 ( -9.236 -12.601 0.695) 15.638 14.068 ( 13.750 15.138 6.869) 21.573 15.297 ( -5.718 2.411 -10.342) 12.061 15.605 ( -2.244 9.407 -15.065) 17.902 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 19.570 5.662 1.713) 20.445 1.478 ( 19.849 -3.553 2.168) 20.281 2.016 ( 4.756 9.752 -3.660) 11.450 2.153 ( 5.002 6.637 1.656) 8.474 2.296 ( 5.963 5.803 -2.141) 8.591 2.384 ( 10.724 2.020 0.870) 10.947 2.569 ( 6.701 4.878 -5.243) 9.808 2.813 ( 9.888 1.064 5.428) 11.330 3.102 ( 0.164 -2.845 -0.901) 2.988 3.622 ( 7.748 17.456 -0.675) 19.110 4.379 ( 21.742 -0.351 -1.917) 21.829 5.261 ( -9.993 -2.802 2.128) 10.595 8.759 ( -11.111 -8.424 3.794) 14.450 9.125 ( 25.928 -25.584 0.648) 36.431 9.395 ( 12.651 -25.565 -0.510) 28.528 10.338 ( 19.302 10.563 1.287) 22.041 11.908 ( 7.161 10.478 -7.253) 14.618 12.194 ( -3.417 -5.507 0.353) 6.490 12.531 ( -9.262 1.489 6.456) 11.387 12.986 ( -8.418 -14.970 0.063) 17.175 13.061 ( -12.218 -14.756 1.143) 19.192 14.334 ( 12.973 17.175 7.701) 22.861 15.141 ( -9.452 -0.196 -1.493) 9.572 15.540 ( -4.465 19.212 -15.083) 24.830 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 20.452 4.894 1.241) 21.066 1.811 ( 13.940 -0.275 0.886) 13.971 2.104 ( 4.035 8.985 -2.563) 10.177 2.214 ( 2.040 7.991 1.981) 8.481 2.347 ( 1.264 1.217 -0.912) 1.977 2.565 ( 4.536 0.234 -0.873) 4.625 2.631 ( 2.265 9.129 -4.972) 10.639 3.001 ( 6.736 -3.225 4.326) 8.631 3.123 ( 1.686 -0.181 0.981) 1.959 3.848 ( 14.273 15.177 -3.097) 21.063 4.788 ( 19.046 0.014 -1.368) 19.095 5.122 ( -3.751 -2.823 1.862) 5.051 8.444 ( -18.680 -0.370 1.585) 18.751 9.663 ( 27.876 -28.455 0.395) 39.836 9.744 ( 20.571 -40.112 0.267) 45.080 10.680 ( 15.321 -0.264 -0.048) 15.323 11.918 ( -2.784 -4.609 -1.178) 5.512 12.111 ( -6.177 8.832 3.772) 11.419 12.448 ( -2.185 -6.570 -3.782) 7.890 12.792 ( -14.683 -13.399 1.201) 19.914 12.831 ( -6.140 -12.608 -0.235) 14.026 14.564 ( 10.053 18.696 7.428) 22.490 14.948 ( -9.507 1.306 0.166) 9.598 15.435 ( -5.845 23.532 -9.603) 26.079 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 17.437 4.339 2.139) 18.095 2.029 ( 8.277 2.024 0.038) 8.521 2.173 ( 3.091 8.395 -1.413) 9.057 2.241 ( 0.677 9.594 1.379) 9.716 2.369 ( 1.220 0.724 -1.100) 1.795 2.567 ( -1.750 4.867 -0.232) 5.177 2.696 ( 2.548 5.624 -5.774) 8.454 3.060 ( 0.671 -3.059 0.651) 3.199 3.145 ( -0.477 0.366 5.012) 5.048 4.126 ( 12.525 11.412 -5.541) 17.827 5.099 ( 8.089 -1.149 0.496) 8.185 5.117 ( 6.662 -1.998 1.101) 7.041 8.087 ( -16.206 2.399 -2.504) 16.573 10.144 ( 18.782 -41.449 0.598) 45.510 10.188 ( 24.261 -26.903 0.359) 36.228 10.938 ( 10.711 -16.896 -0.770) 20.020 11.873 ( -1.061 -11.308 0.372) 11.364 11.988 ( -5.421 10.326 1.049) 11.709 12.310 ( -11.639 -22.071 -1.524) 24.999 12.494 ( -14.792 -5.728 1.024) 15.895 12.792 ( 1.154 -4.040 -0.883) 4.293 14.716 ( 4.361 17.830 5.600) 19.191 14.792 ( -5.040 6.866 1.183) 8.599 15.325 ( -4.894 25.489 -5.172) 26.464 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 2.938 2.620 -0.916) 4.042 2.179 ( 4.542 4.571 1.007) 6.522 2.238 ( 2.064 6.203 2.332) 6.941 2.243 ( 1.319 11.630 1.360) 11.783 2.412 ( 3.444 1.285 -0.908) 3.787 2.526 ( -2.359 6.144 -1.101) 6.673 2.717 ( -0.055 5.755 -6.475) 8.664 3.068 ( 0.596 -1.874 0.216) 1.978 3.108 ( -2.325 -0.674 5.264) 5.794 4.302 ( 4.737 9.440 -7.073) 12.711 5.154 ( 1.708 -3.785 3.295) 5.301 5.282 ( 4.534 0.412 -0.443) 4.574 7.854 ( -6.440 3.598 -5.660) 9.298 10.426 ( 8.220 -33.598 0.279) 34.590 10.558 ( 11.214 -21.761 0.444) 24.485 11.090 ( 4.232 -38.968 -0.368) 39.199 11.894 ( 3.202 -14.006 0.884) 14.394 11.917 ( -1.212 0.036 -0.159) 1.223 12.064 ( -11.237 -31.882 -0.244) 33.805 12.256 ( -7.617 13.725 0.400) 15.702 12.820 ( 0.918 -2.795 -0.509) 2.985 14.690 ( -2.004 7.408 -0.960) 7.734 14.806 ( 1.571 20.859 6.826) 22.004 15.257 ( -1.842 26.318 -2.793) 26.530 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 13.815 13.815 2.415) 19.686 1.143 ( 13.087 13.087 4.276) 18.995 2.120 ( 6.741 6.741 -5.382) 10.948 2.181 ( 12.807 12.807 0.644) 18.123 2.250 ( 6.683 6.683 1.665) 9.597 2.318 ( 9.235 9.235 1.056) 13.104 2.458 ( 3.478 3.478 -2.092) 5.346 2.776 ( 5.120 5.120 -0.055) 7.241 3.097 ( 0.762 0.762 -2.237) 2.483 3.854 ( 13.552 13.552 0.398) 19.169 4.024 ( 9.859 9.859 -1.411) 14.013 5.356 ( -8.352 -8.352 2.381) 12.050 8.479 ( -1.165 -1.165 1.451) 2.195 8.531 ( -9.733 -9.733 1.554) 13.851 9.224 ( -7.145 -7.145 0.261) 10.108 10.221 ( 12.005 12.005 3.211) 17.279 11.985 ( 17.268 17.268 -12.627) 27.492 12.100 ( -11.624 -11.624 -1.851) 16.543 12.712 ( -4.773 -4.773 15.589) 16.988 12.904 ( -10.980 -10.980 0.571) 15.539 12.993 ( -14.909 -14.909 0.465) 21.090 14.391 ( 16.867 16.867 7.777) 25.090 15.239 ( -6.050 -6.050 -1.581) 8.700 15.823 ( 9.223 9.223 -19.537) 23.491 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 18.171 12.077 0.925) 21.838 1.485 ( 19.483 5.396 2.599) 20.383 2.202 ( 3.055 8.613 -3.358) 9.737 2.335 ( 3.391 4.162 -0.136) 5.370 2.408 ( 6.273 7.414 1.235) 9.790 2.436 ( 6.133 8.285 1.106) 10.367 2.661 ( 13.014 3.595 -1.777) 13.618 2.831 ( 2.121 -0.149 2.055) 2.957 3.149 ( 2.940 7.286 -4.859) 9.238 4.016 ( 7.842 21.656 -0.316) 23.034 4.389 ( 21.841 1.945 -0.816) 21.943 5.179 ( -8.867 -5.568 2.165) 10.692 8.442 ( -0.624 -21.092 2.538) 21.254 8.623 ( 14.583 -21.544 0.877) 26.030 9.045 ( -9.783 -11.437 -0.219) 15.052 10.405 ( 7.054 -2.282 2.297) 7.761 11.846 ( -12.999 -16.335 -1.861) 20.959 12.254 ( 8.309 10.619 -5.626) 14.610 12.573 ( -11.662 -1.020 4.183) 12.431 12.703 ( -9.233 -13.661 0.645) 16.501 12.734 ( -8.426 -14.123 3.533) 16.820 14.711 ( 15.254 19.739 7.390) 26.018 15.107 ( -6.746 -2.311 0.086) 7.132 15.927 ( 1.644 17.110 -13.990) 22.163 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 19.500 10.542 0.668) 22.177 1.849 ( 16.402 4.728 0.888) 17.093 2.258 ( 2.695 7.492 -2.102) 8.235 2.369 ( 0.811 1.187 -0.870) 1.681 2.490 ( 3.896 16.526 2.539) 17.168 2.573 ( 5.424 1.125 0.255) 5.545 2.794 ( 2.486 5.206 -2.766) 6.398 2.956 ( 7.696 0.077 1.125) 7.778 3.179 ( 0.211 6.129 -2.069) 6.473 4.208 ( 11.025 20.246 -1.688) 23.115 4.802 ( 