----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:43:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.908702400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.908702400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.931054749999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.83698689563889 15.999 2 O 0.00000000000000 0.50000000000000 0.16301310436111 15.999 3 O 0.50000000000000 0.00000000000000 0.16301310436111 15.999 4 O 0.50000000000000 0.00000000000000 0.83698689563889 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.71410807066469 208.980 6 Bi 0.50000000000000 0.50000000000000 0.28589192933531 208.980 *7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.908702400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.908702400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.931054749999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.83698689563889 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.16301310436111 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.16301310436111 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.83698689563889 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.71410807066469 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.28589192933531 208.980 > 6 *7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.726107200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.726107200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.862109499999999 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.41849344781945 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41849344781945 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.41849344781945 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.41849344781945 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.41849344781945 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.41849344781945 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.41849344781945 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.41849344781945 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.41849344781945 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.91849344781945 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.91849344781945 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.91849344781945 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.91849344781945 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.91849344781945 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.91849344781945 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.91849344781945 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.91849344781945 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.91849344781945 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.08150655218055 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.08150655218055 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.08150655218055 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.08150655218055 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.08150655218055 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.08150655218055 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.08150655218055 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.08150655218055 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.08150655218055 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.58150655218055 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.58150655218055 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.58150655218055 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.58150655218055 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.58150655218055 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.58150655218055 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.58150655218055 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.58150655218055 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.58150655218055 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.08150655218055 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.08150655218055 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.08150655218055 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.08150655218055 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.08150655218055 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.08150655218055 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.08150655218055 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.08150655218055 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.08150655218055 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.58150655218055 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.58150655218055 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.58150655218055 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.58150655218055 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.58150655218055 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.58150655218055 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.58150655218055 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.58150655218055 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.58150655218055 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.41849344781945 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.41849344781945 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.41849344781945 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.41849344781945 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.41849344781945 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.41849344781945 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.41849344781945 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.41849344781945 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.41849344781945 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.91849344781945 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.91849344781945 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.91849344781945 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.91849344781945 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.91849344781945 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.91849344781945 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.91849344781945 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.91849344781945 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.91849344781945 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.35705403533234 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.35705403533234 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.35705403533234 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.35705403533234 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.35705403533234 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.35705403533234 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.35705403533234 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.35705403533234 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.35705403533234 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.85705403533234 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.85705403533234 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.85705403533234 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.85705403533234 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.85705403533234 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.85705403533234 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.85705403533234 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.85705403533234 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.85705403533234 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.14294596466766 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.14294596466766 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.14294596466766 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.14294596466766 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.14294596466766 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.14294596466766 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.14294596466766 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.14294596466766 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.14294596466766 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.64294596466766 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.64294596466766 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.64294596466766 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.64294596466766 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.64294596466766 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.64294596466766 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.64294596466766 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.64294596466766 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.64294596466766 208.980 > 6 *109 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 7 110 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 7 111 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 7 112 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 7 113 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 7 114 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 7 115 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 7 116 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 7 117 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 7 118 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 7 119 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 7 120 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 7 121 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 7 122 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 7 123 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 7 124 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 7 125 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 7 126 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2524844 0.0000000 0.0000000 0.0000000 6.2524844 0.0000000 0.0000000 0.0000000 5.5469415 -------------------------- Born effective charges -------------------------- 1 O -3.8839969 0.0000000 0.0000000 0.0000000 -2.1535155 0.0000000 0.0000000 0.0000000 -2.1950878 2 O -3.8839969 0.0000000 0.0000000 0.0000000 -2.1535155 0.0000000 0.0000000 0.0000000 -2.1950878 3 O -2.1535155 0.0000000 0.0000000 0.0000000 -3.8839969 0.0000000 0.0000000 0.0000000 -2.1950878 4 O -2.1535155 0.0000000 0.0000000 0.0000000 -3.8839969 0.0000000 0.0000000 0.0000000 -2.1950878 5 Bi 5.1568190 0.0000000 0.0000000 0.0000000 5.1568190 0.0000000 0.0000000 0.0000000 2.5096079 6 Bi 5.1568190 0.0000000 0.0000000 0.0000000 5.1568190 0.0000000 0.0000000 0.0000000 2.5096079 7 Nd 3.7733041 0.0000000 0.0000000 0.0000000 3.7733041 0.0000000 0.0000000 0.0000000 5.4674769 8 Cl -2.0119173 0.0000000 0.0000000 0.0000000 -2.0119173 0.0000000 0.0000000 0.0000000 -1.7063417 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.257 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.263 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 10:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:43:08]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.908702400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.908702400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.931054749999999 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.83698689563889 15.999 2 O 0.00000000000000 0.50000000000000 0.16301310436111 15.999 3 O 0.50000000000000 0.00000000000000 0.16301310436111 15.999 4 O 0.50000000000000 0.00000000000000 0.83698689563889 15.999 5 Bi 0.50000000000000 0.50000000000000 0.71410807066469 208.980 6 Bi 0.50000000000000 0.50000000000000 0.28589192933531 208.980 7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.726107200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.726107200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.862109499999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.41849344781945 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41849344781945 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.41849344781945 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.41849344781945 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.41849344781945 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.41849344781945 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.41849344781945 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.41849344781945 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.41849344781945 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.91849344781945 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.91849344781945 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.91849344781945 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.91849344781945 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.91849344781945 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.91849344781945 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.91849344781945 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.91849344781945 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.91849344781945 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.08150655218055 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.08150655218055 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.08150655218055 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.08150655218055 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.08150655218055 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.08150655218055 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.08150655218055 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.08150655218055 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.08150655218055 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.58150655218055 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.58150655218055 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.58150655218055 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.58150655218055 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.58150655218055 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.58150655218055 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.58150655218055 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.58150655218055 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.58150655218055 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.08150655218055 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.08150655218055 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.08150655218055 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.08150655218055 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.08150655218055 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.08150655218055 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.08150655218055 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.08150655218055 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.08150655218055 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.58150655218055 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.58150655218055 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.58150655218055 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.58150655218055 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.58150655218055 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.58150655218055 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.58150655218055 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.58150655218055 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.58150655218055 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.41849344781945 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.41849344781945 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.41849344781945 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.41849344781945 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.41849344781945 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.41849344781945 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.41849344781945 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.41849344781945 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.41849344781945 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.91849344781945 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.91849344781945 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.91849344781945 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.91849344781945 