19.285 1.797 -0.597) 19.377 5.040 ( -4.467 -5.326 1.876) 7.200 8.382 ( -8.875 -8.565 1.995) 12.494 8.960 ( 7.314 -35.374 -0.707) 36.129 9.015 ( 21.872 -33.927 0.465) 40.369 10.499 ( 2.039 -15.038 0.230) 15.178 11.594 ( -12.729 -24.986 -1.263) 28.070 12.201 ( -14.701 -8.770 0.919) 17.143 12.320 ( -11.478 -6.783 -1.962) 13.476 12.591 ( -0.902 -4.056 1.373) 4.376 12.660 ( -1.205 -1.851 1.492) 2.666 14.958 ( 4.031 13.351 3.374) 14.348 15.010 ( 2.669 11.374 3.488) 12.193 15.910 ( -2.699 21.972 -8.670) 23.775 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 16.681 9.488 0.907) 19.211 2.108 ( 9.794 6.276 -0.484) 11.642 2.306 ( 2.178 6.829 -0.580) 7.191 2.387 ( 1.373 1.271 -1.076) 2.158 2.553 ( 2.302 16.743 0.806) 16.920 2.646 ( 2.122 4.759 0.215) 5.215 2.847 ( 3.011 6.855 -2.837) 8.007 3.034 ( 0.681 1.839 -0.853) 2.139 3.164 ( -2.007 2.695 1.663) 3.749 4.418 ( 9.486 17.327 -3.070) 19.991 5.010 ( 1.000 -6.480 2.152) 6.901 5.125 ( 13.020 1.689 -0.359) 13.134 8.133 ( -13.396 1.373 -1.648) 13.566 9.239 ( 19.756 -48.125 0.394) 52.023 9.520 ( 27.119 -38.150 0.241) 46.807 10.455 ( -7.341 -28.678 -0.834) 29.614 11.326 ( -15.110 -36.622 -0.680) 39.623 11.894 ( -13.634 -18.202 0.560) 22.749 12.074 ( -12.167 -7.147 0.047) 14.111 12.593 ( 0.033 11.541 1.734) 11.670 12.659 ( 0.520 -8.658 -0.674) 8.699 14.912 ( -2.261 8.818 -0.666) 9.128 15.169 ( 6.856 22.362 6.706) 24.332 15.846 ( -3.287 24.672 -5.310) 25.450 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 3.100 7.172 -1.575) 7.970 2.290 ( 3.205 7.106 -0.535) 7.814 2.346 ( 1.517 5.009 1.104) 5.349 2.461 ( 6.272 4.576 0.843) 7.810 2.579 ( 0.436 15.332 -1.266) 15.390 2.659 ( -0.712 10.341 -0.091) 10.366 2.892 ( 0.952 10.794 -3.013) 11.247 3.036 ( 0.850 -0.869 -0.634) 1.371 3.100 ( -3.681 0.895 2.714) 4.660 4.553 ( 3.679 15.328 -3.959) 16.253 5.044 ( 1.433 -7.235 2.789) 7.886 5.301 ( 4.592 1.648 -0.198) 4.883 7.934 ( -5.652 3.370 -4.145) 7.776 9.658 ( 19.838 -42.696 0.252) 47.080 10.008 ( 18.572 -32.485 0.310) 37.421 10.211 ( -15.316 -46.510 -0.383) 48.969 11.011 ( -13.907 -50.793 -0.295) 52.663 11.712 ( -4.517 -18.136 -0.054) 18.691 11.900 ( -4.689 -6.585 1.000) 8.145 12.592 ( -0.053 16.605 1.026) 16.637 12.666 ( 0.161 -12.156 -0.669) 12.175 14.886 ( -0.551 11.987 -0.984) 12.040 15.258 ( 2.223 22.915 6.563) 23.939 15.797 ( -1.365 25.863 -3.741) 26.168 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 16.309 16.309 0.418) 23.069 1.690 ( 14.547 14.547 2.365) 20.708 2.344 ( 5.024 5.024 -2.972) 7.701 2.374 ( 1.303 1.303 -1.096) 2.144 2.468 ( 4.016 4.016 1.016) 5.769 2.697 ( 6.940 6.940 3.639) 10.467 2.780 ( 13.130 13.130 -0.604) 18.579 2.822 ( 0.127 0.127 0.461) 0.495 3.289 ( 4.893 4.893 -7.088) 9.906 4.423 ( 14.735 14.735 0.326) 20.841 4.498 ( 13.607 13.607 -0.665) 19.255 5.049 ( -7.246 -7.246 2.083) 10.457 8.091 ( -11.990 -11.990 1.685) 17.039 8.354 ( -5.117 -5.117 0.705) 7.270 8.816 ( -13.610 -13.610 -0.133) 19.248 10.316 ( -5.563 -5.563 1.844) 8.080 11.469 ( -20.410 -20.410 -1.512) 28.904 12.254 ( -22.579 -22.579 0.444) 31.934 12.412 ( 2.894 2.894 -5.240) 6.649 12.459 ( -11.166 -11.166 0.859) 15.815 12.710 ( 3.745 3.745 6.086) 8.069 15.052 ( 5.547 5.547 2.237) 8.157 15.100 ( 10.704 10.704 4.455) 15.780 16.172 ( 7.786 7.786 -10.224) 15.026 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 18.002 14.548 0.180) 23.147 2.007 ( 16.202 11.174 1.286) 19.723 2.395 ( 0.862 1.438 -0.840) 1.875 2.406 ( 2.208 7.150 -1.886) 7.717 2.571 ( 5.402 0.326 0.464) 5.432 2.796 ( 4.800 9.925 2.623) 11.333 2.844 ( 2.593 2.550 -0.196) 3.642 3.050 ( 11.265 10.206 -0.117) 15.201 3.324 ( -0.908 6.860 -5.525) 8.854 4.613 ( 8.887 20.227 -0.607) 22.101 4.870 ( 18.182 4.966 -0.103) 18.849 4.918 ( -4.977 -6.653 1.873) 8.517 8.010 ( 3.770 -24.635 1.299) 24.956 8.419 ( 10.228 -22.606 0.143) 24.812 8.507 ( -15.624 -16.158 -0.405) 22.480 10.190 ( -8.283 -14.547 0.514) 16.747 11.060 ( -21.220 -27.661 -0.816) 34.872 11.794 ( -22.882 -26.630 0.350) 35.112 12.194 ( -14.352 -7.565 -0.259) 16.226 12.428 ( -1.907 -11.872 -2.223) 12.228 12.787 ( 3.610 8.573 3.888) 10.083 15.071 ( 1.309 5.671 -0.451) 5.837 15.378 ( 12.389 17.841 5.903) 22.508 16.254 ( 1.260 12.750 -6.815) 14.512 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 10.702 10.912 -0.244) 15.286 2.301 ( 14.897 12.825 -0.268) 19.659 2.411 ( 0.865 2.093 -0.864) 2.424 2.453 ( 3.331 6.952 -0.044) 7.709 2.659 ( 3.347 0.951 -0.191) 3.485 2.889 ( 4.270 9.858 2.003) 10.928 2.916 ( 4.576 2.795 -0.902) 5.437 3.185 ( 2.128 13.774 -0.578) 13.949 3.279 ( -3.101 8.023 -2.701) 9.016 4.772 ( 6.463 16.476 -1.159) 17.736 4.863 ( 0.186 -6.896 1.792) 7.128 5.182 ( 12.571 4.183 0.001) 13.249 8.091 ( -7.866 -7.099 -0.591) 10.613 8.328 ( 12.518 -42.311 -0.185) 44.125 8.791 ( 24.679 -33.366 0.277) 41.502 9.927 ( -19.748 -22.427 -0.444) 29.886 10.615 ( -24.628 -34.242 -0.098) 42.179 11.413 ( -14.343 -29.449 0.412) 32.758 11.907 ( -13.710 -10.081 -0.072) 17.017 12.380 ( -2.368 -17.750 -1.125) 17.943 12.843 ( 2.057 10.605 2.316) 11.048 15.107 ( 2.010 10.599 -0.974) 10.832 15.571 ( 7.196 17.939 5.470) 20.088 16.249 ( -1.172 15.936 -4.592) 16.626 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 0.842 3.894 -0.664) 4.039 2.416 ( 3.054 10.220 -1.316) 10.748 2.445 ( 1.040 7.613 -0.961) 7.744 2.612 ( 8.820 10.281 1.190) 13.598 2.698 ( 0.387 2.693 -0.898) 2.865 2.941 ( 0.877 8.574 2.305) 8.921 3.012 ( 4.013 0.964 -1.895) 4.542 3.167 ( -2.140 16.235 -1.261) 16.423 3.215 ( -2.824 11.737 -0.296) 12.075 4.843 ( 1.413 0.493 0.278) 1.522 4.907 ( 2.319 6.381 0.252) 6.794 5.352 ( 4.424 3.588 0.047) 5.696 7.912 ( -5.634 -8.336 -1.893) 10.238 8.788 ( 28.657 -44.031 -0.344) 52.536 9.338 ( 27.435 -33.711 0.184) 43.465 9.421 ( -29.231 -29.668 -0.520) 41.652 10.090 ( -26.718 -41.145 0.524) 49.062 11.241 ( -3.792 -29.312 0.461) 29.560 11.706 ( -5.590 -12.750 0.194) 13.923 12.347 ( -0.899 -20.061 -0.943) 20.103 12.869 ( 0.639 11.296 1.598) 11.426 15.138 ( 0.917 13.070 -1.233) 13.160 15.664 ( 2.309 17.856 5.270) 18.760 16.227 ( -0.719 17.425 -3.543) 17.796 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 14.223 14.223 1.330) 20.159 2.269 ( 16.366 16.366 -0.127) 23.145 2.422 ( 1.348 1.348 -0.409) 1.950 2.523 ( 4.102 4.102 -2.341) 6.256 2.596 ( 2.848 2.848 0.978) 4.145 2.872 ( 3.101 3.101 -2.091) 4.858 2.960 ( 5.752 5.752 3.785) 8.972 3.307 ( 13.257 13.257 -0.130) 18.749 3.413 ( 2.110 2.110 -5.198) 5.994 4.773 ( -6.763 -6.763 1.713) 9.716 4.970 ( 12.488 12.488 0.265) 17.663 5.018 ( 11.750 11.750 -0.386) 16.622 7.644 ( -10.035 -10.035 0.008) 14.192 8.151 ( -4.222 -4.222 0.262) 5.976 8.179 ( -17.241 -17.241 -0.089) 24.383 9.942 ( -11.912 -11.912 0.890) 16.869 10.526 ( -26.615 -26.615 -0.186) 37.640 11.234 ( -28.633 -28.633 -0.033) 40.493 12.017 ( -11.826 -11.826 0.359) 16.728 12.147 ( -14.357 -14.357 -2.171) 20.420 12.927 ( 5.518 5.518 3.000) 8.360 15.194 ( 6.487 6.487 -0.965) 9.224 15.677 ( 12.354 12.354 4.920) 18.151 16.424 ( 5.112 5.112 -4.980) 8.778 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 1.018 1.836 -0.105) 2.102 2.514 ( 8.902 11.179 0.302) 14.293 2.554 ( 7.444 11.139 -1.275) 13.458 2.610 ( 10.289 9.885 -0.243) 14.270 2.675 ( 4.862 2.303 0.817) 5.441 2.951 ( 4.738 2.619 -1.961) 5.758 3.053 ( 3.317 6.818 2.905) 8.119 3.419 ( -0.959 6.086 -3.826) 7.252 3.513 ( 6.928 16.566 -0.067) 17.956 4.670 ( -3.174 -9.566 1.465) 10.185 5.122 ( 5.853 15.709 -0.186) 16.765 5.283 ( 11.418 5.687 0.082) 12.756 7.627 ( 5.190 -26.966 -0.693) 27.469 7.850 ( -10.962 -16.852 -0.367) 20.108 8.293 ( 16.979 -15.537 0.465) 23.019 9.622 ( -22.780 -9.128 0.775) 24.553 9.996 ( -27.789 -28.491 0.327) 39.801 10.761 ( -16.856 -35.816 0.280) 39.585 11.689 ( -18.041 -11.490 -0.480) 21.394 11.961 ( -5.872 -24.146 -1.104) 24.874 13.007 ( 2.746 6.193 2.347) 7.170 15.311 ( 5.005 9.702 -1.422) 11.009 15.866 ( 6.915 11.947 4.227) 14.436 16.480 ( 1.119 7.954 -3.664) 8.829 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.379 2.084 -0.063) 2.119 2.577 ( 0.830 6.002 0.106) 6.060 2.666 ( 3.121 11.915 -0.603) 12.332 2.715 ( 1.644 1.998 -1.245) 2.871 2.865 ( 8.873 13.700 0.700) 16.338 3.035 ( 2.857 1.669 -1.317) 3.561 3.074 ( -1.089 7.033 2.601) 7.577 3.395 ( -0.987 8.953 -2.891) 9.460 3.581 ( 0.834 19.745 -0.035) 19.763 4.646 ( 0.017 -11.876 1.207) 11.937 5.204 ( 2.248 14.836 -0.261) 15.008 5.437 ( 4.024 4.812 0.156) 6.275 7.553 ( -5.588 -25.751 0.058) 26.351 8.017 ( 16.754 -32.200 -1.963) 36.351 8.768 ( 28.935 -22.308 0.372) 36.538 9.104 ( -23.477 -4.639 0.454) 23.935 9.415 ( -30.706 -27.285 0.822) 41.085 10.577 ( -3.556 -37.449 1.049) 37.632 11.418 ( -7.777 -15.873 -0.460) 17.681 11.885 ( -1.970 -26.370 -1.081) 26.466 13.041 ( 0.810 6.403 1.989) 6.754 15.381 ( 1.859 11.145 -1.680) 11.423 15.954 ( 2.182 11.641 3.885) 12.464 16.488 ( 0.021 9.406 -3.007) 9.875 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 1.317 1.317 0.470) 1.920 2.640 ( 3.214 3.214 -0.978) 4.649 2.677 ( 2.172 2.172 0.003) 3.071 2.790 ( 10.301 10.301 0.728) 14.586 2.896 ( 13.897 13.897 0.842) 19.671 3.013 ( 3.535 3.535 -1.474) 5.213 3.175 ( 5.129 5.129 2.557) 7.691 3.504 ( 2.811 2.811 -3.445) 5.261 3.794 ( 10.974 10.974 -0.593) 15.531 4.496 ( -7.298 -7.298 0.940) 10.363 5.375 ( 7.881 7.881 0.208) 11.148 5.397 ( 7.314 7.314 0.011) 10.343 7.253 ( -13.128 -13.128 -0.302) 18.568 7.558 ( -8.543 -8.543 -1.576) 12.184 8.208 ( 6.602 6.602 0.581) 9.355 9.466 ( -11.243 -11.243 2.188) 16.050 9.481 ( -24.408 -24.408 0.574) 34.522 10.090 ( -27.732 -27.732 0.329) 39.220 11.462 ( -18.076 -18.076 -1.343) 25.598 11.490 ( -14.943 -14.943 -0.477) 21.138 13.095 ( 2.963 2.963 2.279) 4.770 15.475 ( 6.648 6.648 -1.864) 9.584 16.046 ( 6.500 6.500 3.287) 9.763 16.582 ( 2.989 2.989 -2.911) 5.133 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 0.475 1.456 0.738) 1.701 2.675 ( 0.752 3.827 0.382) 3.919 2.715 ( 1.179 0.735 -0.370) 1.438 2.926 ( 3.245 11.002 0.177) 11.472 3.072 ( 2.389 2.009 -0.488) 3.159 3.136 ( 8.759 12.199 1.427) 15.086 3.228 ( -0.509 8.578 2.031) 8.830 3.538 ( 0.779 5.584 -3.206) 6.486 3.922 ( 2.283 14.244 -0.929) 14.456 4.409 ( -1.589 -11.658 0.182) 11.767 5.452 ( 1.877 9.972 0.159) 10.149 5.528 ( 3.633 4.108 0.180) 5.487 7.053 ( -6.097 -22.237 0.775) 23.070 7.568 ( 5.448 -12.665 -3.547) 14.236 8.498 ( 20.198 -5.371 0.166) 20.901 9.011 ( -23.172 -13.997 1.085) 27.093 9.109 ( -17.239 2.656 2.075) 17.565 9.815 ( -3.676 -37.961 1.714) 38.177 11.115 ( -10.381 -13.912 -0.852) 17.379 11.345 ( -3.728 -26.780 -1.019) 27.058 13.131 ( 0.849 3.002 2.204) 3.820 15.565 ( 2.350 7.336 -2.132) 7.992 16.128 ( 2.020 6.236 2.794) 7.126 16.615 ( 0.661 4.012 -2.508) 4.777 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 0.520 0.520 1.215) 1.420 2.725 ( 1.159 1.159 0.449) 1.700 2.730 ( 0.660 0.660 0.639) 1.131 3.077 ( 3.774 3.774 0.601) 5.371 3.103 ( 1.184 1.184 0.225) 1.689 3.285 ( 3.317 3.317 3.260) 5.713 3.406 ( 6.925 6.925 0.951) 9.839 3.613 ( 1.961 1.961 -3.286) 4.300 4.116 ( 4.611 4.611 -1.685) 6.734 4.223 ( -5.473 -5.473 -1.135) 7.822 5.585 ( 2.734 2.734 0.247) 3.875 5.589 ( 2.408 2.408 0.247) 3.415 6.739 ( -8.552 -8.552 1.090) 12.143 7.486 ( 1.311 1.311 -5.156) 5.479 8.486 ( 1.448 1.448 -0.935) 2.251 8.848 ( -3.246 -3.246 2.008) 5.010 9.134 ( -4.745 -4.745 3.190) 7.431 9.224 ( -13.438 -13.438 2.608) 19.183 10.904 ( -8.244 -8.244 -0.983) 11.700 10.932 ( -10.469 -10.469 -0.885) 14.832 13.168 ( 0.845 0.845 2.285) 2.578 15.663 ( 2.546 2.546 -2.408) 4.332 16.207 ( 1.922 1.922 2.205) 3.500 16.662 ( 1.024 1.024 -2.228) 2.657 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 0.000 7.329) 7.329 0.629 ( 0.000 -0.000 7.329) 7.329 1.141 ( 0.000 0.000 13.804) 13.804 1.554 ( 0.000 0.000 -4.193) 4.193 1.554 ( 0.000 0.000 -4.193) 4.193 2.079 ( 0.000 0.000 0.675) 0.675 2.079 ( 0.000 0.000 0.675) 0.675 2.727 ( 0.000 0.000 -9.911) 9.911 3.239 ( 0.000 0.000 0.142) 0.142 3.239 ( 0.000 0.000 0.142) 0.142 3.849 ( -0.000 -0.000 3.071) 3.071 5.920 ( 0.000 0.000 0.047) 0.047 8.490 ( -0.000 0.000 0.680) 0.680 8.490 ( -0.000 0.000 0.680) 0.680 8.899 ( 0.000 0.000 -0.814) 0.814 8.899 ( -0.000 0.000 -0.814) 0.814 9.452 ( -0.000 0.000 0.264) 0.264 