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.91849344781945 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.91849344781945 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.91849344781945 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.91849344781945 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.91849344781945 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.35705403533234 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.35705403533234 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.35705403533234 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.35705403533234 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.35705403533234 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.35705403533234 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.35705403533234 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.35705403533234 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.35705403533234 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.85705403533234 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.85705403533234 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.85705403533234 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.85705403533234 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.85705403533234 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.85705403533234 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.85705403533234 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.85705403533234 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.85705403533234 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14294596466766 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14294596466766 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14294596466766 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14294596466766 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14294596466766 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14294596466766 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14294596466766 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14294596466766 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14294596466766 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64294596466766 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64294596466766 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64294596466766 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64294596466766 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64294596466766 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64294596466766 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64294596466766 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64294596466766 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64294596466766 208.980 > 91 109 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 109 110 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 109 111 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 109 112 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 109 113 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 109 114 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 109 115 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 109 116 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 109 117 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 109 118 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 109 119 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 109 120 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 109 121 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 109 122 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 109 123 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 109 124 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 109 125 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 109 126 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2524844 0.0000000 0.0000000 0.0000000 6.2524844 0.0000000 0.0000000 0.0000000 5.5469415 -------------------------- Born effective charges -------------------------- 1 O -3.8839969 0.0000000 0.0000000 0.0000000 -2.1535155 0.0000000 0.0000000 0.0000000 -2.1950878 2 O -3.8839969 0.0000000 0.0000000 0.0000000 -2.1535155 0.0000000 0.0000000 0.0000000 -2.1950878 3 O -2.1535155 0.0000000 0.0000000 0.0000000 -3.8839969 0.0000000 0.0000000 0.0000000 -2.1950878 4 O -2.1535155 0.0000000 0.0000000 0.0000000 -3.8839969 0.0000000 0.0000000 0.0000000 -2.1950878 5 Bi 5.1568190 0.0000000 0.0000000 0.0000000 5.1568190 0.0000000 0.0000000 0.0000000 2.5096079 6 Bi 5.1568190 0.0000000 0.0000000 0.0000000 5.1568190 0.0000000 0.0000000 0.0000000 2.5096079 7 Nd 3.7733041 0.0000000 0.0000000 0.0000000 3.7733041 0.0000000 0.0000000 0.0000000 5.4674769 8 Cl -2.0119173 0.0000000 0.0000000 0.0000000 -2.0119173 0.0000000 0.0000000 0.0000000 -1.7063417 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 10:43:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:43:16]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.908702400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.908702400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.931054749999999 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.83698689563889 15.999 2 O 0.00000000000000 0.50000000000000 0.16301310436111 15.999 3 O 0.50000000000000 0.00000000000000 0.16301310436111 15.999 4 O 0.50000000000000 0.00000000000000 0.83698689563889 15.999 5 Bi 0.50000000000000 0.50000000000000 0.71410807066469 208.980 6 Bi 0.50000000000000 0.50000000000000 0.28589192933531 208.980 7 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.726107200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.726107200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.862109499999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.41849344781945 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41849344781945 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.41849344781945 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.41849344781945 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.41849344781945 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.41849344781945 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.41849344781945 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.41849344781945 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.41849344781945 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.91849344781945 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.91849344781945 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.91849344781945 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.91849344781945 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.91849344781945 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.91849344781945 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.91849344781945 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.91849344781945 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.91849344781945 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.08150655218055 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.08150655218055 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.08150655218055 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.08150655218055 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.08150655218055 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.08150655218055 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.08150655218055 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.08150655218055 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.08150655218055 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.58150655218055 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.58150655218055 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.58150655218055 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.58150655218055 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.58150655218055 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.58150655218055 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.58150655218055 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.58150655218055 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.58150655218055 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.08150655218055 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.08150655218055 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.08150655218055 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.08150655218055 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.08150655218055 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.08150655218055 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.08150655218055 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.08150655218055 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.08150655218055 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.58150655218055 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.58150655218055 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.58150655218055 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.58150655218055 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.58150655218055 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.58150655218055 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.58150655218055 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.58150655218055 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.58150655218055 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.41849344781945 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.41849344781945 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.41849344781945 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.41849344781945 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.41849344781945 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.41849344781945 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.41849344781945 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.41849344781945 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.41849344781945 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.91849344781945 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.91849344781945 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.91849344781945 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.91849344781945 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.91849344781945 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.91849344781945 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.91849344781945 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.91849344781945 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.91849344781945 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.35705403533234 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.35705403533234 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.35705403533234 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.35705403533234 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.35705403533234 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.35705403533234 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.35705403533234 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.35705403533234 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.35705403533234 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.85705403533234 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.85705403533234 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.85705403533234 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.85705403533234 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.85705403533234 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.85705403533234 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.85705403533234 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.85705403533234 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.85705403533234 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14294596466766 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14294596466766 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14294596466766 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14294596466766 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14294596466766 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14294596466766 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14294596466766 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14294596466766 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14294596466766 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64294596466766 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64294596466766 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64294596466766 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64294596466766 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64294596466766 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64294596466766 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64294596466766 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64294596466766 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64294596466766 208.980 > 91 109 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 109 110 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 109 111 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 109 112 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 109 113 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 109 114 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 109 115 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 109 116 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 109 117 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 109 118 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 109 119 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 109 120 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 109 121 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 109 122 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 109 123 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 109 124 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 109 125 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 109 126 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2524844 0.0000000 0.0000000 0.0000000 6.2524844 0.0000000 0.0000000 0.0000000 5.5469415 -------------------------- Born effective charges -------------------------- 1 O -3.8839969 0.0000000 0.0000000 0.0000000 -2.1535155 0.0000000 0.0000000 0.0000000 -2.1950878 2 O -3.8839969 0.0000000 0.0000000 0.0000000 -2.1535155 0.0000000 0.0000000 0.0000000 -2.1950878 3 O -2.1535155 0.0000000 0.0000000 0.0000000 -3.8839969 0.0000000 0.0000000 0.0000000 -2.1950878 4 O -2.1535155 0.0000000 0.0000000 0.0000000 -3.8839969 0.0000000 0.0000000 0.0000000 -2.1950878 5 Bi 5.1568190 0.0000000 0.0000000 0.0000000 5.1568190 0.0000000 0.0000000 0.0000000 2.5096079 6 Bi 5.1568190 0.0000000 0.0000000 0.0000000 5.1568190 0.0000000 0.0000000 0.0000000 2.5096079 7 Nd 3.7733041 0.0000000 0.0000000 0.0000000 3.7733041 0.0000000 0.0000000 0.0000000 5.4674769 8 Cl -2.0119173 0.0000000 0.0000000 0.0000000 -2.0119173 0.0000000 0.0000000 0.0000000 -1.7063417 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 112 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 1.671 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 9.021 ( 0.000 0.000 0.000) 0.000 9.021 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 12.319 ( 0.000 0.000 0.000) 0.000 12.535 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.575 ( 0.000 0.000 0.000) 0.000 13.575 ( 0.000 0.000 0.000) 0.000 15.721 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 15.759 0.000 0.000) 15.759 0.589 ( 28.602 0.000 0.000) 28.602 0.895 ( 44.389 0.000 0.000) 44.389 1.699 ( 2.691 0.000 0.000) 2.691 1.835 ( 15.283 0.000 0.000) 15.283 2.407 ( 2.828 0.000 0.000) 2.828 3.256 ( -0.521 0.000 0.000) 0.521 3.265 ( -0.892 0.000 0.000) 0.892 3.298 ( -0.636 0.000 0.000) 0.636 3.360 ( 0.313 0.000 0.000) 0.313 3.728 ( 13.999 0.000 0.000) 13.999 5.934 ( -9.853 0.000 0.000) 9.853 8.733 ( 11.959 0.000 0.000) 11.959 9.134 ( 11.373 0.000 0.000) 11.373 9.141 ( 9.033 0.000 0.000) 9.033 9.578 ( 1.813 0.000 0.000) 1.813 12.137 ( -1.767 0.000 0.000) 1.767 12.332 ( 1.750 0.000 0.000) 1.750 12.493 ( -4.041 0.000 0.000) 4.041 13.275 ( -2.505 0.000 0.000) 2.505 13.537 ( -3.821 0.000 0.000) 3.821 13.639 ( 6.251 0.000 0.000) 6.251 15.622 ( -8.745 0.000 0.000) 8.745 15.805 ( -2.099 0.000 0.000) 2.099 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 20.829 0.000 0.000) 20.829 1.105 ( 23.502 0.000 0.000) 23.502 1.721 ( 38.673 0.000 0.000) 38.673 1.767 ( 3.956 0.000 0.000) 3.956 2.206 ( 21.001 0.000 0.000) 21.001 2.485 ( 4.927 0.000 0.000) 4.927 3.239 ( -0.878 0.000 0.000) 0.878 3.246 ( -0.889 0.000 0.000) 0.889 3.280 ( -1.178 0.000 0.000) 1.178 3.388 ( 2.591 0.000 0.000) 2.591 4.090 ( 21.808 0.000 0.000) 21.808 5.698 ( -13.058 0.000 0.000) 13.058 9.069 ( 21.627 0.000 0.000) 21.627 9.173 ( -7.392 0.000 0.000) 7.392 9.456 ( 20.798 0.000 0.000) 20.798 9.776 ( 18.025 0.000 0.000) 18.025 12.070 ( -4.828 0.000 0.000) 4.828 12.388 ( -6.444 0.000 0.000) 6.444 12.396 ( 4.502 0.000 0.000) 4.502 13.201 ( -5.011 0.000 0.000) 5.011 13.424 ( -7.684 0.000 0.000) 7.684 13.805 ( 10.101 0.000 0.000) 10.101 15.406 ( -12.711 0.000 0.000) 12.711 15.722 ( -6.229 0.000 0.000) 6.229 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 21.810 0.000 0.000) 21.810 1.507 ( 17.260 0.000 0.000) 17.260 1.844 ( 3.725 0.000 0.000) 3.725 2.362 ( 24.632 0.000 0.000) 24.632 2.593 ( 5.783 0.000 0.000) 5.783 2.609 ( 18.569 0.000 0.000) 18.569 3.238 ( 0.244 0.000 0.000) 0.244 3.241 ( 1.379 0.000 0.000) 1.379 3.253 ( -1.506 0.000 0.000) 1.506 3.479 ( 7.902 0.000 0.000) 7.902 4.546 ( 23.580 0.000 0.000) 23.580 5.458 ( -10.532 0.000 0.000) 10.532 8.923 ( -16.545 0.000 0.000) 16.545 9.557 ( 27.191 0.000 0.000) 27.191 9.932 ( 27.006 0.000 0.000) 27.006 10.171 ( 20.232 0.000 0.000) 20.232 11.963 ( -5.639 0.000 0.000) 5.639 12.247 ( -7.672 0.000 0.000) 7.672 12.491 ( 4.675 0.000 0.000) 4.675 13.078 ( -7.459 0.000 0.000) 7.459 13.234 ( -11.621 0.000 0.000) 11.621 14.015 ( 10.750 0.000 0.000) 10.750 15.141 ( -13.770 0.000 0.000) 13.770 15.571 ( -8.735 0.000 0.000) 8.735 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 20.774 0.000 0.000) 20.774 1.788 ( 11.443 0.000 0.000) 11.443 1.908 ( 2.730 0.000 0.000) 2.730 2.652 ( 6.214 0.000 0.000) 6.214 2.703 ( 5.217 0.000 0.000) 5.217 2.888 ( 8.929 0.000 0.000) 8.929 3.223 ( -1.485 0.000 0.000) 1.485 3.267 ( 2.849 0.000 0.000) 2.849 3.272 ( 0.942 0.000 0.000) 0.942 3.747 ( 18.455 0.000 0.000) 18.455 4.986 ( 20.469 0.000 0.000) 20.469 5.307 ( -4.447 0.000 0.000) 4.447 8.562 ( -19.151 0.000 0.000) 19.151 10.106 ( 27.717 0.000 0.000) 27.717 10.495 ( 29.691 0.000 0.000) 29.691 10.537 ( 16.547 0.000 0.000) 16.547 11.861 ( -4.418 0.000 0.000) 4.418 12.093 ( -7.759 0.000 0.000) 7.759 12.566 ( 2.736 0.000 0.000) 2.736 12.910 ( -9.514 0.000 0.000) 9.514 12.966 ( -15.618 0.000 0.000) 15.618 14.209 ( 8.553 0.000 0.000) 8.553 14.884 ( -11.814 0.000 0.000) 11.814 15.393 ( -9.040 0.000 0.000) 9.040 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 16.377 0.000 0.000) 16.377 1.951 ( 1.581 0.000 0.000) 1.581 1.963 ( 6.498 0.000 0.000) 6.498 2.697 ( -0.038 0.000 0.000) 0.038 2.790 ( 3.487 0.000 0.000) 3.487 2.977 ( 1.588 0.000 0.000) 1.588 3.197 ( -1.056 0.000 0.000) 1.056 3.276 ( -0.266 0.000 0.000) 0.266 3.326 ( 2.128 0.000 0.000) 2.128 4.110 ( 16.324 0.000 0.000) 16.324 5.277 ( 0.739 0.000 0.000) 0.739 5.328 ( 13.798 0.000 0.000) 13.798 8.209 ( -15.617 0.000 0.000) 15.617 10.611 ( 22.518 0.000 0.000) 22.518 10.811 ( 11.114 0.000 0.000) 11.114 11.079 ( 29.171 0.000 0.000) 29.171 11.794 ( -2.347 0.000 0.000) 2.347 11.953 ( -6.184 0.000 0.000) 6.184 12.597 ( 0.481 0.000 0.000) 0.481 12.621 ( -19.426 0.000 0.000) 19.426 12.715 ( -9.853 0.000 0.000) 9.853 14.343 ( 5.051 0.000 0.000) 5.051 14.692 ( -7.511 0.000 0.000) 7.511 15.231 ( -6.970 0.000 0.000) 6.970 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.509 0.000 0.000) 0.509 2.047 ( 2.113 0.000 0.000) 2.113 2.052 ( 6.444 0.000 0.000) 6.444 2.688 ( -0.433 0.000 0.000) 0.433 2.837 ( 1.194 0.000 0.000) 1.194 2.993 ( 0.407 0.000 0.000) 0.407 3.183 ( -0.367 0.000 0.000) 0.367 3.270 ( -0.225 0.000 0.000) 0.225 3.341 ( -0.118 0.000 0.000) 0.118 4.338 ( 6.128 0.000 0.000) 6.128 5.303 ( 1.098 0.000 0.000) 1.098 5.514 ( 4.862 0.000 0.000) 4.862 7.987 ( -6.102 0.000 0.000) 6.102 10.941 ( 9.505 0.000 0.000) 9.505 10.964 ( 4.080 0.000 0.000) 4.080 11.615 ( 23.446 0.000 0.000) 23.446 11.766 ( -0.633 0.000 0.000) 0.633 11.864 ( -2.503 0.000 0.000) 2.503 12.217 ( -19.976 0.000 0.000) 19.976 12.556 ( -4.986 0.000 0.000) 4.986 12.596 ( -0.224 0.000 0.000) 0.224 14.408 ( 1.605 0.000 0.000) 1.605 14.593 ( -2.468 0.000 0.000) 2.468 15.133 ( -2.664 0.000 0.000) 2.664 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 12.430 12.430 0.000) 17.578 0.577 ( 13.730 13.730 0.000) 19.417 1.357 ( 31.536 31.536 0.000) 44.599 1.835 ( 7.908 7.908 0.000) 11.183 1.880 ( 9.171 9.171 0.000) 12.970 2.440 ( 3.265 3.265 0.000) 4.617 3.170 ( -4.497 -4.497 0.000) 6.359 3.259 ( -0.566 -0.566 0.000) 0.800 3.371 ( 2.679 2.679 0.000) 3.789 3.477 ( 8.512 8.512 0.000) 12.038 3.781 ( 7.676 7.676 0.000) 10.856 5.853 ( -7.880 -7.880 0.000) 11.144 8.620 ( 0.263 0.263 0.000) 0.371 8.907 ( -5.713 -5.713 0.000) 8.080 9.543 ( -2.062 -2.062 0.000) 2.916 9.556 ( 22.400 22.400 0.000) 31.679 12.248 ( -4.005 -4.005 0.000) 5.664 12.263 ( 5.350 5.350 0.000) 7.566 12.469 ( -2.328 -2.328 0.000) 3.293 13.160 ( -7.031 -7.031 0.000) 9.944 13.426 ( -7.540 -7.540 0.000) 10.664 13.771 ( 9.487 9.487 0.000) 13.416 15.551 ( -7.303 -7.303 0.000) 10.328 15.928 ( 4.665 4.665 0.000) 6.598 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 19.535 8.468 0.000) 21.291 1.001 ( 24.282 -3.610 0.000) 24.549 1.915 ( 3.733 13.867 0.000) 14.360 1.974 ( 29.674 19.778 0.000) 35.661 2.221 ( 20.304 1.464 0.000) 20.357 2.530 ( 5.810 4.121 0.000) 7.123 3.101 ( -2.463 -6.591 0.000) 7.036 3.247 ( -0.494 0.148 0.000) 0.516 3.395 ( -0.184 7.217 0.000) 7.220 3.591 ( 4.253 16.405 0.000) 16.948 4.081 ( 21.106 -0.401 0.000) 21.110 5.651 ( -11.746 -4.713 0.000) 12.657 8.819 ( 17.899 -17.810 0.000) 25.250 8.886 ( 1.580 -19.072 0.000) 19.137 9.461 ( -3.555 -1.697 0.000) 3.939 10.028 ( 23.338 17.897 0.000) 29.410 12.099 ( -8.252 -1.113 0.000) 8.327 12.404 ( 6.396 2.544 0.000) 6.883 12.407 ( -3.944 1.983 0.000) 4.414 13.027 ( -7.026 -13.579 0.000) 15.289 13.260 ( -9.447 -12.806 0.000) 15.913 13.982 ( 11.715 14.015 0.000) 18.266 15.359 ( -11.605 -5.031 0.000) 12.649 15.930 ( -3.512 15.215 0.000) 15.615 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 21.173 6.561 0.000) 22.166 1.446 ( 20.151 -3.630 0.000) 20.476 1.990 ( 3.812 13.639 0.000) 14.162 2.459 ( 17.525 8.304 0.000) 19.393 2.613 ( 18.200 0.455 0.000) 18.206 2.670 ( 8.618 6.460 0.000) 10.770 3.081 ( 0.689 -7.632 0.000) 7.663 3.246 ( 0.524 0.833 0.000) 0.984 3.367 ( -2.339 7.260 0.000) 7.627 3.705 ( 8.269 18.282 0.000) 20.065 4.535 ( 23.780 -0.835 0.000) 23.794 5.426 ( -10.239 -3.192 0.000) 10.725 8.834 ( -9.322 -10.742 0.000) 14.223 9.260 ( 25.778 -25.741 0.000) 36.430 9.513 ( 10.753 -22.665 0.000) 25.086 10.453 ( 19.639 11.275 0.000) 22.646 11.937 ( -7.803 -4.818 0.000) 9.171 12.316 ( -5.258 6.855 0.000) 8.639 12.508 ( 3.911 2.098 0.000) 4.438 12.869 ( -9.094 -17.144 0.000) 19.407 13.050 ( -11.969 -15.599 0.000) 19.662 14.218 ( 11.857 17.178 0.000) 20.873 15.119 ( -12.164 -2.144 0.000) 12.352 15.819 ( -7.149 20.263 0.000) 21.488 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 20.408 5.669 0.000) 21.181 1.781 ( 13.778 0.151 0.000) 13.779 2.061 ( 3.342 14.129 0.000) 14.519 2.666 ( 6.061 3.324 0.000) 6.913 2.820 ( 4.759 7.745 0.000) 9.090 2.889 ( 9.073 0.312 0.000) 9.079 3.125 ( 2.755 -6.329 0.000) 6.902 3.277 ( 2.693 0.997 0.000) 2.872 3.319 ( -2.134 4.609 0.000) 5.078 3.937 ( 14.879 16.454 0.000) 22.184 4.980 ( 20.708 -0.433 0.000) 20.713 5.276 ( -4.616 -3.147 0.000) 5.587 8.557 ( -16.818 -1.120 0.000) 16.855 9.795 ( 27.777 -28.790 0.000) 40.006 9.838 ( 20.176 -39.251 0.000) 44.133 10.794 ( 14.841 0.988 0.000) 14.874 11.803 ( -5.614 -8.053 0.000) 9.817 12.202 ( -6.173 9.451 0.000) 11.289 12.518 ( -5.491 -7.488 0.000) 9.285 12.697 ( -5.924 -13.868 0.000) 15.081 12.794 ( -13.757 -14.058 0.000) 19.669 14.431 ( 9.449 19.377 0.000) 21.558 14.900 ( -9.687 1.687 0.000) 9.833 15.668 ( -7.809 23.082 0.000) 24.367 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 16.205 5.647 0.000) 17.161 1.991 ( 7.710 3.112 0.000) 8.315 2.119 ( 2.466 15.095 0.000) 15.295 2.748 ( 2.460 5.017 0.000) 5.588 2.874 ( 1.661 6.640 0.000) 6.845 2.982 ( 1.567 0.607 0.000) 1.680 3.151 ( 0.012 -3.219 0.000) 3.219 3.292 ( -0.690 2.024 0.000) 2.138 3.330 ( 1.885 0.487 0.000) 1.947 4.236 ( 13.876 11.854 0.000) 18.251 5.242 ( 0.591 -3.528 0.000) 3.577 5.327 ( 13.976 -0.059 0.000) 13.976 8.235 ( -14.559 2.364 0.000) 14.750 10.248 ( 20.275 -42.183 0.000) 46.803 10.322 ( 24.801 -27.595 0.000) 37.102 11.027 ( 8.496 -15.292 0.000) 17.494 11.725 ( -2.138 -10.782 0.000) 10.992 12.079 ( -6.178 5.903 0.000) 8.545 12.278 ( -16.020 -25.158 0.000) 29.825 12.530 ( -12.213 -3.384 0.000) 12.673 12.657 ( -0.412 -4.982 0.000) 4.999 14.581 ( 5.685 20.876 0.000) 21.636 14.748 ( -5.632 5.656 0.000) 7.982 15.528 ( -5.967 24.973 0.000) 25.677 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 2.452 4.411 0.000) 5.047 2.098 ( 6.764 9.134 0.000) 11.366 2.152 ( 0.616 12.866 0.000) 12.880 2.772 ( 0.387 7.862 0.000) 7.871 2.899 ( 0.759 5.268 0.000) 5.322 2.994 ( 0.207 0.230 0.000) 0.309 3.146 ( -0.265 -2.707 0.000) 2.720 3.284 ( -0.214 1.576 0.000) 1.591 3.343 ( -0.159 0.223 0.000) 0.274 4.434 ( 5.412 9.273 0.000) 10.737 5.266 ( 1.066 -3.707 0.000) 3.857 5.515 ( 4.930 0.162 0.000) 4.932 8.027 ( -5.750 3.792 0.000) 6.888 10.574 ( 10.548 -33.517 0.000) 35.138 10.711 ( 12.236 -21.735 0.000) 24.942 11.119 ( 1.268 -39.904 0.000) 39.924 11.733 ( 3.280 -10.084 0.000) 10.604 11.966 ( -13.413 -38.292 0.000) 40.573 11.978 ( -3.231 -2.185 0.000) 3.901 12.352 ( -4.953 15.028 0.000) 15.823 12.651 ( -0.207 -4.429 0.000) 4.434 14.655 ( 1.840 21.673 0.000) 21.751 14.677 ( -1.734 8.142 0.000) 8.324 15.445 ( -2.238 26.082 0.000) 26.178 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 16.212 16.212 0.000) 22.927 1.103 ( 13.633 13.633 0.000) 19.280 2.245 ( 12.303 12.303 0.000) 17.399 2.272 ( 9.649 9.649 0.000) 13.646 2.367 ( 18.510 18.510 0.000) 26.177 2.630 ( 5.966 5.966 0.000) 8.437 3.003 ( -3.447 -3.447 0.000) 4.875 3.253 ( 0.507 0.507 0.000) 0.717 3.526 ( 4.718 4.718 0.000) 6.672 3.933 ( 13.961 13.961 0.000) 19.744 4.141 ( 10.972 10.972 0.000) 15.517 5.517 ( -8.641 -8.641 0.000) 12.220 8.583 ( -10.493 -10.493 0.000) 14.839 8.608 ( -1.501 -1.501 0.000) 2.123 9.380 ( -6.679 -6.679 0.000) 9.445 10.337 ( 12.793 12.793 0.000) 18.092 11.966 ( -10.742 -10.742 0.000) 15.191 12.461 ( 3.167 3.167 0.000) 4.479 12.497 ( 5.055 5.055 0.000) 7.149 12.767 ( -12.381 -12.381 0.000) 17.509 12.983 ( -15.010 -15.010 0.000) 21.227 14.285 ( 16.114 16.114 0.000) 22.789 15.225 ( -7.952 -7.952 0.000) 11.246 16.152 ( 6.309 6.309 0.000) 8.922 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 19.399 13.506 0.000) 23.638 1.457 ( 20.144 5.965 0.000) 21.009 2.320 ( 3.521 18.195 0.000) 18.532 2.633 ( 17.740 2.069 0.000) 17.860 2.644 ( 8.825 9.813 0.000) 13.198 2.783 ( 9.509 4.294 0.000) 10.434 2.969 ( 0.346 -3.692 0.000) 3.709 3.270 ( 1.234 1.567 0.000) 1.994 3.551 ( -1.934 10.106 0.000) 10.289 4.113 ( 8.761 22.274 0.000) 23.936 4.533 ( 23.611 1.426 0.000) 23.654 5.333 ( -9.236 -6.195 0.000) 11.121 8.479 ( -1.057 -22.067 0.000) 22.093 8.745 ( 14.118 -22.726 0.000) 26.754 9.210 ( -9.511 -10.231 0.000) 13.969 10.535 ( 7.631 -1.566 0.000) 7.790 11.730 ( -12.391 -15.399 0.000) 19.766 12.483 ( -4.310 7.468 0.000) 8.622 12.519 ( -11.194 -11.800 0.000) 16.265 12.567 ( -0.562 -2.984 0.000) 3.037 12.705 ( -10.147 -17.257 0.000) 20.019 14.596 ( 14.990 19.899 0.000) 24.913 15.070 ( -7.167 -2.317 0.000) 7.533 16.191 ( -1.539 15.187 0.000) 15.265 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 19.724 12.036 0.000) 23.106 1.832 ( 16.851 5.692 0.000) 17.786 2.397 ( 4.215 18.166 0.000) 18.648 2.771 ( 5.432 6.596 0.000) 8.545 2.907 ( 2.556 0.522 0.000) 2.608 2.913 ( 9.828 2.765 0.000) 10.209 3.044 ( 6.308 -1.637 0.000) 6.517 3.305 ( 2.255 1.747 0.000) 2.853 3.478 ( -4.718 11.049 0.000) 12.015 4.316 ( 11.395 21.013 0.000) 23.904 4.981 ( 21.018 0.977 0.000) 21.041 5.185 ( -5.119 -5.964 0.000) 7.860 8.452 ( -4.754 -12.893 0.000) 13.741 9.105 ( 2.377 -30.574 0.000) 30.666 9.117 ( 22.771 -36.562 0.000) 43.073 10.632 ( 1.652 -14.344 0.000) 14.439 11.492 ( -11.852 -22.487 0.000) 25.419 12.226 ( -17.173 -14.380 0.000) 22.398 12.243 ( -15.918 -15.082 0.000) 21.928 12.547 ( -2.144 -6.481 0.000) 6.827 12.653 ( 0.919 5.911 0.000) 5.982 14.859 ( 11.434 22.262 0.000) 25.027 14.958 ( -4.122 4.328 0.000) 5.976 16.123 ( -4.666 20.579 0.000) 21.102 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 16.851 11.739 0.000) 20.537 2.097 ( 9.870 7.768 0.000) 12.560 2.478 ( 3.656 19.559 0.000) 19.898 2.873 ( 4.744 6.869 0.000) 8.348 2.938 ( 1.057 -0.895 0.000) 1.385 3.016 ( 1.466 3.704 0.000) 3.983 3.141 ( 2.943 1.724 0.000) 3.411 3.344 ( 1.235 0.913 0.000) 1.536 3.391 ( -3.563 8.915 0.000) 9.601 4.535 ( 10.033 17.658 0.000) 20.309 5.139 ( 0.060 -6.840 0.000) 6.840 5.334 ( 14.244 1.024 0.000) 14.281 8.278 ( -10.596 0.820 0.000) 10.628 9.334 ( 18.902 -48.355 0.000) 51.918 9.615 ( 27.216 -41.648 0.000) 49.752 10.564 ( -9.508 -27.895 0.000) 29.470 11.242 ( -14.747 -34.202 0.000) 37.246 11.916 ( -15.810 -12.609 0.000) 20.222 11.917 ( -12.709 -19.301 0.000) 23.109 12.500 ( -2.213 -11.562 0.000) 11.772 12.673 ( 0.857 13.396 0.000) 13.423 14.905 ( -1.418 9.957 0.000) 10.058 15.039 ( 6.806 23.511 0.000) 24.476 16.031 ( -4.233 23.456 0.000) 23.835 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 3.106 9.060 0.000) 9.578 2.299 ( 8.183 12.155 0.000) 14.653 2.522 ( 0.578 21.695 0.000) 21.703 2.941 ( 1.635 2.548 0.000) 3.027 2.954 ( 0.773 4.101 0.000) 4.174 3.014 ( -0.633 2.571 0.000) 2.648 3.166 ( 0.199 5.774 0.000) 5.777 3.348 ( -0.928 5.758 0.000) 5.832 3.349 ( -0.280 0.456 0.000) 0.535 4.680 ( 4.031 15.144 0.000) 15.671 5.157 ( 0.943 -7.317 0.000) 7.378 5.526 ( 5.033 1.103 0.000) 5.153 8.114 ( -4.736 4.094 0.000) 6.261 9.774 ( 24.047 -46.922 0.000) 52.725 10.142 ( 23.221 -35.403 0.000) 42.339 10.254 ( -20.800 -43.435 0.000) 48.158 10.889 ( -18.805 -51.690 0.000) 55.005 11.693 ( -5.781 -9.036 0.000) 10.727 11.756 ( -3.786 -18.481 0.000) 18.865 12.469 ( -0.836 -13.735 0.000) 13.761 12.685 ( 0.292 16.108 0.000) 16.110 14.891 ( -0.230 12.976 0.000) 12.978 15.127 ( 2.211 24.045 0.000) 24.146 15.971 ( -1.649 24.708 0.000) 24.763 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 17.404 17.404 0.000) 24.613 1.678 ( 15.458 15.458 0.000) 21.861 2.598 ( 6.999 6.999 0.000) 9.898 2.767 ( 13.870 13.870 0.000) 19.615 2.811 ( 5.534 5.534 0.000) 7.827 2.862 ( 5.356 5.356 0.000) 7.574 2.932 ( 0.078 0.078 0.000) 0.110 3.305 ( 1.925 1.925 0.000) 2.723 3.695 ( 3.343 3.343 0.000) 4.728 4.523 ( 15.393 15.393 0.000) 21.769 4.652 ( 14.303 14.303 0.000) 20.228 5.191 ( -7.887 -7.887 0.000) 11.153 8.114 ( -12.766 -12.766 0.000) 18.055 8.446 ( -7.024 -7.024 0.000) 9.934 8.998 ( -12.747 -12.747 0.000) 18.027 10.458 ( -5.078 -5.078 0.000) 7.181 11.382 ( -19.010 -19.010 0.000) 26.884 12.242 ( -22.600 -22.600 0.000) 31.961 12.244 ( -13.420 -13.420 0.000) 18.978 12.512 ( -6.033 -6.033 0.000) 8.532 12.709 ( 7.970 7.970 0.000) 11.272 14.968 ( 17.398 17.398 0.000) 24.604 15.045 ( -0.026 -0.026 0.000) 0.037 16.392 ( 5.540 5.540 0.000) 7.835 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 18.624 15.841 0.000) 24.450 2.011 ( 16.866 12.227 0.000) 20.831 2.699 ( 5.035 11.061 0.000) 12.153 2.898 ( 4.545 4.272 0.000) 6.238 2.911 ( 0.437 2.774 0.000) 2.808 3.024 ( 7.090 -0.859 0.000) 7.142 3.043 ( 11.584 11.448 0.000) 16.287 3.342 ( 1.690 1.904 0.000) 2.545 3.688 ( -3.170 8.613 0.000) 9.178 4.735 ( 9.400 20.935 0.000) 22.948 5.036 ( 19.942 4.881 0.000) 20.531 5.047 ( -5.947 -7.853 0.000) 9.851 8.016 ( 2.979 -25.694 0.000) 25.866 8.471 ( 9.283 -26.872 0.000) 28.430 8.707 ( -15.812 -14.567 0.000) 21.499 10.335 ( -8.673 -14.075 0.000) 16.532 10.998 ( -20.182 -26.212 0.000) 33.081 11.787 ( -22.295 -26.944 0.000) 34.972 11.974 ( -14.649 -12.563 0.000) 19.298 12.345 ( -9.556 -14.526 0.000) 17.387 12.841 ( 5.233 9.571 0.000) 10.908 15.069 ( 2.310 6.818 0.000) 7.198 15.265 ( 12.562 18.453 0.000) 22.323 16.435 ( -0.349 11.079 0.000) 11.085 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 11.137 11.977 0.000) 16.355 2.307 ( 16.786 14.975 0.000) 22.495 2.804 ( 5.190 11.882 0.000) 12.966 2.904 ( -0.536 -0.660 0.000) 0.850 3.003 ( 4.753 5.067 0.000) 6.947 3.164 ( 7.312 1.020 0.000) 7.382 3.182 ( 2.506 14.240 0.000) 14.459 3.365 ( 0.439 1.142 0.000) 1.224 3.603 ( -4.772 10.780 0.000) 11.789 4.903 ( 7.322 19.132 0.000) 20.485 4.977 ( -1.116 -9.445 0.000) 9.510 5.376 ( 13.896 3.388 0.000) 14.303 8.172 ( 6.867 -17.740 0.000) 19.022 8.470 ( -1.752 -32.642 0.000) 32.689 8.796 ( 23.152 -38.703 0.000) 45.099 10.053 ( -21.089 -21.632 0.000) 30.211 10.563 ( -24.951 -32.992 0.000) 41.364 11.428 ( -12.815 -29.575 0.000) 32.232 11.671 ( -14.860 -13.002 0.000) 19.745 12.187 ( -5.869 -20.311 0.000) 21.142 12.918 ( 2.720 10.546 0.000) 10.891 15.122 ( 2.625 11.512 0.000) 11.808 15.460 ( 7.234 18.706 0.000) 20.056 16.406 ( -2.048 14.422 0.000) 14.567 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 3.725 12.714 0.000) 13.248 2.571 ( 8.380 15.112 0.000) 17.280 2.883 ( 2.358 11.572 0.000) 11.809 2.892 ( -0.421 -2.288 0.000) 2.327 3.064 ( 1.489 3.085 0.000) 3.426 3.173 ( -1.858 16.364 0.000) 16.469 3.295 ( 4.791 6.496 0.000) 8.072 3.361 ( -0.429 0.719 0.000) 0.837 3.519 ( -3.213 10.377 0.000) 10.863 4.981 ( 0.638 -10.499 0.000) 10.518 5.007 ( 2.864 17.519 0.000) 17.751 5.564 ( 4.942 2.847 0.000) 5.703 8.123 ( -4.176 -5.530 0.000) 6.930 8.786 ( 23.628 -50.614 0.000) 55.858 9.349 ( 31.790 -42.652 0.000) 53.196 9.545 ( -26.460 -26.394 0.000) 37.374 9.998 ( -31.853 -37.507 0.000) 49.207 11.281 ( -3.072 -29.318 0.000) 29.479 11.455 ( -5.951 -14.958 0.000) 16.098 12.114 ( -1.765 -22.273 0.000) 22.343 12.952 ( 0.838 10.956 0.000) 10.988 15.160 ( 1.095 13.752 0.000) 13.796 15.553 ( 2.316 18.701 0.000) 18.844 16.373 ( -0.993 15.913 0.000) 15.944 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 17.245 17.245 0.000) 24.388 2.287 ( 14.769 14.769 0.000) 20.887 2.860 ( 6.776 6.776 0.000) 9.583 2.939 ( 0.706 0.706 0.000) 0.998 3.001 ( 4.592 4.592 0.000) 6.495 3.043 ( 4.171 4.171 0.000) 5.899 3.313 ( 13.615 13.615 0.000) 19.255 3.374 ( 1.194 1.194 0.000) 1.688 3.787 ( 1.603 1.603 0.000) 2.267 4.891 ( -7.494 -7.494 0.000) 10.598 5.100 ( 13.377 13.377 0.000) 18.918 5.187 ( 12.076 12.076 0.000) 17.077 7.634 ( -10.850 -10.850 0.000) 15.345 8.124 ( -7.353 -7.353 0.000) 10.399 8.396 ( -17.343 -17.343 0.000) 24.527 10.093 ( -11.933 -11.933 0.000) 16.876 10.487 ( -25.742 -25.742 0.000) 36.405 11.226 ( -28.291 -28.291 0.000) 40.009 11.731 ( -13.142 -13.142 0.000) 18.585 11.997 ( -19.009 -19.009 0.000) 26.883 12.994 ( 5.996 5.996 0.000) 8.480 15.212 ( 7.261 7.261 0.000) 10.269 15.573 ( 12.693 12.693 0.000) 17.950 16.575 ( 3.715 3.715 0.000) 5.254 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 10.671 12.562 0.000) 16.483 2.614 ( 15.986 15.789 0.000) 22.469 2.918 ( -1.988 1.568 0.000) 2.532 2.984 ( 5.456 8.186 0.000) 9.838 3.081 ( 2.624 4.524 0.000) 5.230 3.203 ( 11.320 2.769 0.000) 11.653 3.385 ( -0.025 0.983 0.000) 0.983 3.519 ( 6.402 17.373 0.000) 18.515 3.771 ( -2.692 5.753 0.000) 6.352 4.778 ( -3.460 -10.468 0.000) 11.025 5.264 ( 5.837 16.946 0.000) 17.923 5.463 ( 12.535 5.190 0.000) 13.567 7.619 ( 8.733 -26.092 0.000) 27.515 8.062 ( -15.173 -18.687 0.000) 24.071 8.194 ( 13.952 -20.518 0.000) 24.813 9.762 ( -23.656 -8.520 0.000) 25.143 9.967 ( -27.830 -27.542 0.000) 39.154 10.778 ( -14.897 -35.596 0.000) 38.587 11.407 ( -18.613 -13.529 0.000) 23.010 11.710 ( -9.098 -27.451 0.000) 28.919 13.082 ( 3.046 6.239 0.000) 6.943 15.340 ( 5.358 10.211 0.000) 11.532 15.766 ( 7.067 12.413 0.000) 14.284 16.607 ( 0.242 6.575 0.000) 6.579 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( 4.575 11.993 0.000) 12.836 2.874 ( -1.961 0.520 0.000) 2.029 2.877 ( 9.380 15.310 0.000) 17.955 3.045 ( 0.227 7.799 0.000) 7.803 3.113 ( 0.744 3.739 0.000) 3.813 3.380 ( -0.225 1.354 0.000) 1.373 3.409 ( 7.478 4.892 0.000) 8.936 3.570 ( 0.085 20.643 0.000) 20.643 3.704 ( -3.231 7.613 0.000) 8.270 4.750 ( -0.070 -12.733 0.000) 12.733 5.344 ( 2.132 16.048 0.000) 16.189 5.635 ( 4.544 4.146 0.000) 6.152 7.830 ( -2.870 -25.474 0.000) 25.635 7.907 ( 10.844 -33.696 0.000) 35.398 8.613 ( 24.873 -29.094 0.000) 38.277 9.256 ( -20.856 -4.463 0.000) 21.328 9.391 ( -28.238 -24.852 0.000) 37.617 10.624 ( -2.744 -36.669 0.000) 36.771 11.122 ( -8.136 -18.300 0.000) 20.027 11.601 ( -2.622 -29.353 0.000) 29.469 13.120 ( 0.918 6.287 0.000) 6.354 15.413 ( 1.949 11.534 0.000) 11.698 15.856 ( 2.223 12.173 0.000) 12.374 16.604 ( -0.274 7.985 0.000) 7.989 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 7.106 7.106 0.000) 10.050 2.910 ( 13.674 13.674 0.000) 19.338 2.928 ( -0.729 -0.729 0.000) 1.031 3.143 ( 7.313 7.313 0.000) 10.342 3.251 ( 7.320 7.320 0.000) 10.352 3.258 ( 7.388 7.388 0.000) 10.448 3.401 ( 0.940 0.940 0.000) 1.329 3.810 ( 11.125 11.125 0.000) 15.733 3.829 ( 0.391 0.391 0.000) 0.553 4.587 ( -8.055 -8.055 0.000) 11.392 5.539 ( 8.585 8.585 0.000) 12.141 5.573 ( 7.415 7.415 0.000) 10.486 7.303 ( -5.785 -5.785 0.000) 8.181 7.689 ( -17.463 -17.463 0.000) 24.696 8.027 ( 3.484 3.484 0.000) 4.927 9.465 ( -24.139 -24.139 0.000) 34.138 9.616 ( -11.218 -11.218 0.000) 15.864 10.120 ( -25.991 -25.991 0.000) 36.756 11.158 ( -16.197 -16.197 0.000) 22.907 11.161 ( -21.222 -21.222 0.000) 30.012 13.171 ( 3.061 3.061 0.000) 4.328 15.510 ( 6.874 6.874 0.000) 9.722 15.953 ( 6.734 6.734 0.000) 9.524 16.687 ( 2.055 2.055 0.000) 2.906 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 3.681 3.355 0.000) 4.980 2.899 ( -2.115 0.972 0.000) 2.327 3.127 ( 7.870 9.252 0.000) 12.146 3.221 ( -0.326 8.370 0.000) 8.376 3.283 ( 0.743 12.951 0.000) 12.972 3.438 ( 2.385 6.052 0.000) 6.505 3.485 ( 8.181 2.771 0.000) 8.638 3.803 ( -2.096 2.424 0.000) 3.204 3.929 ( 1.598 15.127 0.000) 15.211 4.491 ( -1.780 -13.233 0.000) 13.352 5.615 ( 1.699 11.068 0.000) 11.198 5.715 ( 4.084 3.592 0.000) 5.439 7.326 ( 4.764 -17.638 0.000) 18.270 7.434 ( -7.653 -19.256 0.000) 20.721 8.261 ( 15.777 -6.672 0.000) 17.129 9.008 ( -20.087 -14.453 0.000) 24.747 9.260 ( -16.029 2.535 0.000) 16.228 9.891 ( -2.427 -35.762 0.000) 35.844 10.768 ( -11.171 -16.595 0.000) 20.005 11.001 ( -4.406 -29.784 0.000) 30.108 13.209 ( 0.897 3.006 0.000) 3.137 15.603 ( 2.410 7.527 0.000) 7.903 16.038 ( 2.089 6.514 0.000) 6.841 16.707 ( 0.334 3.025 0.000) 3.043 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 1.311 1.311 0.000) 1.854 2.901 ( -0.445 -0.445 0.000) 0.630 3.255 ( 3.896 3.896 0.000) 5.509 3.297 ( 0.474 0.474 0.000) 0.671 3.514 ( 4.935 4.935 0.000) 6.979 3.525 ( 4.266 4.266 0.000) 6.034 3.616 ( 8.326 8.326 0.000) 11.775 3.808 ( -1.284 -1.284 0.000) 1.815 4.135 ( 4.620 4.620 0.000) 6.534 4.267 ( -7.265 -7.265 0.000) 10.274 5.764 ( 2.847 2.847 0.000) 4.026 5.767 ( 2.468 2.468 0.000) 3.491 7.102 ( -6.637 -6.637 0.000) 9.386 7.216 ( -2.860 -2.860 0.000) 4.044 8.279 ( 4.630 4.630 0.000) 6.548 8.801 ( -6.584 -6.584 0.000) 9.312 9.287 ( -4.665 -4.665 0.000) 6.597 9.351 ( -11.040 -11.040 0.000) 15.613 10.512 ( -9.558 -9.558 0.000) 13.517 10.543 ( -11.872 -11.872 0.000) 16.790 13.246 ( 0.861 0.861 0.000) 1.218 15.703 ( 2.602 2.602 0.000) 3.680 16.120 ( 2.006 2.006 0.000) 2.837 16.740 ( 0.674 0.674 0.000) 0.953 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -0.000 -0.000 12.301) 12.301 0.250 ( 0.000 0.000 12.301) 12.301 0.609 ( 0.000 0.000 30.858) 30.858 1.665 ( -0.000 -0.000 -0.519) 0.519 1.665 ( -0.000 -0.000 -0.519) 0.519 2.380 ( 0.000 0.000 0.114) 0.114 2.380 ( 0.000 0.000 0.114) 0.114 3.294 ( 0.000 0.000 -1.005) 1.005 3.294 ( 0.000 0.000 -1.005) 1.005 3.460 ( -0.000 -0.000 -11.503) 11.503 4.633 ( -0.000 -0.000 5.322) 5.322 6.067 ( -0.000 0.000 0.276) 0.276 8.614 ( 0.000 0.000 0.033) 0.033 8.614 ( -0.000 -0.000 0.033) 0.033 9.021 ( 0.000 0.000 0.009) 0.009 9.021 ( -0.000 -0.000 0.009) 0.009 9.582 ( 0.000 0.000 0.395) 0.395 12.317 ( 0.000 0.000 -0.248) 0.248 13.302 ( 0.000 0.000 0.163) 0.163 13.302 ( 0.000 0.000 0.163) 0.163 13.574 ( 0.000 0.000 -0.119) 0.119 13.574 ( 0.000 0.000 -0.119) 0.119 15.451 ( 0.000 0.000 4.123) 4.123 15.722 ( 0.000 0.000 -0.058) 0.058 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 4.729 0.000 20.681) 21.214 0.633 ( 25.924 0.000 4.146) 26.253 0.932 ( 37.872 0.000 3.927) 38.075 1.695 ( 2.867 0.000 -0.329) 2.886 1.856 ( 17.254 0.000 2.332) 17.411 2.409 ( 2.902 0.000 0.186) 2.908 2.776 ( 19.170 0.000 -17.301) 25.823 3.217 ( -3.801 0.000 -5.484) 6.673 3.288 ( -0.638 0.000 -1.008) 1.193 3.644 ( 13.973 0.000 -5.332) 14.955 3.950 ( -23.489 0.000 25.078) 34.361 5.950 ( -9.845 0.000 1.318) 9.932 8.733 ( 11.975 0.000 0.050) 11.975 9.134 ( 11.370 0.000 0.005) 11.370 9.156 ( 10.480 0.000 1.446) 10.580 9.582 ( 1.689 0.000 0.348) 1.725 10.707 ( 84.120 0.000 -72.071) 110.772 12.284 ( -3.037 0.000 -0.655) 3.106 13.193 ( -12.516 0.000 21.142) 24.570 13.277 ( -2.543 0.000 0.125) 2.546 13.536 ( -3.792 0.000 -0.090) 3.794 13.618 ( 7.815 0.000 -2.098) 8.092 15.455 ( -0.910 0.000 -15.113) 15.140 15.639 ( -6.842 0.000 -1.253) 6.956 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 15.211 0.000 11.717) 19.200 1.119 ( 22.599 0.000 1.320) 22.637 1.677 ( 35.225 0.000 -3.951) 35.446 1.768 ( 4.181 0.000 0.084) 4.182 2.271 ( 23.546 0.000 6.034) 24.307 2.489 ( 5.065 0.000 0.397) 5.081 3.018 ( 7.052 0.000 -12.117) 14.020 3.188 ( 0.761 0.000 -5.671) 5.722 3.269 ( -1.181 0.000 -1.017) 1.559 3.626 ( -7.582 0.000 13.634) 15.600 4.060 ( 21.859 0.000 -2.808) 22.039 5.716 ( -12.929 0.000 1.697) 13.040 9.070 ( 21.644 0.000 0.085) 21.644 9.210 ( -6.887 0.000 3.600) 7.772 9.456 ( 20.805 0.000 0.007) 20.805 9.784 ( 18.617 0.000 0.799) 18.634 11.633 ( 23.683 0.000 -31.246) 39.207 12.218 ( -2.945 0.000 -2.324) 3.751 12.895 ( -15.834 0.000 23.448) 28.293 13.201 ( -5.081 0.000 0.019) 5.081 13.424 ( -7.635 0.000 -0.013) 7.635 13.832 ( 12.357 0.000 2.902) 12.693 15.365 ( -9.047 0.000 -8.568) 12.461 15.510 ( -5.276 0.000 -13.726) 14.705 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 20.223 0.000 6.502) 21.243 1.507 ( 16.780 0.000 0.071) 16.780 1.849 ( 3.925 0.000 0.490) 3.956 2.255 ( 22.277 0.000 -7.895) 23.635 2.600 ( 5.940 0.000 0.695) 5.980 2.728 ( 20.768 0.000 9.043) 22.651 3.121 ( 5.002 0.000 -7.739) 9.215 3.218 ( 1.504 0.000 -4.030) 4.302 3.242 ( -1.509 0.000 -1.029) 1.826 3.562 ( 2.096 0.000 6.320) 6.658 4.522 ( 23.964 0.000 -2.359) 24.079 5.476 ( -10.662 0.000 1.711) 10.798 8.961 ( -17.023 0.000 3.708) 17.422 9.558 ( 27.198 0.000 0.109) 27.199 9.932 ( 27.036 0.000 0.042) 27.036 10.185 ( 20.170 0.000 1.343) 20.214 11.868 ( 2.616 0.000 -8.119) 8.530 12.198 ( 0.214 0.000 -3.383) 3.390 12.622 ( -10.369 0.000 10.185) 14.535 13.077 ( -7.551 0.000 -0.136) 7.552 13.235 ( -11.566 0.000 0.087) 11.567 14.073 ( 11.594 0.000 6.066) 13.085 15.135 ( -13.049 0.000 -0.779) 13.073 15.412 ( -5.273 0.000 -15.428) 16.304 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 20.708 0.000 5.266) 21.367 1.780 ( 11.063 0.000 -0.649) 11.082 1.918 ( 2.984 0.000 0.841) 3.100 2.540 ( 7.542 0.000 -8.299) 11.214 2.713 ( 5.349 0.000 0.984) 5.439 2.989 ( 5.180 0.000 6.663) 8.440 3.212 ( -1.489 0.000 -1.043) 1.818 3.228 ( 2.870 0.000 -3.969) 4.898 3.255 ( 4.689 0.000 -0.966) 4.788 3.745 ( 15.649 0.000 -0.157) 15.650 4.969 ( 20.798 0.000 -1.644) 20.863 5.323 ( -4.401 0.000 1.530) 4.660 8.578 ( -20.905 0.000 1.535) 20.961 10.107 ( 27.720 0.000 0.116) 27.720 10.496 ( 29.744 0.000 0.122) 29.744 10.545 ( 16.184 0.000 0.817) 16.204 11.848 ( -2.545 0.000 -1.096) 2.772 12.129 ( -7.450 0.000 3.498) 8.230 12.537 ( 0.640 0.000 -3.072) 3.138 12.907 ( -9.651 0.000 -0.325) 9.656 12.968 ( -15.540 0.000 0.185) 15.541 14.273 ( 8.398 0.000 6.600) 10.681 14.884 ( -11.885 0.000 -0.086) 11.886 15.301 ( -5.839 0.000 -9.337) 11.012 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 17.099 0.000 6.013) 18.125 1.939 ( 4.356 0.000 -0.740) 4.418 1.975 ( 3.665 0.000 0.766) 3.744 2.612 ( 1.152 0.000 -6.947) 7.042 2.803 ( 3.578 0.000 1.210) 3.777 3.009 ( -1.257 0.000 1.402) 1.883 3.187 ( -1.062 0.000 -1.064) 1.503 3.253 ( 1.079 0.000 -3.073) 3.257 3.337 ( 1.733 0.000 2.195) 2.796 4.072 ( 15.065 0.000 -3.681) 15.508 5.296 ( 2.946 0.000 1.490) 3.301 5.321 ( 12.381 0.000 -0.476) 12.391 8.185 ( -17.733 0.000 -2.385) 17.893 10.612 ( 22.536 0.000 0.134) 22.536 10.814 ( 10.905 0.000 0.233) 10.907 11.082 ( 29.249 0.000 0.246) 29.250 11.806 ( -1.461 0.000 1.080) 1.816 11.971 ( -7.326 0.000 1.983) 7.590 12.564 ( 1.075 0.000 -3.310) 3.480 12.622 ( -19.402 0.000 0.158) 19.403 12.710 ( -9.976 0.000 -0.446) 9.986 14.395 ( 4.080 0.000 5.155) 6.575 14.688 ( -7.711 0.000 -0.369) 7.720 15.196 ( -4.398 0.000 -3.549) 5.651 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 0.651 0.000 0.487) 0.813 2.042 ( 1.954 0.000 -0.532) 2.025 2.129 ( 7.085 0.000 7.695) 10.460 2.619 ( 0.003 0.000 -5.967) 5.967 2.850 ( 1.227 0.000 1.342) 1.819 2.981 ( -0.976 0.000 -1.860) 2.100 3.172 ( -0.370 0.000 -1.083) 1.144 3.281 ( 1.958 0.000 -1.796) 2.657 3.327 ( -2.065 0.000 1.368) 2.477 4.283 ( 5.679 0.000 -5.228) 7.719 5.335 ( 1.476 0.000 2.963) 3.310 5.507 ( 4.934 0.000 -0.715) 4.986 7.930 ( -7.067 0.000 -5.527) 8.971 10.943 ( 9.528 0.000 0.181) 9.530 10.964 ( 4.055 0.000 0.060) 4.055 11.620 ( 23.662 0.000 0.477) 23.667 11.791 ( -0.191 0.000 2.348) 2.356 11.865 ( -3.019 0.000 0.213) 3.026 12.218 ( -20.164 0.000 0.035) 20.164 12.550 ( -5.038 0.000 -0.606) 5.075 12.573 ( 0.022 0.000 -2.309) 2.309 14.443 ( 1.062 0.000 3.296) 3.463 14.585 ( -2.689 0.000 -0.802) 2.806 15.137 ( -1.508 0.000 0.388) 1.557 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 4.870 4.870 18.070) 19.338 0.618 ( 12.452 12.452 3.871) 18.030 1.351 ( 29.100 29.100 -0.638) 41.158 1.825 ( 7.712 7.712 -0.965) 10.949 1.928 ( 11.104 11.104 4.810) 16.424 2.441 ( 3.249 3.249 0.157) 4.598 2.890 ( 6.827 6.827 -15.361) 18.143 3.144 ( -0.709 -0.709 -5.643) 5.731 3.470 ( 8.620 8.620 -0.734) 12.213 3.637 ( 0.289 0.289 1.104) 1.177 3.848 ( -3.088 -3.088 13.842) 14.515 5.869 ( -7.764 -7.764 1.478) 11.079 8.621 ( 0.251 0.251 0.156) 0.387 8.917 ( -5.252 -5.252 0.969) 7.491 9.549 ( -2.022 -2.022 0.495) 2.902 9.571 ( 22.982 22.982 1.484) 32.536 11.320 ( 37.397 37.397 -51.156) 73.580 12.238 ( -4.283 -4.283 -0.890) 6.123 13.119 ( -9.377 -9.377 27.086) 30.159 13.160 ( -7.055 -7.055 0.074) 9.977 13.428 ( -7.410 -7.410 0.153) 10.480 13.776 ( 11.691 11.691 0.439) 16.539 15.509 ( -2.665 -2.665 -10.872) 11.507 15.621 ( 2.652 2.652 -14.597) 15.071 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 15.369 6.341 9.750) 19.274 1.018 ( 23.342 -3.355 1.732) 23.645 1.886 ( 14.813 15.588 -2.553) 21.655 1.954 ( 16.388 16.900 -1.545) 23.591 2.291 ( 21.880 2.551 6.210) 22.887 2.533 ( 6.066 3.927 0.241) 7.230 2.957 ( 1.248 -4.369 -10.022) 11.004 3.197 ( 3.956 3.891 -5.183) 7.593 3.464 ( -4.799 10.730 2.161) 11.951 3.655 ( 0.761 6.077 6.929) 9.248 4.057 ( 20.843 0.167 -2.200) 20.960 5.670 ( -11.659 -4.655 1.766) 12.677 8.814 ( 16.913 -18.002 -0.231) 24.702 8.915 ( 3.406 -19.067 2.476) 19.526 9.468 ( -3.769 -1.718 0.628) 4.189 10.049 ( 23.395 18.735 2.029) 30.041 11.842 ( 15.461 16.410 -23.270) 32.401 12.147 ( -3.172 -6.833 -3.116) 8.152 12.874 ( -13.167 -2.032 21.386) 25.196 13.031 ( -7.250 -13.357 0.725) 15.215 13.269 ( -9.007 -12.636 0.941) 15.545 14.027 ( 13.310 15.272 4.968) 20.858 15.347 ( -10.930 -4.231 -1.741) 11.849 15.682 ( 1.012 15.204 -22.408) 27.098 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 19.865 5.674 5.593) 21.403 1.450 ( 19.664 -3.320 0.406) 19.946 1.996 ( 4.160 13.801 0.600) 14.427 2.376 ( 17.637 10.058 -6.164) 21.218 2.621 ( 8.278 2.036 0.589) 8.545 2.760 ( 18.172 2.676 7.074) 19.683 2.988 ( 2.608 -7.169 -7.311) 10.566 3.249 ( 1.301 3.220 -2.302) 4.166 3.375 ( -3.837 6.809 1.545) 7.967 3.716 ( 6.383 15.523 1.227) 16.829 4.515 ( 24.092 -0.480 -1.995) 24.179 5.445 ( -10.368 -3.166 1.741) 10.980 8.870 ( -9.350 -11.060 3.535) 14.907 9.258 ( 25.526 -25.795 -0.206) 36.291 9.515 ( 10.846 -22.767 0.130) 25.219 10.470 ( 19.175 11.816 1.586) 22.579 11.901 ( -4.979 -1.665 -3.451) 6.282 12.206 ( 5.388 3.641 -7.155) 9.669 12.641 ( -9.681 1.828 9.299) 13.547 12.868 ( -9.245 -16.903 -0.132) 19.266 13.065 ( -11.739 -14.620 1.527) 18.812 14.285 ( 12.532 17.802 7.156) 22.917 15.117 ( -11.898 -1.985 -0.250) 12.065 15.655 ( -3.308 20.405 -16.346) 26.353 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 20.250 4.917 4.449) 21.308 1.777 ( 13.422 0.356 -0.378) 13.432 2.072 ( 3.519 14.336 1.062) 14.800 2.609 ( 6.688 6.182 -5.899) 10.851 2.755 ( 5.672 3.626 -1.473) 6.891 2.981 ( 3.624 -2.675 1.410) 4.720 3.109 ( 7.504 -2.728 1.714) 8.167 3.262 ( 0.286 2.457 -2.696) 3.659 3.326 ( -0.384 4.024 1.384) 4.273 3.920 ( 13.679 15.828 -1.629) 20.983 4.966 ( 20.985 -0.199 -1.405) 21.033 5.292 ( -4.602 -3.134 1.543) 5.777 8.574 ( -18.484 -1.006 1.625) 18.583 9.790 ( 27.634 -29.307 -0.448) 40.284 9.845 ( 20.500 -39.191 0.652) 44.233 10.801 ( 14.419 1.298 0.632) 14.491 11.794 ( -4.858 -8.109 -0.829) 9.489 12.214 ( -4.577 7.327 1.214) 8.723 12.498 ( -7.416 -5.957 -1.965) 9.713 12.693 ( -6.572 -14.332 -0.404) 15.773 12.811 ( -13.783 -12.600 1.567) 18.740 14.504 ( 9.446 19.877 7.653) 23.300 14.899 ( -9.783 1.669 -0.104) 9.925 15.569 ( -4.950 22.834 -10.062) 25.439 