12.488 ( -0.000 0.000 -0.162) 0.162 13.415 ( 0.000 0.000 0.320) 0.320 13.415 ( -0.000 0.000 0.320) 0.320 13.573 ( 0.000 0.000 -0.229) 0.229 13.573 ( 0.000 0.000 -0.229) 0.229 15.434 ( -0.000 0.000 2.289) 2.289 15.731 ( -0.000 0.000 -0.569) 0.569 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 18.560 0.000 5.244) 19.287 0.879 ( 3.725 0.000 13.125) 13.643 1.069 ( 15.459 0.000 -2.449) 15.652 1.598 ( 4.246 0.000 -3.908) 5.771 1.788 ( 17.970 0.000 -0.727) 17.985 2.087 ( 0.810 0.000 0.634) 1.028 2.248 ( 12.974 0.000 4.525) 13.741 2.584 ( -8.141 0.000 -8.404) 11.700 3.231 ( -0.741 0.000 0.122) 0.751 3.352 ( 6.584 0.000 -0.315) 6.591 3.734 ( -2.750 0.000 2.190) 3.515 5.810 ( -10.072 0.000 0.721) 10.097 8.611 ( 12.065 0.000 0.650) 12.082 9.017 ( 11.824 0.000 -0.763) 11.849 9.069 ( 13.849 0.000 0.399) 13.855 9.445 ( 0.822 0.000 0.198) 0.846 9.550 ( 79.853 0.000 -11.995) 80.749 12.446 ( -3.943 0.000 -0.356) 3.959 13.388 ( -2.761 0.000 0.264) 2.773 13.488 ( -6.798 0.000 4.608) 8.213 13.536 ( -3.790 0.000 -0.180) 3.795 13.631 ( 17.498 0.000 -0.682) 17.511 15.126 ( -25.037 0.000 -1.863) 25.106 15.668 ( -6.213 0.000 -0.340) 6.222 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 6.950 0.000 4.772) 8.431 1.241 ( 19.710 0.000 3.215) 19.971 1.603 ( 28.118 0.000 -2.682) 28.245 1.707 ( 6.425 0.000 -3.201) 7.179 2.109 ( 1.317 0.000 0.519) 1.416 2.164 ( 18.443 0.000 -0.670) 18.456 2.385 ( 0.847 0.000 3.153) 3.265 2.626 ( 12.103 0.000 -2.480) 12.354 3.210 ( -1.375 0.000 0.071) 1.377 3.368 ( -2.177 0.000 0.981) 2.388 3.920 ( 18.396 0.000 -1.404) 18.449 5.571 ( -13.101 0.000 1.135) 13.150 8.949 ( 21.741 0.000 0.567) 21.748 9.163 ( -6.655 0.000 2.313) 7.046 9.351 ( 21.631 0.000 -0.619) 21.639 9.654 ( 20.151 0.000 0.242) 20.153 10.888 ( 51.303 0.000 -10.147) 52.297 12.354 ( -4.815 0.000 -0.676) 4.862 13.172 ( -24.421 0.000 7.427) 25.526 13.307 ( -5.440 0.000 0.116) 5.441 13.423 ( -7.672 0.000 -0.054) 7.672 14.062 ( 21.493 0.000 9.323) 23.428 14.751 ( -8.238 0.000 -16.227) 18.198 15.493 ( -11.262 0.000 -0.582) 11.277 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 17.631 0.000 1.537) 17.698 1.593 ( 15.637 0.000 2.060) 15.772 1.837 ( 6.461 0.000 -2.320) 6.865 2.064 ( 17.377 0.000 -3.135) 17.657 2.136 ( 1.369 0.000 0.342) 1.411 2.403 ( 3.447 0.000 1.366) 3.708 2.456 ( 8.084 0.000 -2.002) 8.328 2.913 ( 15.752 0.000 2.833) 16.005 3.179 ( -1.781 0.000 0.011) 1.781 3.383 ( 5.280 0.000 -0.612) 5.315 4.335 ( 22.186 0.000 -1.505) 22.237 5.330 ( -10.588 0.000 1.156) 10.651 8.907 ( -18.286 0.000 2.448) 18.449 9.439 ( 27.172 0.000 0.448) 27.176 9.847 ( 28.107 0.000 -0.407) 28.110 10.068 ( 20.042 0.000 0.608) 20.051 11.612 ( 24.196 0.000 -3.547) 24.455 12.287 ( -1.052 0.000 0.045) 1.053 12.637 ( -26.387 0.000 3.433) 26.609 13.175 ( -7.908 0.000 -0.071) 7.909 13.232 ( -11.709 0.000 0.090) 11.709 14.382 ( 11.680 0.000 15.199) 19.168 14.775 ( 6.334 0.000 -19.419) 20.426 15.239 ( -14.133 0.000 -1.155) 14.180 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 21.043 0.000 0.926) 21.063 1.853 ( 10.832 0.000 1.256) 10.905 1.953 ( 5.267 0.000 -1.386) 5.447 2.160 ( 0.995 0.000 0.120) 1.002 2.280 ( 5.550 0.000 -1.712) 5.808 2.457 ( 2.163 0.000 -1.453) 2.606 2.551 ( 2.102 0.000 -0.247) 2.116 3.142 ( -1.829 0.000 -0.035) 1.829 3.178 ( 9.562 0.000 4.136) 10.418 3.585 ( 13.851 0.000 -3.152) 14.205 4.755 ( 19.675 0.000 -1.026) 19.702 5.186 ( -3.429 0.000 1.049) 3.586 8.475 ( -24.517 0.000 0.911) 24.534 9.985 ( 27.419 0.000 0.329) 27.421 10.421 ( 15.619 0.000 0.273) 15.622 10.434 ( 30.964 0.000 -0.163) 30.964 11.888 ( 5.780 0.000 -0.050) 5.780 12.135 ( -18.188 0.000 4.333) 18.697 12.418 ( 7.671 0.000 -4.601) 8.945 12.959 ( -15.921 0.000 0.310) 15.924 13.001 ( -9.756 0.000 -0.368) 9.763 14.573 ( 7.953 0.000 12.260) 14.613 14.868 ( 1.905 0.000 -10.675) 10.843 14.962 ( -13.028 0.000 -2.796) 13.325 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 19.805 0.000 1.288) 19.846 2.022 ( 6.415 0.000 0.500) 6.435 2.041 ( 3.514 0.000 -0.409) 3.538 2.173 ( 0.334 0.000 -0.102) 0.349 2.335 ( 1.158 0.000 -0.721) 1.364 2.486 ( 0.715 0.000 -1.115) 1.324 2.563 ( -0.694 0.000 -1.092) 1.294 3.110 ( -1.412 0.000 -0.055) 1.413 3.267 ( -0.062 0.000 3.953) 3.953 3.856 ( 12.181 0.000 -4.902) 13.131 5.085 ( 13.384 0.000 -0.525) 13.394 5.190 ( 2.973 0.000 1.218) 3.213 8.003 ( -21.587 0.000 -1.752) 21.658 10.481 ( 21.836 0.000 0.250) 21.837 10.681 ( 10.713 0.000 0.073) 10.713 11.046 ( 30.709 0.000 0.078) 30.709 11.827 ( -12.012 0.000 0.618) 12.027 11.948 ( 1.451 0.000 0.628) 1.581 12.596 ( 8.050 0.000 -1.532) 8.194 12.602 ( -20.320 0.000 0.333) 20.323 12.805 ( -9.553 0.000 -0.516) 9.567 14.666 ( -0.412 0.000 7.465) 7.477 14.742 ( -6.510 0.000 1.329) 6.644 14.890 ( 0.643 0.000 -7.540) 7.567 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 1.296 0.000 0.487) 1.384 2.109 ( 2.356 0.000 -0.429) 2.395 2.173 ( -0.232 0.000 -0.063) 0.240 2.281 ( 11.301 0.000 3.170) 11.737 2.355 ( 2.232 0.000 -1.837) 2.891 2.476 ( -2.804 0.000 1.809) 3.337 2.528 ( -2.014 0.000 -3.778) 4.281 3.090 ( -0.538 0.000 -0.057) 0.541 3.227 ( -2.226 0.000 2.876) 3.637 4.026 ( 4.591 0.000 -5.479) 7.148 5.251 ( 2.346 0.000 1.558) 2.816 5.268 ( 4.592 0.000 -0.355) 4.606 7.691 ( -8.680 0.000 -3.720) 9.443 10.797 ( 8.932 0.000 0.233) 8.935 10.832 ( 4.167 0.000 0.280) 4.177 11.628 ( 27.859 0.000 0.325) 27.861 11.662 ( -4.466 0.000 -1.239) 4.635 11.971 ( 0.700 0.000 1.396) 1.562 12.161 ( -24.159 0.000 0.243) 24.160 12.656 ( -4.556 0.000 -0.636) 4.600 12.704 ( 2.787 0.000 -0.391) 2.814 14.593 ( -2.725 0.000 -0.478) 2.766 14.690 ( -1.397 0.000 4.463) 4.677 14.914 ( 1.078 0.000 -1.777) 2.079 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 8.774 8.774 5.390) 13.528 0.861 ( -2.697 -2.697 7.640) 8.539 1.385 ( 24.225 24.225 -0.942) 34.273 1.692 ( 6.576 6.576 -4.246) 10.224 1.893 ( 11.245 11.245 -0.259) 15.906 2.131 ( 2.841 2.841 0.722) 4.081 2.331 ( 6.377 6.377 6.657) 11.210 2.534 ( -1.204 -1.204 -8.713) 8.878 3.242 ( -3.279 -3.279 -0.027) 4.638 3.414 ( 8.518 8.518 0.198) 12.049 3.726 ( 1.830 1.830 