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 16.358 4.710 4.601) 17.633 1.980 ( 7.432 3.232 -0.962) 8.161 2.134 ( 2.800 14.975 1.448) 15.303 2.683 ( 1.714 6.587 -6.009) 9.080 2.845 ( 3.763 3.695 -0.591) 5.307 3.013 ( 0.409 -1.644 -0.528) 1.774 3.146 ( -1.814 0.880 -0.571) 2.096 3.280 ( 1.209 0.881 0.388) 1.546 3.350 ( 1.176 1.431 1.456) 2.356 4.198 ( 12.983 12.063 -3.630) 18.090 5.262 ( 1.265 -3.516 1.891) 4.188 5.318 ( 13.986 -0.015 -0.822) 14.010 8.214 ( -16.556 2.659 -2.103) 16.900 10.254 ( 20.202 -41.968 0.643) 46.582 10.320 ( 24.883 -27.973 -0.228) 37.439 11.031 ( 8.670 -15.128 0.343) 17.439 11.728 ( -1.608 -11.724 0.310) 11.838 12.089 ( -6.901 4.883 1.109) 8.526 12.260 ( -15.536 -23.558 -1.794) 28.277 12.542 ( -12.550 -2.738 1.131) 12.895 12.643 ( -0.493 -5.121 -1.442) 5.343 14.647 ( 4.860 21.191 6.464) 22.682 14.746 ( -5.484 6.134 0.034) 8.228 15.478 ( -3.950 24.051 -5.221) 24.927 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 2.291 5.013 -1.343) 5.673 2.131 ( 4.274 11.452 2.263) 12.432 2.193 ( 3.555 8.201 4.850) 10.170 2.698 ( 0.208 7.328 -6.089) 9.530 2.905 ( 2.061 4.579 0.876) 5.097 3.009 ( -0.557 2.201 -0.348) 2.297 3.109 ( -1.280 -3.235 -3.739) 5.108 3.300 ( 0.832 0.458 1.974) 2.191 3.347 ( -0.958 2.037 0.399) 2.286 4.383 ( 5.046 9.781 -4.795) 12.005 5.297 ( 1.402 -3.891 2.785) 4.986 5.509 ( 4.997 0.246 -0.632) 5.042 7.975 ( -6.656 4.273 -5.062) 9.391 10.575 ( 10.156 -33.360 0.090) 34.872 10.713 ( 12.497 -21.854 0.168) 25.175 11.132 ( 1.785 -39.654 1.204) 39.712 11.745 ( 3.864 -13.230 1.065) 13.824 11.950 ( -13.177 -34.392 -1.354) 36.854 11.979 ( -4.020 -3.313 0.083) 5.210 12.356 ( -5.321 15.269 0.356) 16.174 12.638 ( -0.150 -4.473 -1.326) 4.668 14.666 ( -1.405 8.712 -0.793) 8.860 14.716 ( 1.078 22.421 5.890) 23.207 15.424 ( -1.404 24.532 -2.207) 24.672 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 14.335 14.335 6.221) 21.205 1.120 ( 13.381 13.381 1.737) 19.003 2.229 ( 12.246 12.246 -1.563) 17.389 2.239 ( 14.333 14.333 -1.848) 20.354 2.436 ( 13.816 13.816 5.460) 20.287 2.628 ( 5.802 5.802 -0.241) 8.209 2.893 ( -1.879 -1.879 -8.534) 8.938 3.277 ( 2.937 2.937 -0.866) 4.243 3.540 ( 0.376 0.376 2.374) 2.433 3.929 ( 14.028 14.028 -0.369) 19.842 4.126 ( 11.070 11.070 -1.461) 15.723 5.536 ( -8.626 -8.626 1.868) 12.341 8.582 ( -6.119 -6.119 0.324) 8.660 8.634 ( -5.788 -5.788 2.055) 8.440 9.385 ( -6.730 -6.730 0.492) 9.530 10.369 ( 13.002 13.002 3.129) 18.652 11.948 ( -10.852 -10.852 -1.796) 15.452 12.164 ( 12.945 12.945 -14.715) 23.487 12.770 ( -12.275 -12.275 0.246) 17.361 12.817 ( -4.347 -4.347 16.776) 17.867 12.990 ( -14.902 -14.902 0.663) 21.085 14.350 ( 16.880 16.880 7.187) 24.930 15.221 ( -7.693 -7.693 -0.369) 10.886 15.943 ( 9.443 9.443 -20.616) 24.564 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 18.547 12.562 3.836) 22.727 1.467 ( 19.658 6.108 0.947) 20.607 2.332 ( 4.113 18.740 1.142) 19.220 2.574 ( 13.958 8.611 -3.184) 16.706 2.685 ( 8.648 5.084 1.478) 10.140 2.803 ( 11.949 1.428 1.749) 12.161 2.889 ( 2.435 -2.718 -6.618) 7.557 3.308 ( 0.781 2.220 1.968) 3.068 3.523 ( -2.353 8.191 -2.155) 8.790 4.105 ( 8.250 22.306 -0.745) 23.794 4.521 ( 23.804 1.829 -1.147) 23.901 5.352 ( -9.350 -6.186 1.785) 11.352 8.506 ( -0.591 -22.324 2.799) 22.506 8.743 ( 13.625 -22.898 -0.328) 26.647 9.212 ( -9.850 -10.204 0.174) 14.184 10.563 ( 6.977 -1.209 2.650) 7.561 11.713 ( -12.180 -15.351 -1.712) 19.671 12.350 ( 4.099 7.517 -7.762) 11.557 12.539 ( -11.034 -15.304 0.450) 18.872 12.630 ( -15.031 -9.891 2.527) 18.170 12.780 ( -4.969 -7.031 7.246) 11.253 14.671 ( 15.275 20.138 8.066) 26.531 15.070 ( -7.155 -2.294 -0.033) 7.514 16.045 ( 1.474 16.713 -14.848) 22.404 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 19.434 11.169 2.858) 22.596 1.831 ( 16.343 5.841 -0.033) 17.355 2.414 ( 4.269 18.654 1.731) 19.215 2.751 ( 5.666 7.668 -2.519) 9.861 2.835 ( 5.737 4.274 -2.661) 7.633 2.904 ( 3.051 -2.813 -4.667) 6.245 3.082 ( 10.540 -1.575 4.116) 11.424 3.326 ( 1.158 2.823 0.920) 3.187 3.454 ( -4.059 9.668 -1.705) 10.624 4.297 ( 10.871 21.331 -1.776) 24.007 4.973 ( 21.169 1.294 -0.827) 21.225 5.202 ( -5.168 -5.942 1.571) 8.030 8.474 ( -6.079 -12.448 2.252) 14.035 9.103 ( 5.182 -32.258 -0.224) 32.672 9.109 ( 20.158 -35.590 -0.827) 40.911 10.645 ( 0.962 -14.142 1.226) 14.228 11.480 ( -11.582 -22.478 -1.204) 25.315 12.212 ( -14.708 -11.347 -1.272) 18.620 12.254 ( -17.580 -16.908 1.016) 24.413 12.504 ( -0.406 -7.032 -3.067) 7.683 12.714 ( -1.995 5.512 4.704) 7.516 14.931 ( 8.157 18.839 6.310) 21.477 14.961 ( -1.052 7.618 1.611) 7.857 16.028 ( -2.500 21.121 -9.817) 23.425 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 16.474 10.392 2.374) 19.622 2.087 ( 9.675 7.925 -0.838) 12.534 2.493 ( 3.494 19.816 1.601) 20.185 2.838 ( 2.920 8.234 -4.060) 9.634 2.906 ( 2.374 0.046 -1.206) 2.663 2.967 ( 3.233 1.649 -4.695) 5.935 3.208 ( 1.886 1.159 5.447) 5.880 3.330 ( -1.127 5.455 -2.814) 6.241 3.398 ( -0.932 4.672 1.720) 5.065 4.506 ( 9.557 18.313 -2.708) 20.834 5.158 ( 0.372 -6.940 1.775) 7.173 5.328 ( 14.359 1.219 -0.566) 14.421 8.265 ( -12.384 1.434 -1.253) 12.529 9.342 ( 19.172 -48.503 0.750) 52.160 9.607 ( 27.363 -41.808 -0.829) 49.974 10.569 ( -9.603 -27.961 0.431) 29.568 11.232 ( -14.771 -34.070 -0.927) 37.146 11.912 ( -14.227 -13.409 -0.027) 19.550 11.929 ( -13.779 -18.123 0.819) 22.781 12.481 ( -1.690 -11.454 -1.804) 11.718 12.695 ( -0.279 13.253 1.999) 13.406 14.898 ( -1.531 9.967 -0.692) 10.108 15.115 ( 6.534 23.350 7.864) 25.490 15.971 ( -2.844 23.350 -6.315) 24.356 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 2.920 8.864 -1.696) 9.485 2.323 ( 8.156 10.470 2.426) 13.492 2.534 ( 0.384 21.667 1.177) 21.702 2.864 ( 0.211 8.401 -5.246) 9.906 2.933 ( 0.480 -2.977 -1.735) 3.479 3.052 ( 5.219 5.150 -0.355) 7.341 3.165 ( -4.765 6.101 1.171) 7.829 3.323 ( 0.212 3.373 -1.591) 3.735 3.389 ( -0.318 2.276 2.956) 3.744 4.644 ( 3.799 16.026 -3.354) 16.808 5.183 ( 1.194 -7.570 2.334) 8.011 5.522 ( 5.077 1.241 -0.410) 5.242 8.076 ( -5.472 4.962 -3.764) 8.290 9.781 ( 23.713 -46.582 0.682) 52.275 10.139 ( 23.350 -35.722 -0.311) 42.677 10.263 ( -20.028 -43.982 0.814) 48.334 10.876 ( -19.205 -50.979 -1.306) 54.493 11.705 ( -5.440 -9.359 1.132) 10.884 11.759 ( -3.937 -18.269 0.353) 18.692 12.454 ( -0.803 -13.816 -1.492) 13.920 12.693 ( -0.003 16.328 0.827) 16.349 14.883 ( -0.253 12.945 -0.860) 12.976 15.198 ( 2.025 24.064 7.298) 25.228 15.930 ( -1.125 24.196 -4.347) 24.609 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 16.785 16.785 2.367) 23.856 1.686 ( 15.244 15.244 0.850) 21.575 2.630 ( 7.297 7.297 3.296) 10.834 2.752 ( 13.797 13.797 -1.351) 19.558 2.799 ( 3.447 3.447 -2.307) 5.393 2.856 ( 5.498 5.498 -0.701) 7.807 2.878 ( 2.369 2.369 -3.691) 4.985 3.342 ( 1.564 1.564 2.899) 3.647 3.645 ( 3.127 3.127 -4.821) 6.542 4.521 ( 15.436 15.436 -0.185) 21.831 4.642 ( 14.381 14.381 -0.954) 20.360 5.209 ( -7.936 -7.936 1.744) 11.359 8.139 ( -12.822 -12.822 2.593) 18.318 8.438 ( -7.268 -7.268 -0.784) 10.308 8.999 ( -12.887 -12.887 0.055) 18.225 10.484 ( -5.521 -5.521 2.539) 8.210 11.368 ( -18.730 -18.730 -1.390) 26.525 12.247 ( -17.883 -17.883 0.567) 25.297 12.253 ( -18.202 -18.202 0.736) 25.753 12.428 ( -2.267 -2.267 -6.272) 7.044 12.799 ( 3.890 3.890 6.839) 8.777 15.037 ( 7.033 7.033 3.315) 10.484 15.051 ( 10.133 10.133 4.637) 15.062 16.280 ( 7.316 7.316 -11.497) 15.467 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 18.174 15.225 1.408) 23.750 2.013 ( 16.468 12.345 0.218) 20.583 2.728 ( 4.680 11.402 2.879) 12.657 2.849 ( 2.186 1.057 -5.171) 5.713 2.907 ( 3.519 5.911 0.118) 6.880 2.971 ( 6.885 5.777 -3.356) 9.593 3.075 ( 11.967 4.747 1.640) 12.978 3.373 ( 1.460 2.060 2.508) 3.559 3.644 ( -2.567 7.997 -4.305) 9.438 4.725 ( 9.010 21.437 -0.882) 23.270 5.030 ( 18.788 4.022 -0.400) 19.218 5.066 ( -4.667 -6.918 1.580) 8.493 8.039 ( 2.661 -26.035 2.259) 26.268 8.460 ( 9.240 -26.826 -1.041) 28.391 8.703 ( -16.107 -14.420 -0.387) 21.622 10.349 ( -9.321 -14.066 1.388) 16.931 10.990 ( -19.877 -25.914 -0.800) 32.669 11.793 ( -22.319 -27.124 0.677) 35.132 11.976 ( -14.876 -12.346 0.116) 19.332 12.311 ( -8.061 -13.921 -3.115) 16.386 12.880 ( 3.760 8.669 3.603) 10.113 15.064 ( 2.116 6.670 -0.538) 7.018 15.340 ( 12.366 18.129 7.760) 23.276 16.355 ( 1.055 11.953 -8.318) 14.601 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 10.949 12.215 -0.953) 16.432 2.316 ( 15.888 14.246 0.714) 21.351 2.825 ( 4.864 11.622 2.130) 12.777 2.874 ( 0.622 -0.008 -3.043) 3.106 2.996 ( 3.902 6.098 -0.383) 7.250 3.087 ( 5.725 7.145 -4.502) 10.202 3.242 ( 4.657 6.923 3.119) 8.908 3.395 ( 0.689 1.866 2.205) 2.969 3.571 ( -4.323 10.014 -3.056) 11.327 4.885 ( 6.684 18.683 -1.440) 19.895 4.997 ( -0.602 -8.487 1.604) 8.658 5.374 ( 13.952 3.539 -0.212) 14.395 8.178 ( 4.817 -16.474 0.550) 17.173 8.465 ( -0.644 -33.711 -0.378) 33.719 8.788 ( 23.364 -38.464 -0.721) 45.010 10.056 ( -21.483 -21.573 0.336) 30.447 10.559 ( -24.763 -32.697 -0.322) 41.017 11.436 ( -12.778 -29.621 0.719) 32.268 11.672 ( -14.683 -13.145 0.099) 19.708 12.170 ( -5.575 -20.219 -1.733) 21.045 12.938 ( 2.115 10.484 1.920) 10.866 15.113 ( 2.504 11.382 -0.876) 11.687 15.530 ( 7.000 18.277 7.278) 20.881 16.348 ( -1.138 14.742 -6.020) 15.965 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 3.455 12.755 -1.892) 13.350 2.565 ( 7.657 13.785 -0.579) 15.779 2.879 ( 0.427 -1.037 -1.300) 1.717 2.904 ( 2.200 12.168 1.949) 12.518 3.029 ( -0.041 6.986 -2.491) 7.417 3.191 ( 3.976 10.917 -0.203) 11.621 3.270 ( -1.086 6.460 0.638) 6.582 3.415 ( 2.025 2.836 2.597) 4.346 3.488 ( -3.765 9.403 -2.329) 10.393 4.967 ( 1.713 5.884 -0.966) 6.204 5.023 ( 1.812 1.594 1.078) 2.643 5.563 ( 4.961 2.980 -0.140) 5.789 8.104 ( -4.544 -4.457 -1.866) 6.633 8.791 ( 23.460 -51.228 0.455) 56.347 9.346 ( 31.979 -42.262 -0.253) 52.998 9.545 ( -26.500 -26.506 -0.053) 37.481 9.998 ( -31.817 -37.201 -0.093) 48.951 11.289 ( -3.069 -29.121 0.758) 29.292 11.460 ( -5.831 -15.324 0.449) 16.402 12.098 ( -1.771 -22.265 -1.585) 22.391 12.965 ( 0.659 11.130 1.216) 11.216 15.150 ( 1.060 13.616 -1.030) 13.696 15.619 ( 2.196 18.284 6.865) 19.653 16.328 ( -0.661 15.938 -4.762) 16.648 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 16.901 16.901 0.536) 23.907 2.290 ( 14.786 14.786 0.330) 20.913 2.875 ( 3.251 3.251 -1.581) 4.862 2.892 ( 4.751 4.751 -1.294) 6.843 3.009 ( 4.324 4.324 1.057) 6.206 3.027 ( 4.045 4.045 -1.594) 5.939 3.312 ( 13.731 13.731 -0.131) 19.419 3.407 ( 1.317 1.317 2.896) 3.443 3.740 ( 1.803 1.803 -4.743) 5.385 4.905 ( -7.523 -7.523 1.350) 10.725 5.100 ( 13.437 13.437 0.012) 19.002 5.182 ( 12.128 12.128 -0.464) 17.157 7.649 ( -11.371 -11.371 1.413) 16.143 8.117 ( -7.101 -7.101 -0.750) 10.070 8.395 ( -17.289 -17.289 -0.151) 24.451 10.106 ( -12.009 -12.009 1.350) 17.037 10.484 ( -25.519 -25.519 -0.288) 36.091 11.229 ( -28.418 -28.418 0.318) 40.190 11.732 ( -13.321 -13.321 0.123) 18.839 11.973 ( -18.506 -18.506 -2.255) 26.268 13.020 ( 5.514 5.514 2.493) 8.187 15.203 ( 7.091 7.091 -0.879) 10.066 15.640 ( 12.335 12.335 7.024) 18.805 16.511 ( 4.516 4.516 -6.594) 9.180 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 10.280 13.496 -0.100) 16.966 2.614 ( 15.536 15.520 -0.070) 21.961 2.891 ( -0.188 2.169 -2.223) 3.111 3.002 ( 5.029 7.312 1.116) 8.944 3.084 ( 2.501 4.448 0.615) 5.140 3.171 ( 10.206 3.506 -2.451) 11.066 3.423 ( 0.540 1.066 3.216) 3.431 3.524 ( 6.847 16.847 0.467) 18.191 3.730 ( -2.325 5.658 -4.103) 7.366 4.789 ( -3.606 -10.576 1.120) 11.229 5.261 ( 5.764 17.261 -0.266) 18.200 5.463 ( 12.647 5.227 -0.035) 13.684 7.620 ( 7.974 -26.834 0.146) 27.994 8.061 ( -15.180 -18.310 -0.111) 23.785 8.193 ( 14.399 -20.075 -0.045) 24.705 9.770 ( -24.079 -8.062 0.843) 25.407 9.967 ( -27.717 -27.453 0.036) 39.012 10.783 ( -14.567 -35.741 0.524) 38.599 11.404 ( -18.658 -13.772 -0.304) 23.193 11.696 ( -8.914 -27.231 -1.440) 28.689 13.100 ( 2.778 6.176 1.820) 7.012 15.327 ( 5.235 10.045 -1.178) 11.388 15.827 ( 6.786 11.961 6.348) 15.146 16.558 ( 0.790 6.979 -5.227) 8.755 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 4.070 13.035 -1.029) 13.694 2.824 ( 2.661 8.799 -2.556) 9.542 2.920 ( 5.116 8.372 1.726) 9.962 3.067 ( 1.307 6.655 1.272) 6.901 3.108 ( 0.007 4.544 0.541) 4.576 3.331 ( 3.537 3.723 -2.500) 5.712 3.460 ( 4.123 2.630 2.739) 5.605 3.576 ( -0.837 18.523 0.312) 18.545 3.672 ( -2.594 8.550 -2.997) 9.424 4.760 ( -0.109 -13.004 0.932) 13.038 5.341 ( 2.127 16.394 -0.316) 16.535 5.636 ( 4.560 4.222 0.064) 6.215 7.829 ( -2.239 -25.738 -0.173) 25.836 7.894 ( 9.590 -33.907 -1.228) 35.258 8.622 ( 25.508 -28.380 0.907) 38.169 9.260 ( -20.884 -3.975 0.344) 21.261 9.391 ( -28.533 -24.951 -0.006) 37.904 10.635 ( -2.581 -36.513 1.087) 36.620 11.120 ( -8.074 -18.586 -0.189) 20.265 11.586 ( -2.654 -29.185 -1.417) 29.340 13.135 ( 0.828 6.390 1.485) 6.612 15.399 ( 1.906 11.357 -1.345) 11.594 15.913 ( 2.112 11.699 5.932) 13.286 16.561 ( -0.075 8.180 -4.468) 9.321 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 7.773 7.773 1.817) 11.142 2.891 ( 7.770 7.770 -1.269) 11.061 2.943 ( 7.105 7.105 1.069) 10.105 3.152 ( 7.106 7.106 -0.182) 10.051 3.227 ( 6.847 6.847 -3.097) 10.167 3.239 ( 6.413 6.413 0.457) 9.081 3.439 ( 0.878 0.878 3.195) 3.427 3.789 ( 0.557 0.557 -4.021) 4.097 3.811 ( 11.107 11.107 0.053) 15.708 4.596 ( -8.266 -8.266 0.796) 11.717 5.540 ( 8.605 8.605 0.174) 12.171 5.573 ( 7.518 7.518 -0.033) 10.632 7.288 ( -6.686 -6.686 -1.442) 9.564 7.692 ( -17.461 -17.461 0.249) 24.695 8.037 ( 4.055 4.055 0.920) 5.808 9.466 ( -24.185 -24.185 0.073) 34.203 9.634 ( -11.027 -11.027 1.728) 15.689 10.124 ( -25.756 -25.756 0.372) 36.426 11.149 ( -21.047 -21.047 -1.198) 29.789 11.153 ( -16.305 -16.305 -0.500) 23.064 13.189 ( 3.001 3.001 1.706) 4.574 15.495 ( 6.741 6.741 -1.481) 9.647 16.006 ( 6.409 6.409 5.540) 10.623 16.644 ( 2.358 2.358 -4.478) 5.584 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 3.464 4.917 2.278) 6.431 2.909 ( -1.098 2.584 1.284) 3.087 3.154 ( 8.706 10.258 2.386) 13.664 3.238 ( 1.264 10.723 -0.846) 10.830 3.261 ( -0.523 10.342 -0.106) 10.356 3.393 ( 3.023 3.453 -2.780) 5.366 3.510 ( 6.355 2.955 1.335) 7.134 3.762 ( -2.587 2.922 -4.178) 5.717 3.935 ( 1.954 14.476 0.454) 14.615 4.495 ( -1.942 -13.495 0.379) 13.639 5.617 ( 1.708 11.184 0.116) 11.314 5.716 ( 4.106 3.626 0.160) 5.480 7.301 ( 5.104 -18.174 -2.766) 19.079 7.429 ( -8.731 -19.856 -0.152) 21.692 8.284 ( 16.623 -6.032 2.114) 17.809 9.004 ( -20.654 -14.674 -0.345) 25.338 9.275 ( -16.015 3.109 1.494) 16.383 9.906 ( -2.071 -35.512 1.443) 35.602 10.762 ( -11.072 -16.724 -0.598) 20.066 10.991 ( -4.470 -29.541 -0.992) 29.893 13.226 ( 0.871 3.048 1.623) 3.561 15.586 ( 2.359 7.384 -1.666) 7.929 16.087 ( 1.971 6.169 5.083) 8.233 16.669 ( 0.445 3.201 -4.046) 5.178 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 1.678 1.678 4.194) 4.819 2.937 ( 0.370 0.370 3.751) 3.787 3.288 ( 3.863 3.863 3.455) 6.464 3.340 ( 0.639 0.639 4.329) 4.422 3.461 ( 5.559 5.559 -5.061) 9.350 3.480 ( 4.121 4.121 -4.627) 7.442 3.618 ( 7.234 7.234 -0.338) 10.236 3.772 ( -1.215 -1.215 -3.625) 4.011 4.135 ( 4.609 4.609 -0.037) 6.518 4.267 ( -7.379 -7.379 0.029) 10.436 5.766 ( 2.858 2.858 0.224) 4.048 5.770 ( 2.495 2.495 0.211) 3.534 7.105 ( -4.548 -4.548 -0.728) 6.472 7.159 ( -5.842 -5.842 -4.315) 9.321 8.314 ( 5.256 5.256 3.248) 8.112 8.791 ( -6.987 -6.987 -0.940) 9.925 9.311 ( -4.570 -4.570 2.348) 6.876 9.371 ( -10.620 -10.620 2.001) 15.152 10.505 ( -9.482 -9.482 -0.712) 13.429 10.536 ( -11.862 -11.862 -0.649) 16.788 13.263 ( 0.870 0.870 1.670) 2.074 15.684 ( 2.548 2.548 -1.863) 4.057 16.165 ( 1.882 1.882 4.600) 5.315 16.704 ( 0.741 0.741 -3.779) 3.921 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 7.390) 7.390 0.439 ( -0.000 0.000 7.390) 7.390 1.108 ( 0.000 0.000 21.079) 21.079 1.654 ( -0.000 -0.000 -0.600) 0.600 1.654 ( 0.000 0.000 -0.600) 0.600 2.382 ( 0.000 0.000 0.121) 0.121 2.382 ( 0.000 0.000 0.121) 0.121 3.219 ( -0.000 -0.000 -12.263) 12.263 3.273 ( -0.000 -0.000 -1.027) 1.027 3.273 ( -0.000 0.000 -1.027) 1.027 4.730 ( 0.000 0.000 4.206) 4.206 6.073 ( -0.000 0.000 0.258) 0.258 8.614 ( 0.000 -0.000 0.034) 0.034 8.614 ( 0.000 0.000 0.034) 0.034 9.021 ( 0.000 0.000 0.008) 0.008 9.021 ( 0.000 0.000 0.008) 0.008 9.590 ( -0.000 0.000 0.397) 0.397 12.312 ( -0.000 0.000 -0.249) 0.249 13.305 ( 0.000 0.000 0.166) 0.166 13.305 ( 0.000 0.000 0.166) 0.166 13.571 ( 0.000 0.000 -0.122) 0.122 13.571 ( 0.000 0.000 -0.122) 0.122 15.547 ( 0.000 0.000 5.598) 5.598 15.710 ( 0.000 0.000 -1.545) 1.545 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 21.619 0.000 3.830) 21.956 0.837 ( 16.821 0.000 10.078) 19.609 1.028 ( 10.407 0.000 5.522) 11.782 1.688 ( 3.257 0.000 -0.379) 3.279 1.920 ( 21.211 0.000 4.124) 21.609 2.413 ( 3.060 0.000 0.199) 