0.780) 2.704 5.729 ( -7.791 -7.791 0.942) 11.059 8.510 ( 0.792 0.792 0.954) 1.471 8.820 ( -4.145 -4.145 -0.272) 5.869 9.412 ( -2.344 -2.344 0.322) 3.330 9.482 ( 23.837 23.837 0.573) 33.716 10.309 ( 54.934 54.934 -12.557) 78.696 12.391 ( -5.126 -5.126 -0.560) 7.270 13.276 ( -6.824 -6.824 0.259) 9.655 13.432 ( -7.180 -7.180 -0.038) 10.154 13.458 ( -7.844 -7.844 6.013) 12.618 13.904 ( 21.674 21.674 4.101) 30.925 14.962 ( -12.133 -12.133 -9.069) 19.408 15.614 ( -5.392 -5.392 -0.464) 7.639 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 9.248 3.368 3.342) 10.394 1.145 ( 19.780 -2.546 3.207) 20.199 1.815 ( 6.392 9.604 -3.444) 12.040 1.864 ( 22.370 19.112 -0.703) 29.431 2.180 ( 8.127 4.453 0.713) 9.295 2.186 ( 10.422 4.517 -0.924) 11.396 2.378 ( 0.809 -0.437 0.767) 1.198 2.663 ( 11.498 4.086 -0.809) 12.230 3.147 ( -5.047 -4.684 0.170) 6.888 3.536 ( 3.050 14.654 0.351) 14.972 3.926 ( 18.107 0.861 -1.145) 18.164 5.529 ( -11.729 -4.342 1.197) 12.564 8.705 ( 17.375 -16.580 0.813) 24.030 8.854 ( 5.473 -19.595 0.814) 20.362 9.328 ( -4.467 -2.897 0.268) 5.331 9.960 ( 22.998 19.939 1.130) 30.459 11.256 ( 38.091 28.895 -7.759) 48.437 12.269 ( -6.527 -8.152 -0.898) 10.482 13.112 ( -21.304 -6.025 6.417) 23.051 13.145 ( -8.669 -11.606 0.271) 14.489 13.296 ( -9.208 -12.044 1.374) 15.222 14.323 ( 17.594 19.296 15.943) 30.595 14.852 ( 3.322 10.797 -23.095) 25.710 15.463 ( -9.637 -2.786 -1.429) 10.133 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 17.863 4.792 1.189) 18.533 1.528 ( 18.017 -3.308 1.734) 18.400 1.939 ( 6.178 8.926 -2.491) 11.137 2.192 ( 7.949 9.900 1.858) 12.832 2.247 ( 5.005 9.498 -2.193) 10.958 2.409 ( 6.698 1.333 1.538) 7.000 2.470 ( 7.952 2.168 -3.478) 8.946 2.913 ( 13.152 -0.037 3.047) 13.500 3.074 ( -1.624 -5.618 -1.264) 5.983 3.611 ( 5.852 17.789 -0.304) 18.730 4.340 ( 22.216 0.675 -1.164) 22.256 5.303 ( -10.300 -2.743 1.178) 10.724 8.837 ( -11.424 -8.936 2.411) 14.703 9.139 ( 25.508 -25.323 0.455) 35.946 9.383 ( 13.129 -26.000 -0.467) 29.131 10.365 ( 18.083 11.786 0.811) 21.600 11.796 ( 16.048 14.140 -2.654) 21.553 12.180 ( -0.353 -9.828 -0.761) 9.864 12.647 ( -22.270 0.988 3.057) 22.500 12.989 ( -8.478 -14.328 0.091) 16.649 13.084 ( -12.313 -13.349 0.730) 18.175 14.585 ( 10.797 16.297 14.327) 24.237 14.998 ( 6.680 16.498 -14.171) 22.751 15.256 ( -10.114 4.674 -5.298) 12.337 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 20.717 4.418 0.773) 21.197 1.832 ( 12.707 -0.754 0.748) 12.751 2.054 ( 5.345 8.124 -1.519) 9.843 2.253 ( 1.349 10.370 1.308) 10.539 2.324 ( 1.889 2.248 -0.894) 3.070 2.533 ( 4.833 7.353 -1.688) 8.960 2.564 ( 2.057 2.090 -0.849) 3.053 3.046 ( 0.760 -6.138 0.342) 6.194 3.166 ( 8.348 -1.695 1.855) 8.718 3.785 ( 11.351 17.082 -1.879) 20.595 4.760 ( 19.688 0.685 -0.808) 19.716 5.158 ( -3.762 -2.821 1.048) 4.817 8.476 ( -22.468 -0.190 0.957) 22.489 9.672 ( 27.705 -28.544 0.256) 39.779 9.749 ( 21.330 -40.525 0.114) 45.796 10.679 ( 14.036 -0.063 -0.020) 14.036 11.899 ( -0.898 -4.702 -0.492) 4.812 12.215 ( -7.739 5.057 5.399) 10.706 12.343 ( -1.850 -3.204 -5.466) 6.600 12.814 ( -14.674 -12.031 0.642) 18.986 12.827 ( -7.096 -12.614 -0.160) 14.474 14.781 ( 8.852 17.497 10.799) 22.386 14.952 ( -9.354 1.509 0.098) 9.476 15.175 ( 0.431 24.535 -12.117) 27.368 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 18.460 3.520 1.154) 18.828 2.027 ( 7.251 1.159 -0.141) 7.345 2.150 ( 4.760 7.822 -0.594) 9.175 2.265 ( -0.037 11.132 0.721) 11.156 2.344 ( 0.568 0.648 -0.790) 1.169 2.571 ( -0.550 5.127 0.591) 5.190 2.600 ( 1.720 6.410 -2.622) 7.136 3.052 ( 0.001 -4.308 -0.579) 4.347 3.246 ( -0.174 -2.123 2.869) 3.573 4.013 ( 10.517 14.372 -3.436) 18.137 5.091 ( 13.353 0.650 -0.400) 13.374 5.154 ( 2.622 -3.614 1.155) 4.612 8.036 ( -20.407 3.030 -1.562) 20.690 10.157 ( 18.743 -41.397 0.360) 45.443 10.195 ( 24.306 -27.009 0.200) 36.336 10.922 ( 10.591 -17.336 -0.467) 20.321 11.880 ( -0.091 -13.387 0.192) 13.389 12.013 ( -8.351 10.154 0.838) 13.174 12.280 ( -8.900 -19.785 -0.881) 21.713 12.512 ( -15.154 -4.536 0.487) 15.826 12.774 ( 1.255 -4.114 -0.569) 4.339 14.767 ( -7.263 5.044 0.154) 8.844 14.932 ( 5.058 19.220 9.386) 21.979 15.168 ( -0.929 25.082 -8.558) 26.518 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 2.202 1.718 -0.575) 2.851 2.187 ( 2.936 4.190 0.105) 5.118 2.252 ( -0.645 12.742 0.189) 12.760 2.318 ( 6.263 2.880 3.036) 7.532 2.373 ( 6.290 2.551 -2.318) 7.172 2.526 ( -4.774 4.087 1.017) 6.366 2.617 ( 0.232 9.139 -2.469) 9.470 3.050 ( -0.042 -3.179 -0.835) 3.287 3.205 ( -2.335 -2.210 2.476) 4.058 4.162 ( 4.088 12.768 -4.089) 14.016 5.211 ( 2.096 -4.102 1.477) 4.837 5.273 ( 4.731 0.621 -0.279) 4.780 7.740 ( -8.246 4.666 -3.409) 10.069 10.432 ( 7.852 -33.758 0.197) 34.660 10.567 ( 11.286 -21.755 0.239) 24.510 11.081 ( 4.722 -38.532 -0.311) 38.822 11.907 ( -0.396 -8.715 0.443) 8.735 11.918 ( 2.298 -13.327 -0.137) 13.525 12.063 ( -10.730 -24.173 0.109) 26.447 12.264 ( -8.193 14.401 0.220) 16.570 12.809 ( 1.224 -2.809 -0.345) 3.083 14.670 ( -2.418 7.366 -0.593) 7.775 14.986 ( 0.813 22.919 8.634) 24.505 15.159 ( 0.019 23.218 -6.179) 24.026 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 11.614 11.614 1.495) 16.493 1.240 ( 11.745 11.745 3.306) 16.935 2.007 ( 8.211 8.211 -3.656) 12.175 2.211 ( 13.173 13.173 1.721) 18.708 2.273 ( 6.671 6.671 0.121) 9.435 2.333 ( 8.013 8.013 0.313) 11.336 2.406 ( 5.689 5.689 -1.945) 8.277 2.780 ( 7.062 7.062 0.325) 9.992 3.052 ( -4.316 -4.316 -1.362) 6.254 3.862 ( 13.546 13.546 0.247) 19.159 3.995 ( 10.357 10.357 -0.850) 14.671 5.402 ( -8.354 -8.354 1.283) 11.884 8.512 ( -1.352 -1.352 1.125) 2.218 8.560 ( -9.091 -9.091 0.738) 12.878 9.230 ( -7.368 -7.368 0.177) 10.422 10.286 ( 12.411 12.411 1.944) 17.660 11.795 ( 23.403 23.403 -4.456) 33.395 12.062 ( -11.899 -11.899 -1.172) 16.869 12.916 ( -10.756 -10.756 0.387) 15.217 12.959 ( -11.444 -11.444 6.073) 17.286 13.002 ( -14.741 -14.741 0.255) 20.848 14.658 ( 14.603 14.603 15.868) 26.044 15.107 ( 9.370 9.370 -13.810) 19.140 15.429 ( 2.282 2.282 -9.434) 9.971 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 