3.066 2.610 ( 16.986 0.000 -2.605) 17.184 3.070 ( -5.419 0.000 -9.297) 10.761 3.267 ( -0.649 0.000 -1.034) 1.221 3.540 ( 17.882 0.000 -4.405) 18.417 4.276 ( -27.656 0.000 10.597) 29.617 5.972 ( -9.234 0.000 0.932) 9.281 8.735 ( 12.008 0.000 0.051) 12.008 9.135 ( 11.365 0.000 0.004) 11.365 9.187 ( 13.459 0.000 1.553) 13.549 9.589 ( 1.426 0.000 0.349) 1.468 9.849 ( 85.053 0.000 -24.699) 88.567 12.271 ( -3.801 0.000 -0.623) 3.851 13.279 ( -2.622 0.000 0.127) 2.625 13.418 ( 3.090 0.000 6.494) 7.192 13.534 ( -3.733 0.000 -0.092) 3.734 13.570 ( 6.317 0.000 -2.781) 6.902 15.339 ( -17.630 0.000 -0.186) 17.631 15.620 ( -7.547 0.000 -1.132) 7.632 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 8.865 0.000 9.606) 13.071 1.146 ( 20.810 0.000 1.304) 20.850 1.600 ( 31.402 0.000 -3.728) 31.623 1.769 ( 4.652 0.000 0.083) 4.652 2.391 ( 25.547 0.000 5.765) 26.189 2.498 ( 5.361 0.000 0.431) 5.379 2.872 ( 8.337 0.000 -3.035) 8.872 3.052 ( 3.441 0.000 -8.258) 8.946 3.248 ( -1.201 0.000 -1.055) 1.599 3.810 ( -6.794 0.000 5.453) 8.711 4.015 ( 16.147 0.000 -1.096) 16.184 5.748 ( -12.600 0.000 1.478) 12.687 9.072 ( 21.679 0.000 0.086) 21.679 9.284 ( -6.047 0.000 3.586) 7.031 9.456 ( 20.821 0.000 0.006) 20.821 9.801 ( 19.933 0.000 0.901) 19.953 11.151 ( 45.463 0.000 -18.520) 49.091 12.182 ( -4.521 0.000 -1.526) 4.772 13.202 ( -5.221 0.000 0.019) 5.221 13.215 ( -18.656 0.000 10.819) 21.567 13.424 ( -7.537 0.000 -0.013) 7.537 13.902 ( 19.569 0.000 3.945) 19.962 15.061 ( -7.479 0.000 -14.902) 16.674 15.426 ( -12.019 0.000 -1.081) 12.067 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 17.900 0.000 6.326) 18.985 1.509 ( 15.861 0.000 0.073) 15.861 1.859 ( 4.285 0.000 0.482) 4.312 2.128 ( 20.906 0.000 -5.181) 21.538 2.615 ( 6.279 0.000 0.761) 6.325 2.878 ( 22.020 0.000 6.230) 22.884 2.999 ( 6.347 0.000 -4.716) 7.907 3.129 ( 2.977 0.000 -4.534) 5.424 3.221 ( -1.537 0.000 -1.090) 1.884 3.662 ( -3.059 0.000 3.916) 4.969 4.472 ( 24.758 0.000 -2.485) 24.882 5.509 ( -10.850 0.000 1.562) 10.962 9.037 ( -17.936 0.000 3.651) 18.304 9.560 ( 27.212 0.000 0.110) 27.213 9.933 ( 27.095 0.000 0.041) 27.095 10.213 ( 19.948 0.000 1.403) 19.998 11.729 ( 14.838 0.000 -5.739) 15.909 12.141 ( 2.219 0.000 -2.463) 3.315 12.790 ( -22.084 0.000 6.780) 23.101 13.074 ( -7.726 0.000 -0.132) 7.727 13.237 ( -11.465 0.000 0.084) 11.465 14.233 ( 13.619 0.000 10.519) 17.209 15.023 ( 0.823 0.000 -16.196) 16.217 15.167 ( -13.241 0.000 -3.382) 13.666 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 20.763 0.000 5.602) 21.505 1.769 ( 10.600 0.000 -0.514) 10.612 1.933 ( 3.195 0.000 0.700) 3.270 2.406 ( 8.049 0.000 -5.427) 9.707 2.734 ( 5.647 0.000 1.092) 5.752 3.056 ( 0.342 0.000 0.625) 0.712 3.139 ( 1.967 0.000 -4.758) 5.148 3.190 ( -1.533 0.000 -1.145) 1.914 3.273 ( 11.682 0.000 2.687) 11.987 3.742 ( 10.769 0.000 -0.207) 10.771 4.935 ( 21.534 0.000 -1.690) 21.601 5.354 ( -4.337 0.000 1.434) 4.567 8.609 ( -24.415 0.000 1.498) 24.461 10.110 ( 27.726 0.000 0.117) 27.726 10.499 ( 29.851 0.000 0.122) 29.851 10.562 ( 15.424 0.000 0.777) 15.443 11.831 ( 0.074 0.000 -0.618) 0.622 12.211 ( -2.814 0.000 5.038) 5.770 12.459 ( -6.384 0.000 -4.945) 8.075 12.900 ( -9.824 0.000 -0.288) 9.828 12.972 ( -15.487 0.000 0.149) 15.488 14.437 ( 6.998 0.000 10.244) 12.406 14.882 ( -12.062 0.000 -0.103) 12.062 15.080 ( 1.470 0.000 -12.936) 13.019 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 5.579 0.000 -0.424) 5.596 1.986 ( 2.329 0.000 0.447) 2.372 2.008 ( 18.823 0.000 6.614) 19.951 2.493 ( 1.991 0.000 -4.984) 5.367 2.829 ( 3.807 0.000 1.382) 4.049 3.009 ( -3.974 0.000 -0.518) 4.007 3.163 ( -1.122 0.000 -1.233) 1.667 3.168 ( 1.275 0.000 -5.229) 5.383 3.401 ( 1.714 0.000 3.575) 3.965 3.998 ( 12.717 0.000 -3.525) 13.196 5.294 ( 14.160 0.000 -0.877) 14.188 5.341 ( 2.512 0.000 1.658) 3.010 8.136 ( -21.888 0.000 -2.384) 22.018 10.615 ( 22.572 0.000 0.134) 22.572 10.818 ( 10.539 0.000 0.205) 10.540 11.087 ( 29.406 0.000 0.246) 29.407 11.828 ( 0.198 0.000 1.058) 1.077 12.021 ( -10.509 0.000 2.894) 10.900 12.489 ( 3.147 0.000 -4.103) 5.171 12.626 ( -19.413 0.000 0.221) 19.414 12.700 ( -10.166 0.000 -0.510) 10.179 14.507 ( 0.608 0.000 5.667) 5.700 14.683 ( -7.734 0.000 0.135) 7.735 15.114 ( 1.886 0.000 -4.628) 4.998 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 1.084 0.000 0.826) 1.362 2.028 ( 1.487 0.000 -0.870) 1.723 2.301 ( 9.117 0.000 9.266) 12.999 2.513 ( 0.343 0.000 -4.556) 4.569 2.880 ( 1.321 0.000 1.582) 2.061 2.931 ( -3.083 0.000 -2.723) 4.113 3.148 ( -0.403 0.000 -1.323) 1.383 3.190 ( 0.799 0.000 -6.087) 6.139 3.389 ( -1.359 0.000 3.323) 3.590 4.180 ( 5.013 0.000 -4.756) 6.910 5.390 ( 1.967 0.000 2.426) 3.124 5.492 ( 5.106 0.000 -0.733) 5.158 7.818 ( -8.923 0.000 -5.405) 10.433 10.947 ( 9.575 0.000 0.182) 9.577 10.966 ( 4.073 0.000 0.120) 4.075 11.630 ( 24.105 0.000 0.480) 24.110 11.838 ( 0.537 0.000 2.219) 2.283 11.871 ( -4.161 0.000 0.335) 4.175 12.219 ( -20.558 0.000 0.058) 20.558 12.524 ( 0.647 0.000 -2.403) 2.488 12.538 ( -5.137 0.000 -0.634) 5.176 14.506 ( 0.294 0.000 2.663) 2.679 14.572 ( -3.637 0.000 -0.246) 3.645 15.145 ( 0.993 0.000 0.397) 1.069 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 10.426 10.426 3.759) 15.216 0.882 ( -0.639 -0.639 12.473) 12.506 1.332 ( 25.889 25.889 -1.392) 36.639 1.804 ( 7.300 7.300 -1.098) 10.381 2.036 ( 13.393 13.393 5.735) 19.790 2.444 ( 3.196 3.196 0.130) 4.521 2.731 ( 8.434 8.434 -2.019) 12.097 2.998 ( -1.444 -1.444 -9.485) 9.703 3.455 ( 8.855 8.855 -0.721) 12.544 3.563 ( 7.279 7.279 -4.643) 11.293 4.098 ( -13.321 -13.321 9.564) 21.128 5.896 ( -7.381 -7.381 1.185) 10.505 8.626 ( 0.349 0.349 0.286) 0.570 8.936 ( -4.428 -4.428 0.860) 6.321 9.559 ( -1.962 -1.962 0.483) 2.816 9.603 ( 24.098 24.098 1.554) 34.115 10.612 ( 53.422 53.422 -24.071) 79.292 12.220 ( -4.867 -4.867 -0.935) 6.946 13.162 ( -7.067 -7.067 0.127) 9.995 13.431 ( -7.162 -7.162 0.137) 10.129 13.446 ( -4.792 -4.792 9.679) 11.816 13.780 ( 18.528 18.528 -0.128) 26.203 15.239 ( -7.421 -7.421 -8.782) 13.684 15.555 ( -6.202 -6.202 -1.016) 8.830 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 10.713 3.525 8.118) 13.896 1.055 ( 21.115 -2.616 1.777) 21.350 1.842 ( 22.682 18.486 -1.785) 29.316 1.927 ( 7.481 13.864 -1.264) 15.804 2.407 ( 21.066 2.539 5.172) 21.840 2.539 ( 7.083 3.448 0.365) 7.886 2.818 ( 1.779 -4.369 -4.248) 6.349 3.080 ( 6.855 5.332 -6.403) 10.790 3.466 ( -2.273 16.271 -0.784) 16.447 3.775 ( -1.306 -2.266 4.260) 4.998 4.022 ( 16.404 0.964 -1.031) 16.465 5.704 ( -11.426 -4.518 1.558) 12.385 8.814 ( 16.929 -17.723 0.223) 24.510 8.960 ( 5.065 -19.524 2.027) 20.272 9.480 ( -4.218 -1.870 0.585) 4.651 10.091 ( 23.494 20.237 2.062) 31.077 11.480 ( 32.422 25.660 -13.928) 43.630 12.105 ( -5.825 -7.522 -1.738) 9.671 13.022 ( -7.580 -12.698 0.389) 14.794 13.175 ( -17.811 -5.103 7.694) 20.062 13.307 ( -9.018 -10.671 3.682) 14.449 14.168 ( 18.602 20.403 9.568) 29.221 15.157 ( -0.280 8.293 -19.824) 21.490 15.395 ( -9.388 -2.094 -3.405) 10.204 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 17.861 4.214 5.603) 19.187 1.458 ( 18.653 -2.619 0.384) 18.840 2.010 ( 4.800 14.115 0.790) 14.930 2.277 ( 16.677 12.484 -4.019) 21.216 2.633 ( 6.479 2.013 0.558) 6.807 2.863 ( 3.223 -7.556 -4.636) 9.433 2.879 ( 20.948 -0.696 4.248) 21.386 3.175 ( 2.374 4.841 -4.120) 6.786 3.404 ( -3.692 9.845 1.009) 10.562 3.744 ( 2.462 10.445 1.424) 10.825 4.473 ( 24.727 0.302 -2.063) 24.815 5.479 ( -10.565 -3.107 1.596) 11.127 8.946 ( -9.657 -11.232 3.869) 15.310 9.252 ( 25.167 -26.194 -0.482) 36.328 9.516 ( 11.153 -23.112 0.033) 25.663 10.502 ( 18.239 12.850 1.597) 22.368 11.834 ( 1.687 3.657 -3.090) 5.076 12.100 ( 8.837 -0.238 -4.015) 9.709 12.783 ( -19.033 -1.096 5.326) 19.795 12.866 ( -9.523 -16.271 -0.109) 18.853 13.099 ( -11.996 -12.005 1.825) 17.069 14.483 ( 13.607 20.136 13.918) 28.005 15.104 ( -9.094 0.094 -2.097) 9.333 15.284 ( 0.881 17.433 -20.430) 26.871 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 20.056 3.559 4.829) 20.933 1.769 ( 12.728 0.711 -0.405) 12.755 2.096 ( 3.878 14.904 1.262) 15.452 2.501 ( 6.648 8.651 -4.593) 11.838 2.752 ( 5.547 1.846 0.418) 5.860 2.924 ( 2.696 -8.456 -4.247) 9.839 3.163 ( -0.077 5.378 -0.954) 5.463 3.232 ( 10.000 -2.504 2.457) 10.598 3.349 ( -1.110 6.349 0.769) 6.492 3.887 ( 11.158 14.507 -1.540) 18.366 4.937 ( 21.589 0.299 -1.427) 21.638 5.323 ( -4.599 -3.114 1.442) 5.738 8.607 ( -21.912 -0.693 1.639) 21.985 9.781 ( 27.714 -30.111 -0.458) 40.926 9.857 ( 20.867 -39.363 0.602) 44.556 10.814 ( 13.592 1.939 0.646) 13.745 11.778 ( -3.571 -8.505 -0.762) 9.256 12.242 ( 0.713 2.001 1.471) 2.584 12.457 ( -12.932 -1.193 -2.010) 13.141 12.685 ( -7.796 -15.237 -0.361) 17.119 12.840 ( -14.066 -10.138 1.302) 17.387 14.704 ( 8.376 21.738 13.156) 26.754 14.897 ( -9.901 1.666 -0.105) 10.041 15.321 ( 1.569 21.455 -15.525) 26.529 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 6.949 3.169 -0.891) 7.690 2.008 ( 16.037 3.521 4.699) 17.078 2.168 ( 4.231 14.536 2.090) 15.283 2.577 ( 1.887 7.861 -4.531) 9.268 2.847 ( 4.147 2.054 0.345) 4.641 2.960 ( 1.055 -6.975 -3.724) 7.977 3.108 ( -3.961 5.307 -2.782) 7.183 3.316 ( 0.606 5.032 1.896) 5.412 3.383 ( 1.618 -0.957 2.155) 2.860 4.124 ( 11.373 12.459 -3.557) 17.241 5.293 ( 9.744 -1.051 0.316) 9.806 5.307 ( 6.651 -2.364 0.527) 7.078 8.170 ( -20.490 3.242 -2.107) 20.851 10.268 ( 19.967 -41.468 0.721) 46.030 10.314 ( 25.153 -28.778 -0.311) 38.222 11.038 ( 9.043 -14.781 0.389) 17.332 11.733 ( -0.757 -13.824 0.181) 13.846 12.119 ( -8.993 2.259 1.983) 9.482 12.220 ( -13.907 -19.551 -2.256) 24.098 12.564 ( -13.043 -1.253 0.954) 13.137 12.612 ( -0.720 -5.667 -1.522) 5.912 14.720 ( -5.466 7.710 0.058) 9.451 14.830 ( 2.289 22.557 9.397) 24.543 15.346 ( 1.248 20.883 -8.241) 22.485 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 2.126 4.162 -1.160) 4.815 2.162 ( 1.757 14.298 1.102) 14.447 2.319 ( 7.205 2.500 7.268) 10.535 2.596 ( 0.342 7.933 -4.161) 8.964 2.920 ( 3.394 3.916 0.131) 5.183 2.970 ( -0.129 -2.353 -2.996) 3.812 3.026 ( -3.781 1.179 -4.044) 5.660 3.329 ( 0.784 6.053 0.290) 6.110 3.372 ( -1.545 -1.164 2.377) 3.064 4.288 ( 4.522 10.728 -4.445) 12.462 5.348 ( 1.844 -4.223 2.276) 5.139 5.496 ( 5.147 0.423 -0.640) 5.204 7.872 ( -8.400 5.209 -4.958) 11.058 10.577 ( 9.457 -33.131 0.120) 34.455 10.716 ( 12.939 -22.040 0.145) 25.558 11.157 ( 2.870 -39.111 1.304) 39.238 11.759 ( 4.041 -22.657 0.198) 23.016 11.930 ( -13.096 -26.654 -0.572) 29.703 11.981 ( -4.451 -2.418 0.119) 5.067 12.363 ( -5.949 15.830 0.329) 16.914 12.610 ( -0.019 -4.605 -1.368) 4.804 14.649 ( -1.696 8.416 -0.876) 8.630 14.848 ( 0.011 26.755 7.041) 27.666 15.369 ( 0.747 20.053 -3.365) 20.347 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 11.561 11.561 5.913) 17.386 1.158 ( 12.853 12.853 1.911) 18.277 2.195 ( 12.174 12.174 -1.680) 17.298 2.221 ( 17.556 17.556 -0.168) 24.828 2.532 ( 10.702 10.702 4.117) 15.685 2.622 ( 5.453 5.453 -0.321) 7.718 2.754 ( -1.660 -1.660 -5.534) 6.011 3.209 ( 6.208 6.208 -4.686) 9.952 3.599 ( -3.680 -3.680 2.766) 5.894 3.922 ( 14.166 14.166 -0.327) 20.037 4.098 ( 10.753 10.753 -1.239) 15.257 5.573 ( -8.561 -8.561 1.691) 12.224 8.596 ( -3.368 -3.368 0.940) 4.855 8.670 ( -8.323 -8.323 1.570) 11.874 9.394 ( -6.885 -6.885 0.370) 9.744 10.433 ( 13.446 13.446 3.038) 19.257 11.910 ( -11.045 -11.045 -1.852) 15.730 11.948 ( 19.408 19.408 -8.054) 28.604 12.776 ( -12.074 -12.074 0.341) 17.079 13.003 ( -14.695 -14.695 0.613) 20.791 13.071 ( -9.718 -9.718 9.659) 16.798 14.561 ( 18.557 18.557 15.454) 30.456 15.203 ( -5.122 -5.122 -2.653) 7.714 15.486 ( 11.311 11.311 -24.754) 29.473 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 17.084 10.904 4.202) 20.698 1.487 ( 18.602 6.407 1.025) 19.701 2.353 ( 5.717 19.310 0.815) 20.155 2.532 ( 12.338 11.988 -1.154) 17.241 2.699 ( 5.580 4.439 0.206) 7.133 2.754 ( 1.773 -2.897 -5.340) 6.329 2.854 ( 16.543 -1.563 1.749) 16.708 3.291 ( 2.012 5.728 -3.124) 6.828 3.511 ( -4.063 2.847 0.852) 5.034 4.091 ( 7.327 22.318 -0.644) 23.499 4.498 ( 24.186 2.676 -1.133) 24.360 5.387 ( -9.544 -6.163 1.650) 11.480 8.570 ( 0.295 -22.866 3.553) 23.142 8.731 ( 12.742 -23.213 -0.890) 26.495 9.214 ( -10.602 -10.143 -0.038) 14.673 10.617 ( 5.729 -0.467 2.649) 6.329 11.678 ( -11.738 -15.268 -1.716) 19.335 12.232 ( 8.339 8.469 -4.519) 12.716 12.547 ( -10.805 -15.131 0.411) 18.597 12.660 ( -18.588 -15.121 0.968) 23.981 12.909 ( -7.210 -3.151 5.491) 9.596 14.893 ( 15.157 20.233 15.367) 29.585 15.070 ( -7.095 -2.143 0.169) 7.413 15.686 ( 7.627 19.716 -22.016) 30.522 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 18.936 9.508 3.423) 21.464 1.831 ( 15.266 6.154 -0.056) 16.460 2.452 ( 4.564 19.713 1.970) 20.330 2.692 ( 4.832 8.758 -3.002) 10.443 2.802 ( 4.255 -0.171 -3.770) 5.688 2.815 ( 4.357 2.003 -1.298) 4.968 3.152 ( 12.128 -4.448 2.685) 13.194 3.300 ( -0.823 6.829 -2.843) 7.442 3.450 ( -2.001 4.881 0.940) 5.358 4.262 ( 9.812 22.051 -1.635) 24.191 4.956 ( 21.469 1.946 -0.817) 21.572 5.233 ( -5.294 -5.930 1.453) 8.081 8.523 ( -9.261 -11.239 2.532) 14.781 9.087 ( 22.415 -36.965 -1.233) 43.247 9.101 ( 3.839 -32.617 -0.130) 32.843 10.670 ( -0.412 -13.736 1.253) 13.799 11.455 ( -11.067 -22.437 -1.208) 25.047 12.188 ( -12.085 -8.593 -1.056) 14.866 12.275 ( -18.594 -18.070 1.088) 25.951 12.455 ( -0.288 -8.921 -2.011) 9.149 12.794 ( -4.404 6.283 3.358) 8.376 14.949 ( -4.835 4.081 -0.172) 6.330 15.152 ( 10.870 21.891 14.196) 28.265 15.780 ( 2.398 22.395 -15.896) 27.568 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 8.481 7.650 -1.041) 11.469 2.124 ( 16.555 8.255 3.193) 18.773 2.530 ( 3.067 20.415 1.935) 20.735 2.762 ( 2.539 8.939 -3.392) 9.893 2.853 ( 1.500 -1.917 -4.207) 4.860 2.913 ( 5.354 4.583 -0.672) 7.080 3.256 ( -3.276 8.488 -3.333) 9.690 3.304 ( 3.191 -3.020 3.453) 5.588 3.434 ( 0.054 3.997 1.603) 4.306 4.453 ( 8.771 19.781 -2.512) 21.784 5.192 ( 0.790 -7.205 1.542) 7.411 5.316 ( 14.587 1.628 -0.562) 14.688 8.239 ( -15.916 2.618 -1.283) 16.181 9.359 ( 19.599 -48.745 0.916) 52.545 9.589 ( 27.770 -42.147 -0.972) 50.483 10.578 ( -9.806 -28.122 0.458) 29.786 11.213 ( -14.824 -33.704 -0.968) 36.833 11.915 ( -13.332 -11.798 0.228) 17.804 11.944 ( -13.759 -19.183 0.755) 23.619 12.445 ( -1.151 -11.606 -1.724) 11.790 12.733 ( -1.935 13.456 1.772) 13.709 14.884 ( -1.896 9.818 -0.664) 10.021 15.313 ( 5.493 23.397 12.679) 27.173 15.804 ( 0.545 22.949 -11.191) 25.538 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 2.519 8.444 -1.766) 8.987 2.380 ( 8.227 6.812 3.211) 11.154 2.558 ( -0.250 21.367 1.213) 21.403 2.792 ( 0.602 10.844 -2.293) 11.100 2.871 ( 0.437 -3.292 -4.104) 5.279 3.032 ( 6.733 6.723 -1.003) 9.567 3.164 ( -6.037 8.653 -1.557) 10.665 3.324 ( -0.122 -1.723 1.508) 2.293 3.437 ( 0.113 3.845 1.890) 4.286 4.579 ( 3.506 17.959 -2.954) 18.535 5.226 ( 1.512 -8.128 1.864) 8.475 5.513 ( 5.164 1.521 -0.406) 5.399 7.999 ( -6.888 6.659 -3.703) 10.271 9.795 ( 22.891 -45.873 0.658) 51.271 10.133 ( 24.452 -36.285 -0.222) 43.755 10.279 ( -19.158 -45.290 0.762) 49.181 10.849 ( -20.026 -49.441 -1.323) 53.359 11.728 ( -4.826 -10.000 1.109) 11.159 11.768 ( -4.244 -17.844 0.430) 18.346 12.422 ( -0.759 -14.005 -1.555) 14.112 12.710 ( -0.539 16.794 0.826) 16.823 14.865 ( -0.328 12.871 -0.871) 12.905 15.376 ( 1.324 24.758 10.905) 27.086 15.812 ( 0.273 22.555 -7.995) 23.931 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 15.596 15.596 2.908) 22.246 1.705 ( 14.774 14.774 0.907) 20.913 2.695 ( 4.530 4.530 -1.216) 6.521 2.725 ( 3.900 3.900 0.709) 5.561 2.726 ( 13.900 13.900 -1.258) 19.698 2.839 ( 5.580 5.580 -0.878) 7.940 2.849 ( 5.166 5.166 -0.592) 7.330 3.372 ( 2.546 2.546 -0.451) 3.629 3.555 ( 1.404 1.404 -3.470) 3.998 4.517 ( 15.513 15.513 -0.151) 21.939 4.624 ( 14.604 14.604 -0.873) 20.671 5.243 ( -8.063 -8.063 1.605) 11.516 8.198 ( -13.051 -13.051 3.138) 18.722 8.419 ( -7.674 -7.674 -1.182) 10.916 8.998 ( -13.136 -13.136 -0.113) 18.577 10.537 ( -6.395 -6.395 2.577) 9.404 11.339 ( -18.161 -18.161 -1.375) 25.720 12.260 ( -15.137 -15.137 0.665) 21.417 12.267 ( -21.087 -21.087 0.630) 29.828 12.326 ( -0.607 -0.607 -4.180) 4.267 12.912 ( 1.641 1.641 4.669) 5.214 15.040 ( -0.492 -0.492 -0.117) 0.705 15.260 ( 16.607 16.607 14.291) 27.492 15.996 ( 11.391 11.391 -17.650) 23.896 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 17.133 13.903 1.945) 22.150 2.018 ( 15.741 12.624 0.244) 20.179 2.741 ( 2.786 0.627 -5.304) 6.024 2.795 ( 3.838 12.286 3.652) 13.380 2.908 ( 4.813 5.913 -0.347) 7.632 2.922 ( 5.380 8.494 -1.513) 10.168 3.098 ( 13.258 2.044 0.795) 13.439 3.405 ( 1.033 3.783 0.383) 3.940 3.557 ( -1.131 5.356 -3.898) 6.720 4.709 ( 8.426 22.438 -0.720) 23.978 5.023 ( 20.154 4.867 -0.293) 20.735 5.095 ( -5.954 -7.664 1.339) 9.797 8.089 ( 1.899 -26.913 2.585) 27.103 8.437 ( 9.351 -26.696 -1.227) 28.313 8.694 ( -16.763 -13.959 -0.546) 21.821 10.378 ( -10.637 -14.049 1.412) 17.678 10.973 ( -19.285 -25.320 -0.792) 31.838 11.808 ( -22.317 -27.557 0.718) 35.467 11.978 ( -15.286 -11.842 0.052) 19.336 12.252 ( -6.075 -13.471 -2.636) 15.011 12.949 ( 1.778 7.631 3.131) 8.438 15.053 ( 1.665 6.310 -0.506) 6.545 15.539 ( 11.605 17.078 12.872) 24.332 16.144 ( 4.269 14.145 -13.472) 19.995 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 9.396 12.571 -0.742) 15.712 2.331 ( 15.027 12.634 0.844) 19.650 2.802 ( 3.046 0.852 -3.509) 4.724 2.880 ( 4.330 12.216 2.840) 13.268 2.987 ( 1.987 8.492 -0.646) 8.745 3.025 ( 6.702 6.644 -1.887) 9.624 3.287 ( 5.585 4.846 1.592) 7.564 3.409 ( -1.004 5.784 -1.164) 5.985 3.523 ( -1.806 5.490 -1.127) 5.888 4.862 ( 6.628 20.598 -0.931) 21.658 5.024 ( -0.805 -9.391 1.120) 9.492 5.369 ( 14.067 3.833 -0.207) 14.581 8.188 ( 0.237 -13.673 0.440) 13.682 8.460 ( 1.919 -36.187 -0.188) 36.238 8.773 ( 23.932 -37.913 -0.808) 44.842 10.063 ( -22.283 -21.468 0.337) 30.944 10.553 ( -24.377 -32.104 -0.321) 40.311 11.451 ( -12.692 -29.745 0.801) 32.350 11.674 ( -14.320 -13.442 0.099) 19.641 12.134 ( -5.140 -20.062 -1.734) 20.783 12.977 ( 1.038 10.436 1.865) 10.652 15.095 ( 2.227 11.099 -0.877) 11.355 15.714 ( 6.271 17.132 11.821) 21.739 16.190 ( 0.968 15.688 -10.592) 18.954 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 2.810 12.989 -1.850) 13.418 2.554 ( 6.393 10.872 -0.512) 12.622 2.848 ( 1.430 1.589 -1.658) 2.706 2.942 ( 1.494 13.616 1.094) 13.741 3.005 ( 0.344 9.454 0.861) 9.499 3.170 ( 7.514 7.557 -1.354) 10.743 3.304 ( -4.386 6.915 1.396) 8.307 3.384 ( -0.099 8.795 -3.486) 9.462 3.499 ( -0.610 2.744 1.847) 3.363 4.953 ( 2.397 16.751 -0.477) 16.928 5.039 ( 1.175 -8.342 0.611) 8.446 5.560 ( 4.998 3.244 -0.135) 5.960 8.066 ( -5.262 -2.341 -1.854) 6.050 8.800 ( 23.072 -52.487 0.430) 57.336 9.341 ( 32.388 -41.430 -0.239) 52.588 9.544 ( -26.570 -26.728 -0.054) 37.687 9.996 ( -31.745 -36.607 -0.078) 48.454 11.305 ( -3.060 -28.724 0.844) 28.899 11.469 ( -5.600 -16.040 0.443) 16.995 12.064 ( -1.802 -22.251 -1.665) 22.386 12.990 ( 0.319 11.488 1.231) 11.558 15.129 ( 0.981 13.335 -1.051) 13.412 15.791 ( 1.816 17.334 10.980) 20.599 16.199 ( 0.150 16.114 -8.893) 18.406 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 14.841 14.841 0.342) 20.991 2.301 ( 16.040 16.040 0.963) 22.704 2.780 ( 3.179 3.179 -4.891) 6.643 2.933 ( 4.140 4.140 2.255) 6.274 2.994 ( 3.741 3.741 -1.572) 5.519 3.040 ( 5.574 5.574 2.123) 8.164 3.309 ( 14.001 14.001 -0.173) 19.801 3.460 ( 1.899 1.899 2.462) 3.643 3.632 ( 1.959 1.959 -6.001) 6.610 4.933 ( -7.705 -7.705 1.416) 10.987 5.100 ( 13.547 13.547 0.019) 19.159 5.172 ( 12.356 12.356 -0.555) 17.483 7.679 ( -12.529 -12.529 1.497) 17.782 8.101 ( -6.518 -6.518 -0.808) 9.254 8.391 ( -17.136 -17.136 -0.186) 24.234 10.134 ( -12.163 -12.163 1.376) 17.255 10.478 ( -25.080 -25.080 -0.285) 35.469 11.236 ( -28.668 -28.668 0.317) 40.545 11.735 ( -13.680 -13.680 0.123) 19.347 11.928 ( -17.648 -17.648 -2.163) 25.052 13.071 ( 4.712 4.712 2.396) 7.082 15.185 ( 6.721 6.721 -0.873) 9.545 15.818 ( 11.302 11.302 11.301) 19.575 16.342 ( 6.454 6.454 -10.907) 14.222 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 9.563 15.124 0.215) 17.895 2.608 ( 13.869 14.932 -0.524) 20.386 2.850 ( 3.771 3.758 -1.849) 5.636 3.016 ( 3.710 4.281 0.422) 5.681 3.089 ( 5.423 3.466 -0.750) 6.480 3.154 ( 6.796 6.605 1.233) 9.557 3.481 ( 0.342 2.117 2.743) 3.482 3.533 ( 7.670 15.886 0.422) 17.646 3.635 ( -1.394 4.906 -5.440) 7.457 4.812 ( -3.896 -10.882 1.135) 11.614 5.256 ( 5.634 17.948 -0.293) 18.814 5.462 ( 12.870 5.308 -0.031) 13.921 7.623 ( 6.452 -28.313 0.141) 29.040 8.059 ( -15.191 -17.553 -0.111) 23.214 8.192 ( 15.296 -19.199 -0.041) 24.547 9.788 ( -24.953 -7.135 0.840) 25.967 9.968 ( -27.486 -27.276 0.037) 38.723 10.794 ( -13.858 -36.052 0.572) 38.628 11.397 ( -18.722 -14.285 -0.322) 23.552 11.666 ( -8.634 -26.779 -1.439) 28.173 13.138 ( 2.283 6.082 1.824) 6.748 15.303 ( 4.968 9.696 -1.196) 10.960 15.987 ( 6.044 10.753 10.159) 15.980 16.421 ( 2.084 8.100 -9.058) 12.329 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 2.998 15.133 -0.903) 15.453 2.788 ( 3.770 11.656 -1.175) 12.307 2.933 ( 3.944 7.556 -0.175) 8.525 3.059 ( 0.831 2.901 -1.158) 3.232 3.169 ( 2.363 7.525 4.955) 9.315 3.301 ( 5.854 5.165 -1.110) 7.885 3.486 ( 0.937 4.612 -0.655) 4.751 3.559 ( -3.852 6.683 -1.846) 7.932 3.633 ( 1.170 15.568 -0.436) 15.618 4.779 ( -0.184 -13.635 0.952) 13.670 5.334 ( 2.122 17.149 -0.332) 17.283 5.637 ( 4.593 4.375 0.068) 6.343 7.824 ( 0.052 -27.937 -0.294) 27.939 7.871 ( 6.136 -32.480 -1.046) 33.071 8.640 ( 26.669 -27.151 0.835) 38.067 9.267 ( -20.889 -2.967 0.341) 21.102 9.391 ( -29.142 -25.169 0.003) 38.506 10.658 ( -2.245 -36.206 1.170) 36.295 11.116 ( -7.945 -19.165 -0.187) 20.748 11.557 ( -2.745 -28.839 -1.490) 29.008 13.166 ( 0.657 6.608 1.516) 6.812 15.371 ( 1.811 10.991 -1.379) 11.224 16.063 ( 1.823 10.478 9.521) 14.275 16.442 ( 0.395 8.848 -8.064) 11.978 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 9.703 9.703 2.596) 13.965 2.876 ( 9.281 9.281 -0.188) 13.126 2.951 ( 8.543 8.543 -0.550) 12.093 3.139 ( 6.607 6.607 -0.253) 9.347 3.157 ( 5.166 5.166 -3.864) 8.265 3.277 ( 6.057 6.057 2.559) 8.940 3.503 ( 0.331 0.331 3.675) 3.705 3.692 ( 0.851 0.851 -5.967) 6.087 3.811 ( 11.071 11.071 0.033) 15.657 4.612 ( -8.695 -8.695 0.768) 12.321 5.544 ( 8.649 8.649 0.176) 12.233 5.572 ( 7.727 7.727 -0.032) 10.928 7.258 ( -8.478 -8.478 -1.408) 12.072 7.698 ( -17.315 -17.315 0.345) 24.489 8.055 ( 5.029 5.029 0.778) 7.154 9.467 ( -24.269 -24.269 0.080) 34.322 9.670 ( -10.633 -10.633 1.771) 15.142 10.132 ( -25.272 -25.272 0.386) 35.742 11.124 ( -20.718 -20.718 -1.233) 29.325 11.143 ( -16.530 -16.530 -0.510) 23.382 13.224 ( 2.899 2.899 1.741) 4.454 15.464 ( 6.459 6.459 -1.517) 9.259 16.145 ( 5.574 5.574 8.826) 11.833 16.527 ( 3.159 3.159 -7.776) 8.968 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 2.711 9.284 3.222) 10.194 2.957 ( 1.545 5.853 4.064) 7.291 3.148 ( 6.815 11.769 -4.127) 14.212 3.186 ( 1.219 11.028 -3.551) 11.649 3.295 ( 4.091 5.254 3.702) 7.619 3.388 ( 3.158 3.923 1.795) 5.347 3.524 ( 3.514 1.205 0.475) 3.745 3.662 ( -3.669 3.267 -6.038) 7.784 3.942 ( 2.433 13.757 0.291) 13.974 4.502 ( -2.256 -14.031 0.356) 14.215 5.619 ( 1.727 11.411 0.117) 11.541 5.720 ( 4.150 3.692 0.166) 5.557 7.239 ( 3.683 -20.353 -3.081) 20.912 7.433 ( -8.637 -19.691 0.478) 21.507 8.324 ( 18.155 -5.038 1.752) 18.922 8.998 ( -21.755 -15.111 -0.303) 26.490 9.306 ( -16.002 4.298 1.499) 16.636 9.936 ( -1.356 -35.016 1.519) 35.075 10.749 ( -10.856 -17.017 -0.624) 20.194 10.970 ( -4.634 -29.048 -1.051) 29.434 13.259 ( 0.825 3.143 1.671) 3.654 15.551 ( 2.253 7.088 -1.715) 7.633 16.215 ( 1.675 5.281 8.123) 9.833 16.562 ( 0.731 3.754 -7.089) 8.055 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( 2.624 2.624 7.114) 8.024 3.036 ( 2.206 2.206 6.635) 7.332 3.338 ( 5.978 5.978 -7.151) 11.073 3.363 ( 3.626 3.626 -7.533) 9.112 3.378 ( 3.476 3.476 5.493) 7.372 3.444 ( 0.905 0.905 5.899) 6.037 3.590 ( 6.040 6.040 -2.875) 9.013 3.683 ( -1.084 -1.084 -5.490) 5.700 4.134 ( 4.591 4.591 -0.055) 6.493 4.267 ( -7.596 -7.596 -0.001) 10.742 5.771 ( 2.874 2.874 0.223) 4.070 5.774 ( 2.545 2.545 0.207) 3.605 7.021 ( -3.610 -3.610 -5.326) 7.377 7.146 ( -8.350 -8.350 0.874) 11.841 8.374 ( 6.371 6.371 2.598) 9.377 8.772 ( -7.874 -7.874 -0.903) 11.171 9.360 ( -4.374 -4.374 2.417) 6.641 9.413 ( -9.766 -9.766 2.057) 13.964 10.489 ( -9.338 -9.338 -0.787) 13.230 10.522 ( -11.866 -11.866 -0.709) 16.796 13.298 ( 0.892 0.892 1.728) 2.140 15.645 ( 2.436 2.436 -1.921) 3.945 16.281 ( 1.565 1.565 7.347) 7.673 16.605 ( 0.944 0.944 -6.527) 6.662 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -0.000 0.000 0.000) 0.000 0.510 ( 0.000 0.000 0.000) 0.000 1.322 ( -0.000 -0.000 0.000) 0.000 1.648 ( -0.000 0.000 0.000) 0.000 1.648 ( 0.000 -0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.383 ( -0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.262 ( -0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 8.615 ( 0.000 0.000 0.000) 0.000 8.615 ( 0.000 0.000 0.000) 0.000 9.021 ( -0.000 -0.000 0.000) 0.000 9.021 ( 0.000 0.000 0.000) 0.000 9.594 ( 0.000 0.000 0.000) 0.000 12.309 ( 0.000 0.000 0.000) 0.000 13.307 ( -0.000 0.000 0.000) 0.000 13.307 ( 0.000 0.000 0.000) 0.000 13.570 ( 0.000 0.000 0.000) 0.000 13.570 ( 0.000 0.000 0.000) 0.000 15.624 ( 0.000 0.000 0.000) 0.000 15.674 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 19.820 0.000 0.000) 19.820 0.925 ( 31.779 0.000 0.000) 31.779 1.089 ( -10.791 0.000 0.000) 10.791 1.684 ( 3.475 0.000 0.000) 3.475 1.970 ( 22.475 0.000 0.000) 22.475 2.415 ( 3.144 0.000 0.000) 3.144 2.606 ( 18.035 0.000 0.000) 18.035 2.955 ( -6.866 0.000 0.000) 6.866 3.256 ( -0.658 0.000 0.000) 0.658 3.499 ( 18.047 0.000 0.000) 18.047 4.372 ( -27.109 0.000 0.000) 27.109 5.981 ( -8.860 0.000 0.000) 8.860 8.735 ( 12.024 0.000 0.000) 12.024 9.135 ( 11.362 0.000 0.000) 11.362 9.203 ( 14.942 0.000 0.000) 14.942 9.593 ( 1.252 0.000 0.000) 1.252 9.635 ( 78.141 0.000 0.000) 78.141 12.265 ( -4.168 0.000 0.000) 4.168 13.280 ( -2.662 0.000 0.000) 2.662 13.488 ( 17.888 0.000 0.000) 17.888 13.528 ( -5.076 0.000 -0.000) 5.076 13.534 ( -3.703 0.000 0.000) 3.703 15.352 ( -23.665 0.000 0.000) 23.665 15.606 ( -6.791 0.000 0.000) 6.791 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 6.225 0.000 0.000) 6.225 1.159 ( 19.921 0.000 0.000) 19.921 1.560 ( 30.756 0.000 0.000) 30.756 1.770 ( 4.899 0.000 0.000) 4.899 2.451 ( 25.680 0.000 0.000) 25.680 2.502 ( 5.521 0.000 0.000) 5.521 2.888 ( 0.288 0.000 0.000) 0.288 2.927 ( 12.501 0.000 0.000) 12.501 3.237 ( -1.218 0.000 0.000) 1.218 3.848 ( 2.777 0.000 0.000) 2.777 4.015 ( 5.185 0.000 0.000) 5.185 5.763 ( -12.416 0.000 0.000) 12.416 9.072 ( 21.696 0.000 0.000) 21.696 9.321 ( -5.749 0.000 0.000) 5.749 9.456 ( 20.828 0.000 0.000) 20.828 9.811 ( 20.664 0.000 0.000) 20.664 10.975 ( 51.985 0.000 0.000) 51.985 12.167 ( -5.058 0.000 0.000) 5.058 13.202 ( -5.292 0.000 0.000) 5.292 13.312 ( -18.080 0.000 0.000) 18.080 13.424 ( -7.487 0.000 0.000) 7.487 13.946 ( 25.697 0.000 0.000) 25.697 14.918 ( -15.450 0.000 0.000) 15.450 15.416 ( -12.084 0.000 0.000) 12.084 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 17.055 0.000 0.000) 17.055 1.510 ( 15.420 0.000 0.000) 15.420 1.864 ( 4.445 0.000 0.000) 4.445 2.077 ( 20.572 0.000 0.000) 20.572 2.623 ( 6.464 0.000 0.000) 6.464 2.939 ( 22.454 0.000 0.000) 22.454 2.955 ( 5.743 0.000 0.000) 5.743 3.082 ( 3.878 0.000 0.000) 3.878 3.209 ( -1.565 0.000 0.000) 1.565 3.700 ( -4.820 0.000 0.000) 4.820 4.446 ( 25.170 0.000 0.000) 25.170 5.525 ( -10.915 0.000 0.000) 10.915 9.074 ( -18.375 0.000 0.000) 18.375 9.562 ( 27.219 0.000 0.000) 27.219 9.933 ( 27.125 0.000 0.000) 27.125 10.228 ( 19.778 0.000 0.000) 19.778 11.673 ( 19.785 0.000 0.000) 19.785 12.116 ( 2.328 0.000 0.000) 2.328 12.855 ( -25.682 0.000 0.000) 25.682 13.073 ( -7.810 0.000 0.000) 7.810 13.238 ( -11.418 0.000 0.000) 11.418 14.381 ( 16.583 0.000 0.000) 16.583 14.801 ( 1.991 0.000 -0.000) 1.991 15.150 ( -14.352 0.000 0.000) 14.352 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 20.908 0.000 0.000) 20.908 1.764 ( 10.444 0.000 0.000) 10.444 1.940 ( 3.225 0.000 0.000) 3.225 2.353 ( 8.129 0.000 0.000) 8.129 2.746 ( 5.821 0.000 0.000) 5.821 3.060 ( 3.758 0.000 0.000) 3.758 3.082 ( -2.050 0.000 0.000) 2.050 3.178 ( -1.580 0.000 0.000) 1.580 3.306 ( 12.687 0.000 0.000) 12.687 3.739 ( 8.586 0.000 0.000) 8.586 4.918 ( 21.941 0.000 0.000) 21.941 5.368 ( -4.312 0.000 0.000) 4.312 8.624 ( -26.173 0.000 0.000) 26.173 10.111 ( 27.729 0.000 0.000) 27.729 10.500 ( 29.905 0.000 0.000) 29.905 10.570 ( 15.025 0.000 0.000) 15.025 11.825 ( 1.048 0.000 0.000) 1.048 12.283 ( 10.680 0.000 0.000) 10.680 12.388 ( -20.708 0.000 -0.000) 20.708 12.897 ( -9.881 0.000 0.000) 9.881 12.973 ( -15.490 0.000 0.000) 15.490 14.576 ( 3.638 0.000 0.000) 3.638 14.880 ( -12.223 0.000 0.000) 12.223 14.914 ( 7.758 0.000 -0.000) 7.758 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 5.962 0.000 0.000) 5.962 1.991 ( 1.892 0.000 0.000) 1.892 2.079 ( 19.906 0.000 0.000) 19.906 2.444 ( 2.236 0.000 0.000) 2.236 2.844 ( 3.960 0.000 0.000) 3.960 3.010 ( -4.910 0.000 0.000) 4.910 3.103 ( 1.114 0.000 0.000) 1.114 3.150 ( -1.192 0.000 0.000) 1.192 3.438 ( 1.459 0.000 0.000) 1.459 3.961 ( 11.633 0.000 0.000) 11.633 5.285 ( 14.816 0.000 0.000) 14.816 5.358 ( 2.435 0.000 0.000) 2.435 8.111 ( -23.926 0.000 0.000) 23.926 10.616 ( 22.590 0.000 0.000) 22.590 10.820 ( 10.378 0.000 0.000) 10.378 11.090 ( 29.485 0.000 0.000) 29.485 11.838 ( 0.986 0.000 0.000) 0.986 12.054 ( -13.142 0.000 0.000) 13.142 12.443 ( 5.207 0.000 0.000) 5.207 12.629 ( -19.479 0.000 0.000) 19.479 12.695 ( -10.200 0.000 0.000) 10.200 14.565 ( -3.044 0.000 0.000) 3.044 14.691 ( -7.241 0.000 0.000) 7.241 15.061 ( 6.435 0.000 -0.000) 6.435 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 1.935 0.000 0.000) 1.935 2.015 ( 0.619 0.000 0.000) 0.619 2.404 ( 11.031 0.000 0.000) 11.031 2.468 ( 0.497 0.000 0.000) 0.497 2.897 ( 1.395 0.000 0.000) 1.395 2.904 ( -4.748 0.000 0.000) 4.748 3.116 ( 0.300 0.000 0.000) 0.300 3.133 ( -0.447 0.000 0.000) 0.447 3.423 ( -1.390 0.000 0.000) 1.390 4.132 ( 4.775 0.000 0.000) 4.775 5.414 ( 2.087 0.000 0.000) 2.087 5.485 ( 5.230 0.000 0.000) 5.230 7.762 ( -9.814 0.000 0.000) 9.814 10.948 ( 9.599 0.000 0.000) 9.599 10.968 ( 4.113 0.000 0.000) 4.113 11.635 ( 24.332 0.000 0.000) 24.332 11.861 ( 0.875 0.000 0.000) 0.875 11.874 ( -4.851 0.000 0.000) 4.851 12.219 ( -20.765 0.000 0.000) 20.765 12.499 ( 1.042 0.000 0.000) 1.042 12.531 ( -5.182 0.000 0.000) 5.182 14.527 ( 0.155 0.000 0.000) 0.155 14.576 ( -4.469 0.000 0.000) 4.469 15.149 ( 2.357 0.000 -0.000) 2.357 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 9.612 9.612 0.000) 13.593 1.007 ( -3.715 -3.715 0.000) 5.254 1.313 ( 26.159 26.159 0.000) 36.994 1.793 ( 7.080 7.080 0.000) 10.013 2.097 ( 13.631 13.631 0.000) 19.277 2.446 ( 3.158 3.158 0.000) 4.466 2.762 ( 13.078 13.078 -0.000) 18.494 2.856 ( -5.898 -5.898 0.000) 8.341 3.447 ( 8.982 8.982 0.000) 12.702 3.515 ( 7.988 7.988 0.000) 11.296 4.187 ( -14.639 -14.639 0.000) 20.702 5.908 ( -7.160 -7.160 0.000) 10.126 8.629 ( 0.449 0.449 0.000) 0.635 8.945 ( -4.054 -4.054 0.000) 5.734 9.564 ( -1.942 -1.942 0.000) 2.746 9.619 ( 24.607 24.607 0.000) 34.799 10.394 ( 55.331 55.331 0.000) 78.250 12.210 ( -5.171 -5.171 0.000) 7.313 13.164 ( -7.057 -7.057 0.000) 9.981 13.432 ( -7.044 -7.044 0.000) 9.962 13.530 ( -3.963 -3.963 0.000) 5.605 13.776 ( 23.399 23.399 0.000) 33.091 15.170 ( -15.237 -15.237 0.000) 21.549 15.544 ( -6.111 -6.111 0.000) 8.642 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 8.540 2.356 0.000) 8.859 1.069 ( 20.678 -2.096 0.000) 20.784 1.825 ( 24.600 20.082 0.000) 31.756 1.913 ( 5.611 12.619 0.000) 13.810 2.458 ( 19.109 2.185 0.000) 19.233 2.544 ( 8.596 3.117 0.000) 9.144 2.787 ( -0.906 -6.241 0.000) 6.306 3.007 ( 10.046 7.202 0.000) 12.361 3.456 ( -1.398 17.178 0.000) 17.235 3.809 ( 3.042 -3.107 0.000) 4.348 4.017 ( 10.318 0.639 0.000) 10.338 5.720 ( -11.291 -4.442 0.000) 12.133 8.817 ( 17.084 -17.440 0.000) 24.414 8.980 ( 5.746 -19.797 0.000) 20.615 9.486 ( -4.456 -2.009 0.000) 4.888 10.112 ( 23.523 20.890 0.000) 31.460 11.348 ( 37.763 28.940 0.000) 47.577 12.087 ( -6.382 -7.690 0.000) 9.993 13.025 ( -7.408 -12.825 0.000) 14.811 13.228 ( -15.299 -7.916 0.000) 17.226 13.359 ( -11.967 -7.129 0.000) 13.930 14.296 ( 26.553 28.399 0.000) 38.879 14.922 ( -6.794 1.339 0.000) 6.925 15.374 ( -10.865 -4.146 0.000) 11.629 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 17.087 3.607 0.000) 17.464 1.462 ( 18.177 -2.227 0.000) 18.313 2.019 ( 5.057 14.206 0.000) 15.079 2.237 ( 16.338 13.638 0.000) 21.282 2.639 ( 6.365 1.864 0.000) 6.632 2.812 ( 2.989 -8.261 0.000) 8.785 2.924 ( 21.343 -1.809 0.000) 21.419 3.133 ( 2.876 5.022 0.000) 5.787 3.412 ( -3.133 11.704 0.000) 12.116 3.759 ( 0.582 8.303 0.000) 8.323 4.452 ( 25.048 0.734 0.000) 25.059 5.495 ( -10.637 -3.075 0.000) 11.073 8.987 ( -10.210 -10.869 0.000) 14.913 9.245 ( 25.309 -26.746 0.000) 36.823 9.516 ( 11.389 -23.369 0.000) 25.996 10.519 ( 17.765 13.342 0.000) 22.217 11.803 ( 5.044 5.753 0.000) 7.651 12.062 ( 9.003 -1.647 0.000) 9.153 12.834 ( -22.086 -2.655 0.000) 22.245 12.863 ( -9.048 -16.152 0.000) 18.513 13.119 ( -12.638 -10.370 0.000) 16.348 14.728 ( 16.159 28.078 0.000) 32.396 14.922 ( 5.441 11.218 -0.000) 12.467 15.135 ( -12.870 -1.090 0.000) 12.916 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 20.028 2.954 0.000) 20.245 1.764 ( 12.388 0.870 0.000) 12.419 2.109 ( 4.107 15.268 0.000) 