17.365 11.371 0.681) 20.769 1.545 ( 17.375 5.716 2.043) 18.405 2.127 ( 4.744 9.181 -2.490) 10.630 2.324 ( 1.900 1.814 -0.466) 2.668 2.441 ( 8.786 1.546 0.721) 8.950 2.469 ( 5.809 14.796 1.998) 16.021 2.614 ( 10.271 10.388 -2.061) 14.752 2.901 ( 4.314 -1.473 4.333) 6.289 3.022 ( 2.802 1.089 -6.055) 6.760 4.011 ( 6.859 22.033 -0.132) 23.076 4.372 ( 22.105 2.951 -0.474) 22.306 5.221 ( -9.181 -5.558 1.212) 10.800 8.493 ( 0.762 -22.653 1.484) 22.714 8.644 ( 13.808 -21.357 0.767) 25.444 9.038 ( -11.034 -10.918 -0.277) 15.525 10.453 ( 5.083 -1.837 1.441) 5.594 11.808 ( -12.433 -16.051 -1.138) 20.335 12.165 ( 12.632 10.751 -2.196) 16.732 12.625 ( -18.664 -8.800 0.926) 20.655 12.717 ( -9.215 -12.883 0.416) 15.844 12.814 ( -7.396 -7.967 2.455) 11.145 14.927 ( 12.979 17.582 10.189) 24.112 15.107 ( -5.481 -1.217 -0.152) 5.617 15.580 ( 8.636 21.200 -13.908) 26.785 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 19.603 9.989 0.481) 22.007 1.869 ( 14.581 5.086 0.709) 15.459 2.213 ( 4.163 7.901 -1.417) 9.042 2.350 ( 0.813 1.053 -0.631) 1.473 2.554 ( 2.642 16.418 2.484) 16.814 2.579 ( 5.322 2.802 0.196) 6.018 2.733 ( 3.124 8.166 -2.191) 9.014 2.972 ( 2.924 0.053 0.287) 2.939 3.134 ( 6.199 -0.748 -1.432) 6.407 4.176 ( 9.526 21.535 -0.872) 23.564 4.790 ( 19.519 2.574 -0.343) 19.691 5.077 ( -4.610 -5.322 1.047) 7.118 8.424 ( -12.297 -7.820 1.271) 14.628 8.949 ( 7.407 -36.514 -0.245) 37.258 9.020 ( 22.805 -34.145 0.030) 41.061 10.504 ( 0.139 -14.758 0.160) 14.760 11.568 ( -12.073 -24.941 -0.770) 27.720 12.230 ( -12.821 -8.517 1.730) 15.490 12.274 ( -10.866 -7.419 -2.155) 13.333 12.605 ( -0.702 -9.822 0.149) 9.848 12.700 ( -4.181 4.849 1.374) 6.548 14.987 ( -5.652 2.910 0.363) 6.368 15.165 ( 10.689 19.604 7.472) 23.546 15.690 ( 2.555 24.592 -8.921) 26.284 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 10.777 7.061 0.050) 12.884 2.098 ( 14.281 7.376 0.161) 16.074 2.295 ( 4.513 7.373 -0.345) 8.652 2.361 ( 0.563 1.305 -0.871) 1.667 2.576 ( 0.060 13.958 0.926) 13.989 2.658 ( 2.552 8.997 0.646) 9.374 2.791 ( 3.088 8.744 -1.759) 9.439 3.003 ( 0.355 1.195 -1.264) 1.776 3.199 ( -0.178 -1.841 1.010) 2.107 4.360 ( 8.395 19.732 -1.625) 21.505 5.050 ( 1.434 -6.784 1.092) 7.019 5.117 ( 13.245 2.166 -0.214) 13.422 8.099 ( -16.872 2.447 -1.045) 17.081 9.248 ( 20.144 -48.507 0.271) 52.524 9.525 ( 27.146 -38.223 0.120) 46.882 10.438 ( -7.584 -28.539 -0.507) 29.533 11.312 ( -14.569 -36.216 -0.404) 39.039 11.906 ( -14.420 -18.524 0.398) 23.478 12.075 ( -10.606 -6.921 0.037) 12.665 12.627 ( 0.534 -0.254 0.901) 1.078 12.645 ( -0.984 3.574 -0.313) 3.720 14.900 ( -2.984 8.479 -0.303) 8.994 15.339 ( 6.759 20.541 7.106) 22.762 15.702 ( -0.691 25.936 -6.351) 26.711 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 2.419 6.791 -1.006) 7.279 2.284 ( 2.617 6.266 -0.076) 6.791 2.359 ( 0.364 1.824 0.173) 1.868 2.467 ( 9.815 7.170 -0.459) 12.164 2.569 ( -0.743 11.287 0.560) 11.325 2.669 ( -1.461 15.181 0.595) 15.263 2.843 ( 1.652 12.309 -1.307) 12.488 3.000 ( -0.272 -1.120 -1.513) 1.902 3.155 ( -2.628 -2.060 1.467) 3.647 4.480 ( 3.310 18.410 -1.984) 18.810 5.092 ( 1.729 -7.831 1.248) 8.116 5.297 ( 4.685 1.935 -0.113) 5.070 7.850 ( -7.041 5.353 -2.513) 9.195 9.663 ( 19.228 -42.775 0.149) 46.898 10.014 ( 18.651 -32.687 0.170) 37.635 10.202 ( -14.470 -46.861 -0.277) 49.045 11.005 ( -13.651 -49.868 -0.135) 51.703 11.712 ( -4.953 -17.707 -0.011) 18.387 11.920 ( -4.239 -7.423 0.603) 8.569 12.613 ( -0.549 17.234 0.659) 17.256 12.652 ( 0.290 -12.392 -0.453) 12.403 14.865 ( -0.744 11.861 -0.609) 11.900 15.427 ( 2.184 21.054 7.351) 22.408 15.685 ( -0.588 26.480 -5.627) 27.077 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 15.950 15.950 0.365) 22.560 1.745 ( 13.725 13.725 1.892) 19.503 2.276 ( 5.575 5.575 -2.296) 8.211 2.351 ( 1.314 1.314 -0.756) 2.006 2.488 ( 4.013 4.013 0.581) 5.705 2.758 ( 3.749 3.749 0.909) 5.379 2.768 ( 13.216 13.216 -0.337) 18.693 2.896 ( 3.026 3.026 7.206) 8.381 3.094 ( 4.825 4.825 -9.850) 11.983 4.430 ( 14.688 14.688 0.206) 20.773 4.486 ( 13.750 13.750 -0.366) 19.449 5.089 ( -7.426 -7.426 1.169) 10.567 8.124 ( -12.431 -12.431 0.950) 17.606 8.372 ( -5.569 -5.569 0.638) 7.901 8.811 ( -13.811 -13.811 -0.191) 19.532 10.354 ( -6.777 -6.777 1.164) 9.655 11.438 ( -19.803 -19.803 -0.926) 28.021 12.263 ( -22.757 -22.757 0.262) 32.185 12.328 ( 3.773 3.773 -2.110) 5.737 12.477 ( -11.215 -11.215 0.528) 15.869 12.810 ( 2.569 2.569 2.574) 4.453 15.074 ( -1.349 -1.349 0.393) 1.948 15.257 ( 15.395 15.395 7.034) 22.880 15.922 ( 12.727 12.727 -9.553) 20.377 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 17.829 14.189 0.231) 22.787 2.037 ( 14.591 11.638 1.048) 18.693 2.360 ( 3.695 6.714 -1.580) 7.825 2.376 ( 1.186 1.687 -0.597) 2.147 2.586 ( 4.989 0.561 0.552) 5.051 2.797 ( 2.220 1.115 -0.845) 2.624 2.915 ( 3.677 14.480 4.092) 15.490 3.061 ( 9.214 7.886 1.805) 12.261 3.174 ( 3.230 4.987 -7.162) 9.306 4.602 ( 8.219 21.134 -0.263) 22.677 4.868 ( 18.711 5.405 -0.025) 19.476 4.953 ( -5.581 -7.037 0.994) 9.036 8.037 ( 3.374 -26.364 0.772) 26.590 8.429 ( 10.151 -22.749 0.635) 24.919 8.491 ( -16.630 -15.125 -0.776) 22.493 10.201 ( -9.622 -14.195 0.326) 17.152 11.044 ( -20.445 -26.999 -0.499) 33.870 11.801 ( -22.884 -27.201 0.236) 35.547 12.186 ( -13.923 -6.190 -0.348) 15.241 12.393 ( -1.036 -12.698 -0.812) 12.766 12.858 ( 2.071 8.110 1.981) 8.601 15.065 ( 0.527 5.054 -0.094) 5.082 15.523 ( 11.479 16.216 5.563) 20.632 16.087 ( 4.671 15.417 -6.293) 17.295 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 8.973 11.757 -0.067) 14.790 2.297 ( 13.789 11.790 -0.057) 18.143 2.395 ( 0.686 2.330 -0.464) 2.473 2.443 ( 5.784 7.224 -0.537) 9.269 2.665 ( 2.907 1.394 0.457) 3.256 2.870 ( 5.031 1.623 -1.271) 5.437 2.971 ( 2.157 12.648 3.164) 13.215 3.145 ( 0.186 11.184 -2.746) 11.518 3.233 ( 1.601 7.712 -0.827) 7.919 4.755 ( 6.744 19.524 -0.377) 20.660 4.893 ( -0.430 -8.859 0.764) 8.902 5.182 ( 12.643 4.413 0.006) 13.391 8.078 ( -11.127 -6.097 -0.418) 12.695 8.326 ( 14.108 -43.146 -0.059) 45.394 8.796 ( 24.707 -33.201 0.157) 41.386 9.918 ( -20.339 -21.646 -0.275) 29.704 10.613 ( -23.930 -33.669 -0.053) 41.307 11.422 ( -14.253 -29.576 0.275) 32.833 11.905 ( -13.349 -10.422 -0.048) 16.935 12.358 ( -2.032 -17.861 -0.631) 17.987 12.889 ( 1.052 10.787 1.355) 10.923 15.088 ( 1.498 10.152 -0.545) 10.277 15.704 ( 6.855 16.064 5.038) 18.178 16.133 ( 0.601 17.418 -4.558) 18.015 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 2.609 12.083 -0.904) 12.395 2.403 ( 0.246 2.709 -0.336) 2.740 2.429 ( 1.881 7.990 -0.386) 8.217 2.619 ( 7.718 7.386 -0.366) 10.689 2.702 ( 0.985 5.526 0.845) 5.677 2.967 ( 3.767 1.480 -1.442) 4.297 2.997 ( 0.431 9.829 2.138) 10.068 3.122 ( -1.607 12.089 -2.083) 12.371 3.216 ( -2.016 13.114 0.178) 13.269 4.849 ( 2.496 16.320 0.210) 16.512 4.911 ( 1.248 -8.394 0.108) 8.487 5.353 ( 4.449 3.779 0.034) 5.838 7.873 ( -6.124 -5.839 -1.160) 8.541 8.781 ( 27.835 -45.365 -0.231) 53.224 9.343 ( 27.289 -33.600 0.167) 43.286 9.410 ( -28.977 -29.334 -0.374) 41.235 10.100 ( -26.039 -40.583 0.332) 48.219 11.251 ( -3.779 -28.713 0.302) 28.962 11.711 ( -5.429 -13.522 0.125) 14.572 12.327 ( -0.892 -20.302 -0.595) 20.331 12.902 ( 0.299 11.808 0.993) 11.853 15.113 ( 0.759 12.669 -0.774) 12.715 15.794 ( 2.239 15.804 4.982) 16.721 16.133 ( -0.196 18.471 -3.925) 18.884 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 15.963 15.963 0.018) 22.574 2.300 ( 13.964 13.964 1.310) 19.791 2.413 ( 1.840 1.840 -0.341) 2.624 2.468 ( 4.418 4.418 -1.928) 6.538 2.619 ( 3.056 3.056 0.818) 4.398 2.827 ( 2.648 2.648 -1.480) 4.027 3.070 ( 4.262 4.262 5.560) 8.200 3.274 ( 4.051 4.051 -6.418) 8.603 3.304 ( 13.355 13.355 -0.090) 18.887 4.808 ( -6.996 -6.996 1.083) 9.952 4.975 ( 12.463 12.463 0.163) 17.626 5.009 ( 11.985 11.985 -0.310) 16.952 7.645 ( -11.086 -11.086 -0.001) 15.678 8.160 ( -4.801 -4.801 0.432) 6.804 8.174 ( -16.485 -16.485 -0.321) 23.315 9.961 ( -11.601 -11.601 0.559) 16.416 10.522 ( -26.013 -26.013 -0.115) 36.788 11.233 ( -28.819 -28.819 -0.019) 40.757 12.024 ( -12.249 -12.249 0.220) 17.324 12.104 ( -13.650 -13.650 -1.223) 19.343 12.986 ( 4.858 4.858 1.728) 7.084 15.176 ( 5.875 5.875 -0.500) 8.323 15.794 ( 11.196 11.196 4.276) 16.400 16.304 ( 7.118 7.118 -4.412) 10.991 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 1.237 2.528 -0.087) 2.816 2.519 ( 5.476 8.514 -0.093) 10.124 2.542 ( 9.348 14.082 0.300) 16.906 2.586 ( 9.784 7.652 -1.297) 12.489 2.703 ( 6.340 5.031 1.125) 8.171 2.908 ( 5.419 2.668 -1.414) 6.203 3.133 ( 2.000 6.468 3.683) 7.707 3.319 ( 0.867 6.513 -4.260) 7.831 3.512 ( 6.971 16.117 -0.067) 17.560 4.699 ( -3.500 -9.988 0.889) 10.621 5.118 ( 5.690 16.361 -0.135) 17.323 5.285 ( 11.587 5.662 0.059) 12.896 7.613 ( 5.368 -27.553 -0.436) 28.074 7.843 ( -11.971 -16.918 -0.202) 20.726 8.302 ( 17.042 -15.373 0.269) 22.953 9.638 ( -23.363 -7.485 0.476) 24.537 10.003 ( -27.314 -28.178 0.204) 39.244 10.767 ( -15.985 -35.974 0.189) 39.366 11.679 ( -18.174 -12.013 -0.320) 21.788 11.939 ( -5.687 -24.008 -0.636) 24.680 13.055 ( 2.266 6.203 1.434) 6.758 15.282 ( 4.557 9.173 -0.860) 10.279 15.966 ( 6.306 10.484 3.593) 12.751 16.391 ( 2.266 9.184 -3.286) 10.014 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.413 2.939 0.018) 2.968 2.578 ( 1.464 6.608 -0.023) 6.768 2.656 ( 2.646 14.201 -0.200) 14.447 2.689 ( 1.691 1.290 -0.864) 2.295 2.881 ( 7.712 12.561 0.586) 14.752 3.006 ( 3.261 2.624 -0.976) 4.298 3.142 ( -0.853 7.715 2.830) 8.262 3.321 ( -0.277 8.274 -2.994) 8.804 3.580 ( 0.825 18.921 -0.063) 18.940 4.670 ( -0.135 -12.785 0.734) 12.807 5.199 ( 2.236 15.607 -0.166) 15.768 5.440 ( 4.045 4.856 0.102) 6.321 7.554 ( -5.476 -24.517 0.034) 25.122 7.977 ( 15.729 -33.800 -1.165) 37.299 8.775 ( 28.388 -22.274 0.194) 36.084 9.113 ( -23.272 -3.021 0.260) 23.469 9.432 ( -29.923 -27.128 0.509) 40.392 10.599 ( -3.070 -36.807 0.678) 36.941 11.408 ( -7.704 -16.442 -0.279) 18.160 11.862 ( -2.048 -26.416 -0.689) 26.504 13.082 ( 0.631 6.733 1.253) 6.878 15.346 ( 1.699 10.626 -1.066) 10.813 16.046 ( 2.004 9.967 3.337) 10.700 16.413 ( 0.380 10.330 -2.800) 10.709 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 1.790 1.790 0.290) 2.548 2.620 ( 3.669 3.669 -0.605) 5.224 2.676 ( 2.859 2.859 -0.024) 4.043 2.805 ( 10.534 10.534 0.470) 14.904 2.919 ( 13.536 13.536 0.982) 19.167 2.978 ( 4.588 4.588 -1.313) 6.620 3.248 ( 4.714 4.714 3.430) 7.497 3.413 ( 3.135 3.135 -4.004) 5.974 3.781 ( 10.416 10.416 -0.398) 14.735 4.515 ( -8.001 -8.001 0.569) 11.330 5.380 ( 7.869 7.869 0.139) 11.129 5.398 ( 7.514 7.514 0.009) 10.627 7.244 ( -11.673 -11.673 -0.341) 16.512 7.530 ( -10.873 -10.873 -0.740) 15.395 8.218 ( 6.503 6.503 0.267) 9.201 9.493 ( -24.139 -24.139 0.363) 34.140 9.512 ( -10.474 -10.474 1.376) 14.876 10.097 ( -27.014 -27.014 0.208) 38.205 11.434 ( -17.871 -17.871 -0.843) 25.288 11.480 ( -15.315 -15.315 -0.300) 21.661 13.142 ( 2.897 2.897 1.433) 4.340 15.436 ( 6.223 6.223 -1.172) 8.878 16.122 ( 5.616 5.616 2.692) 8.386 16.513 ( 3.751 3.751 -2.479) 5.856 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.620 2.133 0.486) 2.274 2.680 ( 2.069 3.748 0.066) 4.281 2.710 ( 0.530 1.921 -0.081) 1.995 2.930 ( 2.616 11.884 0.150) 12.169 3.063 ( 3.195 2.896 -0.238) 4.319 3.157 ( 8.415 14.444 0.425) 16.722 3.297 ( 0.067 7.300 3.658) 8.166 3.450 ( 0.850 4.965 -4.022) 6.446 3.902 ( 2.132 13.253 -0.619) 13.438 4.413 ( -2.195 -12.883 0.128) 13.070 5.456 ( 1.912 10.175 0.101) 10.354 5.532 ( 3.667 4.151 0.122) 5.540 7.068 ( -5.576 -21.728 0.467) 22.437 7.497 ( 4.117 -14.369 -2.071) 15.090 8.499 ( 18.974 -6.124 -0.036) 19.938 9.033 ( -21.954 -13.442 0.685) 25.751 9.151 ( -17.220 4.240 1.288) 17.781 9.851 ( -2.634 -37.140 1.109) 37.250 11.097 ( -10.223 -14.199 -0.547) 17.505 11.324 ( -3.911 -26.648 -0.663) 26.941 13.177 ( 0.809 3.162 1.408) 3.555 15.520 ( 2.189 6.917 -1.365) 7.382 16.193 ( 1.731 5.172 2.276) 5.909 16.556 ( 0.911 4.605 -2.102) 5.143 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 0.753 0.753 0.739) 1.296 2.734 ( 1.733 1.733 0.237) 2.463 2.743 ( 0.835 0.835 0.370) 1.238 3.091 ( 3.697 3.697 0.472) 5.249 3.109 ( 1.885 1.885 0.222) 2.675 3.377 ( 4.524 4.524 4.361) 7.743 3.427 ( 6.752 6.752 0.984) 9.599 3.518 ( 1.819 1.819 -4.849) 5.489 4.081 ( 4.201 4.201 -1.101) 6.042 4.200 ( -6.776 -6.776 -0.686) 9.607 5.590 ( 2.765 2.765 0.157) 3.913 5.594 ( 2.455 2.455 0.151) 3.476 6.762 ( -8.380 -8.380 0.689) 11.871 7.384 ( 0.049 0.049 -3.023) 3.024 8.466 ( 0.423 0.423 -0.653) 0.885 8.887 ( -2.425 -2.425 1.125) 3.609 9.200 ( -4.490 -4.490 2.020) 6.663 9.278 ( -12.159 -12.159 1.647) 17.274 10.883 ( -8.127 -8.127 -0.662) 11.513 10.913 ( -10.566 -10.566 -0.593) 14.954 13.215 ( 0.887 0.887 1.473) 1.934 15.613 ( 2.387 2.387 -1.549) 3.714 16.258 ( 1.561 1.561 1.758) 2.822 16.610 ( 1.223 1.223 -1.773) 2.476 =================== 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 10.0 822.719 822.719 389.171 -0.000 0.000 0.000 3/20280 20.0 331.398 331.398 62.568 -0.000 0.000 0.000 3/20280 30.0 206.754 206.754 22.903 -0.000 0.000 0.000 3/20280 40.0 147.017 147.017 13.874 -0.000 0.000 0.000 3/20280 50.0 112.164 112.164 10.121 -0.000 0.000 0.000 3/20280 60.0 89.403 89.403 7.958 -0.000 0.000 0.000 3/20280 70.0 73.312 73.312 6.501 -0.000 0.000 0.000 3/20280 80.0 61.388 61.388 5.446 -0.000 0.000 0.000 3/20280 90.0 52.304 52.304 4.654 -0.000 0.000 0.000 3/20280 100.0 45.248 45.248 4.044 -0.000 0.000 0.000 3/20280 110.0 39.681 39.681 3.564 -0.000 0.000 0.000 3/20280 120.0 35.223 35.223 3.180 -0.000 0.000 0.000 3/20280 130.0 31.603 31.603 2.868 -0.000 0.000 0.000 3/20280 140.0 28.623 28.623 2.610 -0.000 0.000 0.000 3/20280 150.0 26.139 26.139 2.394 -0.000 0.000 0.000 3/20280 160.0 24.043 24.043 2.212 -0.000 0.000 0.000 3/20280 170.0 22.256 22.256 2.055 -0.000 0.000 0.000 3/20280 180.0 20.716 20.716 1.920 -0.000 0.000 0.000 3/20280 190.0 19.377 19.377 1.802 -0.000 0.000 0.000 3/20280 200.0 18.204 18.204 1.698 -0.000 0.000 0.000 3/20280 210.0 17.167 17.167 1.606 -0.000 0.000 0.000 3/20280 220.0 16.245 16.245 1.523 -0.000 0.000 0.000 3/20280 230.0 15.419 15.419 1.449 -0.000 0.000 0.000 3/20280 240.0 14.675 14.675 1.382 -0.000 0.000 0.000 3/20280 250.0 14.003 14.003 1.322 -0.000 0.000 0.000 3/20280 260.0 13.390 13.390 1.266 -0.000 0.000 0.000 3/20280 270.0 12.831 12.831 1.215 -0.000 0.000 0.000 3/20280 280.0 12.319 12.319 1.169 -0.000 0.000 0.000 3/20280 290.0 11.846 11.846 1.125 -0.000 0.000 0.000 3/20280 300.0 11.410 11.410 1.085 -0.000 0.000 0.000 3/20280 310.0 11.006 11.006 1.048 -0.000 0.000 0.000 3/20280 320.0 10.631 10.631 1.014 -0.000 0.000 0.000 3/20280 330.0 10.281 10.281 0.981 -0.000 0.000 0.000 3/20280 340.0 9.954 9.954 0.951 -0.000 0.000 0.000 3/20280 350.0 9.647 9.647 0.923 -0.000 0.000 0.000 3/20280 360.0 9.360 9.360 0.896 -0.000 0.000 0.000 3/20280 370.0 9.089 9.089 0.871 -0.000 0.000 0.000 3/20280 380.0 8.835 8.835 0.847 -0.000 0.000 0.000 3/20280 390.0 8.594 8.594 0.825 -0.000 0.000 0.000 3/20280 400.0 8.367 8.367 0.803 -0.000 0.000 0.000 3/20280 410.0 8.151 8.151 0.783 -0.000 0.000 0.000 3/20280 420.0 7.947 7.947 0.764 -0.000 0.000 0.000 3/20280 430.0 7.753 7.753 0.746 -0.000 0.000 0.000 3/20280 440.0 7.568 7.568 0.728 -0.000 0.000 0.000 3/20280 450.0 7.393 7.393 0.712 -0.000 0.000 0.000 3/20280 460.0 7.225 7.225 0.696 -0.000 0.000 0.000 3/20280 470.0 7.065 7.065 0.681 -0.000 0.000 0.000 3/20280 480.0 6.912 6.912 0.666 -0.000 0.000 0.000 3/20280 490.0 6.766 6.766 0.652 -0.000 0.000 0.000 3/20280 500.0 6.625 6.625 0.639 -0.000 0.000 0.000 3/20280 510.0 6.491 6.491 0.626 -0.000 0.000 0.000 3/20280 520.0 6.362 6.362 0.614 -0.000 0.000 0.000 3/20280 530.0 6.238 6.238 0.602 -0.000 0.000 0.000 3/20280 540.0 6.119 6.119 0.591 -0.000 0.000 0.000 3/20280 550.0 6.005 6.005 0.580 -0.000 0.000 0.000 3/20280 560.0 5.894 5.894 0.570 -0.000 0.000 0.000 3/20280 570.0 5.788 5.788 0.559 -0.000 0.000 0.000 3/20280 580.0 5.686 5.686 0.550 -0.000 0.000 0.000 3/20280 590.0 5.587 5.587 0.540 -0.000 0.000 0.000 3/20280 600.0 5.492 5.492 0.531 -0.000 0.000 0.000 3/20280 610.0 5.400 5.400 0.522 -0.000 0.000 0.000 3/20280 620.0 5.311 5.311 0.514 -0.000 0.000 0.000 3/20280 630.0 5.224 5.224 0.506 -0.000 0.000 0.000 3/20280 640.0 5.141 5.141 0.498 -0.000 0.000 0.000 3/20280 650.0 5.061 5.061 0.490 -0.000 0.000 0.000 3/20280 660.0 4.982 4.982 0.482 -0.000 0.000 0.000 3/20280 670.0 4.907 4.907 0.475 -0.000 0.000 0.000 3/20280 680.0 4.833 4.833 0.468 -0.000 0.000 0.000 3/20280 690.0 4.762 4.762 0.461 -0.000 0.000 0.000 3/20280 700.0 4.693 4.693 0.455 -0.000 0.000 0.000 3/20280 710.0 4.626 4.626 0.448 -0.000 0.000 0.000 3/20280 720.0 4.560 4.560 0.442 -0.000 0.000 0.000 3/20280 730.0 4.497 4.497 0.436 -0.000 0.000 0.000 3/20280 740.0 4.435 4.435 0.430 -0.000 0.000 0.000 3/20280 750.0 4.375 4.375 0.424 -0.000 0.000 0.000 3/20280 760.0 4.317 4.317 0.419 -0.000 0.000 0.000 3/20280 770.0 4.260 4.260 0.413 -0.000 0.000 0.000 3/20280 780.0 4.205 4.205 0.408 -0.000 0.000 0.000 3/20280 790.0 4.151 4.151 0.403 -0.000 0.000 0.000 3/20280 800.0 4.099 4.099 0.398 -0.000 0.000 0.000 3/20280 810.0 4.047 4.047 0.393 -0.000 0.000 0.000 3/20280 820.0 3.997 3.997 0.388 -0.000 0.000 0.000 3/20280 830.0 3.949 3.949 0.383 -0.000 0.000 0.000 3/20280 840.0 3.901 3.901 0.378 -0.000 0.000 0.000 3/20280 850.0 3.855 3.855 0.374 -0.000 0.000 0.000 3/20280 860.0 3.810 3.810 0.370 -0.000 0.000 0.000 3/20280 870.0 3.765 3.765 0.365 -0.000 0.000 0.000 3/20280 880.0 3.722 3.722 0.361 -0.000 0.000 0.000 3/20280 890.0 3.680 3.680 0.357 -0.000 0.000 0.000 3/20280 900.0 3.639 3.639 0.353 -0.000 0.000 0.000 3/20280 910.0 3.598 3.598 0.349 -0.000 0.000 0.000 3/20280 920.0 3.559 3.559 0.345 -0.000 0.000 0.000 3/20280 930.0 3.520 3.520 0.342 -0.000 0.000 0.000 3/20280 940.0 3.483 3.483 0.338 -0.000 0.000 0.000 3/20280 950.0 3.446 3.446 0.335 -0.000 0.000 0.000 3/20280 960.0 3.410 3.410 0.331 -0.000 0.000 0.000 3/20280 970.0 3.374 3.374 0.328 -0.000 0.000 0.000 3/20280 980.0 3.339 3.339 0.324 -0.000 0.000 0.000 3/20280 990.0 3.306 3.306 0.321 -0.000 0.000 0.000 3/20280 1000.0 3.272 3.272 0.318 -0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:49:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|