15.810 2.456 ( 6.470 9.424 0.000) 11.431 2.757 ( 5.572 1.402 0.000) 5.746 2.878 ( 2.959 -9.402 0.000) 9.857 3.138 ( -1.829 5.129 0.000) 5.446 3.272 ( 12.746 -3.358 0.000) 13.181 3.354 ( -2.131 8.186 0.000) 8.459 3.871 ( 9.827 13.823 0.000) 16.960 4.922 ( 21.914 0.565 0.000) 21.921 5.337 ( -4.605 -3.107 0.000) 5.555 8.624 ( -23.682 -0.491 0.000) 23.687 9.776 ( 27.853 -30.510 0.000) 41.311 9.863 ( 21.001 -39.490 0.000) 44.727 10.820 ( 13.188 2.268 0.000) 13.381 11.770 ( -3.015 -8.810 0.000) 9.312 12.258 ( 5.384 -1.882 0.000) 5.704 12.436 ( -17.592 2.587 0.000) 17.781 12.682 ( -8.369 -15.668 0.000) 17.763 12.853 ( -14.263 -9.041 0.000) 16.887 14.893 ( -11.101 3.058 0.000) 11.515 14.928 ( 4.862 27.394 0.000) 27.822 15.075 ( 8.860 14.652 -0.000) 17.122 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 6.718 2.979 0.000) 7.349 2.056 ( 14.671 4.166 0.000) 15.251 2.195 ( 6.378 13.398 0.000) 14.839 2.531 ( 2.061 8.314 0.000) 8.565 2.852 ( 3.959 1.381 0.000) 4.193 2.916 ( 1.051 -8.730 0.000) 8.793 3.078 ( -3.940 6.105 0.000) 7.266 3.331 ( -0.435 8.212 0.000) 8.224 3.409 ( 1.849 -2.826 0.000) 3.377 4.088 ( 10.640 12.651 0.000) 16.531 5.289 ( 14.822 0.519 0.000) 14.831 5.319 ( 2.057 -3.871 0.000) 4.383 8.149 ( -22.425 3.530 0.000) 22.701 10.276 ( 19.657 -41.287 0.000) 45.728 10.311 ( 25.488 -29.098 0.000) 38.683 11.042 ( 9.244 -14.598 0.000) 17.279 11.735 ( -0.443 -14.990 0.000) 14.996 12.148 ( -11.661 2.727 0.000) 11.976 12.189 ( -11.415 -19.139 0.000) 22.285 12.573 ( -13.449 -0.136 0.000) 13.450 12.596 ( -0.659 -6.421 0.000) 6.454 14.718 ( -6.399 6.490 0.000) 9.114 14.956 ( -1.016 28.842 0.000) 28.860 15.235 ( 6.795 15.717 -0.000) 17.123 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 2.074 3.647 0.000) 4.195 2.172 ( 1.366 14.862 0.000) 14.925 2.402 ( 8.619 0.442 0.000) 8.631 2.556 ( 0.570 8.486 0.000) 8.505 2.914 ( 2.516 3.484 0.000) 4.298 2.927 ( 0.186 -8.129 0.000) 8.131 2.994 ( -4.062 6.673 0.000) 7.812 3.329 ( 0.002 8.691 0.000) 8.691 3.399 ( -1.279 -2.307 0.000) 2.638 4.243 ( 4.339 11.154 0.000) 11.968 5.371 ( 1.973 -4.370 0.000) 4.795 5.489 ( 5.238 0.521 0.000) 5.264 7.821 ( -9.239 5.664 0.000) 10.837 10.578 ( 9.146 -33.053 0.000) 34.295 10.717 ( 13.126 -22.112 0.000) 25.714 11.171 ( 3.450 -38.809 0.000) 38.962 11.758 ( 3.240 -28.454 0.000) 28.638 11.927 ( -12.259 -21.583 0.000) 24.821 11.983 ( -4.690 -2.110 0.000) 5.143 12.366 ( -6.222 16.140 0.000) 17.298 12.596 ( 0.057 -4.695 0.000) 4.695 14.640 ( -1.771 8.432 0.000) 8.616 14.926 ( -1.223 30.563 0.000) 30.588 15.328 ( 2.447 16.016 -0.000) 16.202 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 10.574 10.574 0.000) 14.954 1.178 ( 12.575 12.575 0.000) 17.784 2.178 ( 12.158 12.158 0.000) 17.194 2.222 ( 18.793 18.793 0.000) 26.577 2.572 ( 9.650 9.650 0.000) 13.647 2.619 ( 5.270 5.270 0.000) 7.454 2.701 ( -2.276 -2.276 0.000) 3.219 3.157 ( 6.852 6.852 0.000) 9.690 3.625 ( -3.907 -3.907 0.000) 5.525 3.918 ( 14.236 14.236 0.000) 20.133 4.086 ( 10.232 10.232 0.000) 14.470 5.590 ( -8.514 -8.514 0.000) 12.041 8.606 ( -2.354 -2.354 0.000) 3.328 8.686 ( -9.205 -9.205 0.000) 13.018 9.398 ( -6.991 -6.991 0.000) 9.887 10.464 ( 13.680 13.680 0.000) 19.346 11.872 ( 21.712 21.712 0.000) 30.705 11.891 ( -11.129 -11.129 0.000) 15.739 12.780 ( -11.981 -11.981 0.000) 16.943 13.009 ( -14.595 -14.595 0.000) 20.640 13.162 ( -11.232 -11.232 0.000) 15.884 14.859 ( 25.222 25.222 0.000) 35.670 15.004 ( 7.278 7.278 0.000) 10.293 15.268 ( -5.697 -5.697 0.000) 8.057 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 16.481 10.181 0.000) 19.372 1.498 ( 18.036 6.586 0.000) 19.201 2.359 ( 6.868 19.027 0.000) 20.228 2.525 ( 11.177 13.881 0.000) 17.821 2.696 ( 1.697 -3.289 0.000) 3.701 2.704 ( 5.329 4.737 0.000) 7.130 2.873 ( 16.969 -2.923 0.000) 17.219 3.251 ( 2.578 6.171 0.000) 6.688 3.524 ( -4.645 1.320 0.000) 4.829 4.085 ( 6.909 22.301 0.000) 23.346 4.486 ( 24.374 3.121 0.000) 24.573 5.404 ( -9.626 -6.149 0.000) 11.422 8.612 ( 0.276 -23.203 0.000) 23.205 8.718 ( 12.797 -23.311 0.000) 26.592 9.213 ( -11.021 -10.103 0.000) 14.951 10.644 ( 5.133 -0.080 0.000) 5.134 11.660 ( -11.508 -15.229 0.000) 19.089 12.189 ( 9.635 8.694 0.000) 12.978 12.551 ( -10.811 -14.984 0.000) 18.477 12.669 ( -19.043 -15.878 0.000) 24.794 12.963 ( -8.642 -2.859 0.000) 9.103 15.061 ( -4.964 -0.495 0.000) 4.988 15.192 ( 11.055 15.135 0.000) 18.742 15.330 ( 12.390 24.636 -0.000) 27.576 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 18.778 8.743 0.000) 20.714 1.830 ( 14.679 6.306 0.000) 15.976 2.473 ( 4.916 20.195 0.000) 20.784 2.659 ( 3.909 7.742 0.000) 8.673 2.761 ( 3.749 -0.054 0.000) 3.750 2.808 ( 5.157 3.678 0.000) 6.334 3.174 ( 11.539 -4.910 0.000) 12.541 3.269 ( 0.120 6.553 0.000) 6.554 3.462 ( -1.648 3.716 0.000) 4.065 4.246 ( 9.273 22.451 0.000) 24.291 4.948 ( 21.618 2.281 0.000) 21.738 5.248 ( -5.366 -5.934 0.000) 8.000 8.550 ( -11.262 -10.385 0.000) 15.319 9.073 ( 22.530 -37.261 0.000) 43.543 9.099 ( 4.592 -33.434 0.000) 33.748 10.683 ( -1.097 -13.532 0.000) 13.576 11.443 ( -10.824 -22.404 0.000) 24.882 12.178 ( -10.878 -7.673 0.000) 13.312 12.287 ( -19.113 -18.617 0.000) 26.681 12.434 ( -0.452 -9.457 0.000) 9.468 12.827 ( -5.235 6.663 0.000) 8.473 14.947 ( -5.072 3.919 0.000) 6.409 15.411 ( 10.532 17.847 0.000) 20.723 15.504 ( 4.843 26.983 -0.000) 27.415 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 7.956 7.671 0.000) 11.052 2.160 ( 16.588 7.008 0.000) 18.007 2.551 ( 2.792 20.631 0.000) 20.819 2.725 ( 3.019 8.088 -0.000) 8.633 2.811 ( 1.432 0.610 0.000) 1.557 2.907 ( 5.098 4.013 0.000) 6.488 3.220 ( -2.486 7.583 0.000) 7.980 3.339 ( 2.693 -3.562 0.000) 4.465 3.450 ( 0.103 4.328 0.000) 4.329 4.427 ( 8.429 20.588 0.000) 22.246 5.208 ( 0.925 -7.361 0.000) 7.419 5.310 ( 14.702 1.848 0.000) 14.818 8.225 ( -17.659 3.189 0.000) 17.945 9.369 ( 19.725 -48.844 0.000) 52.676 9.578 ( 28.062 -42.321 0.000) 50.779 10.583 ( -9.914 -28.218 0.000) 29.909 11.203 ( -14.848 -33.473 0.000) 36.619 11.917 ( -12.872 -11.183 0.000) 17.051 11.952 ( -13.819 -19.614 0.000) 23.993 12.427 ( -0.987 -11.709 0.000) 11.751 12.751 ( -2.609 13.639 0.000) 13.886 14.877 ( -2.086 9.738 0.000) 9.959 15.545 ( 0.083 27.871 0.000) 27.871 15.588 ( 7.126 18.309 -0.000) 19.647 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 2.316 8.242 0.000) 8.561 2.417 ( 8.398 4.799 0.000) 9.673 2.571 ( -0.778 20.666 0.000) 20.681 2.772 ( 1.422 11.950 -0.000) 12.034 2.825 ( 0.156 -1.360 0.000) 1.368 3.019 ( 6.360 6.544 0.000) 9.125 3.145 ( -5.171 8.350 0.000) 9.822 3.343 ( -0.868 -2.807 0.000) 2.938 3.455 ( 0.243 4.430 0.000) 4.436 4.549 ( 3.408 18.982 0.000) 19.286 5.244 ( 1.615 -8.398 0.000) 8.552 5.509 ( 5.208 1.664 0.000) 5.468 7.961 ( -7.570 7.488 0.000) 10.648 9.801 ( 22.403 -45.503 0.000) 50.719 10.131 ( 25.260 -36.547 0.000) 44.427 10.287 ( -18.886 -46.044 0.000) 49.767 10.835 ( -20.455 -48.604 0.000) 52.733 11.739 ( -4.553 -10.314 0.000) 11.274 11.772 ( -4.397 -17.632 0.000) 18.172 12.406 ( -0.743 -14.112 0.000) 14.131 12.719 ( -0.787 17.035 0.000) 17.054 14.856 ( -0.370 12.831 0.000) 12.836 15.535 ( -0.526 28.654 0.000) 28.659 15.683 ( 2.471 18.199 -0.000) 18.366 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 15.043 15.043 0.000) 21.274 1.714 ( 14.515 14.515 0.000) 20.528 2.649 ( 0.577 0.577 0.000) 0.817 2.713 ( 14.042 14.042 0.000) 19.859 2.777 ( 9.130 9.130 0.000) 12.912 2.830 ( 5.557 5.557 0.000) 7.858 2.836 ( 4.082 4.082 0.000) 5.773 3.352 ( 3.789 3.789 0.000) 5.358 3.528 ( -0.232 -0.232 0.000) 0.327 4.516 ( 15.547 15.547 0.000) 21.987 4.615 ( 14.741 14.741 0.000) 20.847 5.260 ( -8.133 -8.133 0.000) 11.502 8.233 ( -13.339 -13.339 0.000) 18.865 8.404 ( -7.723 -7.723 0.000) 10.922 8.997 ( -13.242 -13.242 0.000) 18.726 10.564 ( -6.828 -6.828 0.000) 9.657 11.325 ( -17.872 -17.872 0.000) 25.275 12.267 ( -13.473 -13.473 0.000) 19.053 12.273 ( -22.824 -22.824 0.000) 32.278 12.285 ( -0.242 -0.242 0.000) 0.343 12.958 ( 1.003 1.003 0.000) 1.419 15.039 ( -0.606 -0.606 0.000) 0.856 15.487 ( 14.273 14.273 0.000) 20.185 15.734 ( 15.296 15.296 0.000) 21.632 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 14.970 12.640 0.000) 19.593 2.023 ( 16.988 13.340 0.000) 21.600 2.685 ( 3.163 0.586 0.000) 3.217 2.836 ( 3.276 13.280 0.000) 13.678 2.898 ( 5.147 5.609 0.000) 7.613 2.915 ( 5.043 9.267 0.000) 10.550 3.105 ( 13.669 1.078 0.000) 13.711 3.397 ( 0.873 5.902 0.000) 5.966 3.523 ( -0.271 2.599 0.000) 2.613 4.702 ( 8.197 22.921 0.000) 24.343 5.020 ( 20.541 5.203 0.000) 21.189 5.109 ( -6.354 -7.959 0.000) 10.184 8.116 ( 1.398 -27.512 0.000) 27.548 8.424 ( 9.554 -26.547 0.000) 28.213 8.688 ( -17.116 -13.647 0.000) 21.891 10.392 ( -11.307 -14.042 0.000) 18.029 10.965 ( -18.998 -25.023 0.000) 31.418 11.815 ( -22.290 -27.836 0.000) 35.661 11.978 ( -15.448 -11.525 0.000) 19.273 12.226 ( -5.377 -13.440 0.000) 14.475 12.980 ( 1.044 7.306 0.000) 7.380 15.048 ( 1.434 6.127 0.000) 6.293 15.738 ( 11.010 14.901 0.000) 18.527 15.939 ( 6.081 16.885 0.000) 17.946 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 8.674 12.934 0.000) 15.573 2.341 ( 14.362 11.417 0.000) 18.347 2.765 ( 4.403 1.806 0.000) 4.759 2.909 ( 3.306 12.086 0.000) 12.530 2.991 ( 3.001 10.848 -0.000) 11.255 3.001 ( 6.024 5.334 0.000) 8.046 3.300 ( 5.793 4.641 0.000) 7.423 3.388 ( -2.003 7.316 0.000) 7.585 3.519 ( -0.163 2.860 0.000) 2.864 4.853 ( 6.712 21.705 0.000) 22.719 5.035 ( -1.021 -9.997 0.000) 10.049 5.367 ( 14.126 3.977 0.000) 14.675 8.193 ( -2.265 -12.168 0.000) 12.378 8.458 ( 3.332 -37.573 0.000) 37.721 8.764 ( 24.303 -37.591 0.000) 44.763 10.066 ( -22.689 -21.422 0.000) 31.204 10.550 ( -24.177 -31.805 0.000) 39.952 11.460 ( -12.645 -29.829 0.000) 32.398 11.675 ( -14.131 -13.590 0.000) 19.605 12.116 ( -4.988 -19.987 0.000) 20.600 12.996 ( 0.553 10.442 0.000) 10.456 15.086 ( 2.081 10.953 0.000) 11.149 15.914 ( 6.728 14.312 0.000) 15.814 16.003 ( 1.204 18.411 0.000) 18.450 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 2.459 13.162 0.000) 13.389 2.549 ( 5.814 9.251 0.000) 10.926 2.831 ( 1.822 3.164 0.000) 3.651 2.944 ( 0.512 12.781 0.000) 12.791 3.035 ( 1.314 12.608 0.000) 12.676 3.149 ( 8.553 6.575 0.000) 10.788 3.305 ( -6.428 7.271 0.000) 9.705 3.357 ( 0.867 7.709 0.000) 7.758 3.517 ( -0.007 2.147 0.000) 2.147 4.948 ( 2.649 20.624 0.000) 20.794 5.045 ( 0.947 -11.743 0.000) 11.781 5.559 ( 5.016 3.375 0.000) 6.046 8.047 ( -5.612 -1.297 0.000) 5.760 8.804 ( 22.853 -53.131 0.000) 57.837 9.338 ( 32.609 -40.989 0.000) 52.378 9.543 ( -26.600 -26.839 0.000) 37.787 9.995 ( -31.709 -36.318 0.000) 48.212 11.314 ( -3.055 -28.525 0.000) 28.688 11.473 ( -5.488 -16.391 0.000) 17.285 12.047 ( -1.827 -22.246 0.000) 22.321 13.003 ( 0.158 11.673 0.000) 11.674 15.118 ( 0.940 13.190 0.000) 13.224 16.002 ( 2.236 13.717 0.000) 13.898 16.010 ( -0.054 19.349 -0.000) 19.349 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 14.881 14.881 0.000) 21.045 2.312 ( 15.499 15.499 0.000) 21.919 2.729 ( 3.874 3.874 0.000) 5.478 2.955 ( 2.952 2.952 0.000) 4.175 2.978 ( 3.564 3.564 0.000) 5.040 3.068 ( 6.380 6.380 0.000) 9.023 3.307 ( 14.151 14.151 0.000) 20.013 3.490 ( 3.269 3.269 0.000) 4.623 3.560 ( 1.027 1.027 -0.000) 1.453 4.948 ( -7.900 -7.900 0.000) 11.172 5.100 ( 13.598 13.598 0.000) 19.231 5.166 ( 12.575 12.575 0.000) 17.784 7.694 ( -13.185 -13.185 0.000) 18.647 8.092 ( -6.168 -6.168 0.000) 8.722 8.389 ( -17.037 -17.037 0.000) 24.094 10.149 ( -12.240 -12.240 0.000) 17.310 10.475 ( -24.863 -24.863 0.000) 35.161 11.239 ( -28.791 -28.791 0.000) 40.717 11.736 ( -13.861 -13.861 0.000) 19.602 11.906 ( -17.276 -17.276 0.000) 24.432 13.095 ( 4.373 4.373 0.000) 6.185 15.176 ( 6.529 6.529 0.000) 9.233 15.987 ( 10.285 10.285 -0.000) 14.546 16.177 ( 7.926 7.926 0.000) 11.209 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 9.142 15.922 0.000) 18.359 2.601 ( 12.761 14.532 0.000) 19.340 2.832 ( 6.085 4.687 0.000) 7.681 3.018 ( 2.498 2.987 0.000) 3.894 3.079 ( 7.828 2.903 0.000) 8.349 3.176 ( 4.835 7.846 0.000) 9.216 3.518 ( -0.227 6.085 0.000) 6.089 3.539 ( 8.079 15.100 0.000) 17.125 3.563 ( -0.599 1.552 -0.000) 1.664 4.824 ( -4.043 -11.087 0.000) 11.801 5.252 ( 5.579 18.327 0.000) 19.158 5.462 ( 12.981 5.352 0.000) 14.040 7.625 ( 5.689 -29.051 0.000) 29.602 8.058 ( -15.195 -17.172 0.000) 22.930 8.192 ( 15.747 -18.766 0.000) 24.497 9.796 ( -25.405 -6.665 0.000) 26.265 9.968 ( -27.367 -27.187 0.000) 38.576 10.800 ( -13.477 -36.221 0.000) 38.647 11.394 ( -18.737 -14.557 0.000) 23.728 11.651 ( -8.541 -26.542 0.000) 27.882 13.157 ( 2.054 6.051 0.000) 6.390 15.291 ( 4.828 9.516 0.000) 10.670 16.144 ( 5.782 9.152 -0.000) 10.826 16.275 ( 2.626 9.660 0.000) 10.010 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( 2.469 16.142 0.000) 16.329 2.778 ( 4.696 13.638 0.000) 14.424 2.928 ( 2.809 6.295 0.000) 6.893 3.046 ( 0.555 2.144 0.000) 2.215 3.253 ( 2.489 9.266 0.000) 9.595 3.268 ( 9.814 5.032 -0.000) 11.029 3.458 ( -5.603 7.121 0.000) 9.061 3.547 ( -0.725 0.911 0.000) 1.164 3.633 ( 1.822 17.251 0.000) 17.347 4.789 ( -0.220 -13.998 0.000) 14.000 5.330 ( 2.121 17.561 0.000) 17.689 5.638 ( 4.609 4.452 0.000) 6.408 7.821 ( 1.994 -30.475 0.000) 30.541 7.860 ( 3.649 -30.253 0.000) 30.472 8.648 ( 27.201 -26.623 0.000) 38.062 9.270 ( -20.867 -2.444 0.000) 21.010 9.391 ( -29.456 -25.288 0.000) 38.822 10.670 ( -2.072 -36.057 0.000) 36.116 11.114 ( -7.876 -19.458 0.000) 20.991 11.541 ( -2.805 -28.659 0.000) 28.796 13.182 ( 0.575 6.725 0.000) 6.749 15.357 ( 1.762 10.802 0.000) 10.945 16.218 ( 1.836 8.377 -0.000) 8.576 16.302 ( 0.474 10.675 0.000) 10.686 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 11.427 11.427 0.000) 16.160 2.878 ( 12.305 12.305 0.000) 17.403 2.938 ( 6.165 6.165 0.000) 8.719 3.113 ( 3.564 3.564 0.000) 5.040 3.141 ( 7.326 7.326 0.000) 10.360 3.305 ( 5.555 5.555 0.000) 7.855 3.575 ( -0.366 -0.366 0.000) 0.518 3.593 ( 1.606 1.606 -0.000) 2.271 3.812 ( 11.052 11.052 0.000) 15.630 4.620 ( -8.914 -8.914 0.000) 12.606 5.546 ( 8.673 8.673 0.000) 12.265 5.572 ( 7.833 7.833 0.000) 11.077 7.244 ( -9.361 -9.361 0.000) 13.238 7.701 ( -17.193 -17.193 0.000) 24.315 8.062 ( 5.447 5.447 0.000) 7.703 9.468 ( -24.307 -24.307 0.000) 34.375 9.688 ( -10.430 -10.430 0.000) 14.751 10.136 ( -25.023 -25.023 0.000) 35.388 11.111 ( -20.565 -20.565 0.000) 29.083 11.137 ( -16.647 -16.647 0.000) 23.543 13.242 ( 2.856 2.856 0.000) 4.038 15.449 ( 6.312 6.312 0.000) 8.927 16.279 ( 4.782 4.782 -0.000) 6.762 16.404 ( 3.937 3.937 0.000) 5.568 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 2.500 13.459 0.000) 13.689 3.050 ( 4.994 12.323 0.000) 13.297 3.057 ( 3.919 6.156 -0.000) 7.298 3.130 ( -0.339 6.864 -0.000) 6.872 3.361 ( 11.176 5.318 0.000) 12.377 3.396 ( 3.250 5.401 -0.000) 6.304 3.554 ( -1.334 -0.154 0.000) 1.343 3.567 ( -4.335 3.838 -0.000) 5.790 3.945 ( 2.613 13.486 0.000) 13.737 4.506 ( -2.410 -14.305 0.000) 14.507 5.620 ( 1.736 11.523 0.000) 11.653 5.722 ( 4.173 3.724 0.000) 5.593 7.208 ( 2.835 -21.529 0.000) 21.715 7.439 ( -8.399 -19.427 0.000) 21.165 8.341 ( 18.855 -4.654 0.000) 19.421 8.995 ( -22.288 -15.322 0.000) 27.046 9.321 ( -15.998 4.911 0.000) 16.735 9.952 ( -0.996 -34.770 0.000) 34.784 10.743 ( -10.738 -17.183 0.000) 20.262 10.959 ( -4.737 -28.798 0.000) 29.185 13.277 ( 0.804 3.196 0.000) 3.296 15.533 ( 2.197 6.935 0.000) 7.274 16.339 ( 1.448 4.162 -0.000) 4.407 16.448 ( 0.955 4.706 0.000) 4.802 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.32e-04 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 4.066 4.066 0.000) 5.751 3.149 ( 3.576 3.576 0.000) 5.057 3.217 ( 5.030 5.030 -0.000) 7.114 3.245 ( 2.414 2.414 -0.000) 3.413 3.472 ( 2.305 2.305 0.000) 3.260 3.510 ( 8.553 8.553 -0.000) 12.095 3.543 ( -0.800 -0.800 0.000) 1.131 3.603 ( -0.620 -0.620 0.000) 0.876 4.133 ( 4.584 4.584 0.000) 6.483 4.267 ( -7.698 -7.698 0.000) 10.887 5.773 ( 2.878 2.878 0.000) 4.070 5.776 ( 2.568 2.568 0.000) 3.632 6.966 ( -4.600 -4.600 0.000) 6.505 7.156 ( -8.073 -8.073 0.000) 11.417 8.399 ( 6.896 6.896 0.000) 9.752 8.763 ( -8.359 -8.359 0.000) 11.822 9.385 ( -4.272 -4.272 0.000) 6.041 9.434 ( -9.330 -9.330 0.000) 13.195 10.481 ( -9.271 -9.271 0.000) 13.111 10.515 ( -11.881 -11.881 0.000) 16.803 13.316 ( 0.905 0.905 0.000) 1.280 15.626 ( 2.378 2.378 0.000) 3.363 16.391 ( 1.214 1.214 -0.000) 1.718 16.504 ( 1.239 1.239 0.000) 1.752 =================== 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 3/24336 10.0 781.371 781.371 352.863 0.000 0.000 0.000 3/24336 20.0 358.353 358.353 72.128 -0.000 0.000 0.000 3/24336 30.0 192.528 192.528 20.594 -0.000 0.000 0.000 3/24336 40.0 129.671 129.671 11.204 -0.000 0.000 0.000 3/24336 50.0 96.633 96.633 7.862 -0.000 0.000 0.000 3/24336 60.0 76.240 76.240 6.138 -0.000 0.000 0.000 3/24336 70.0 62.309 62.309 5.051 -0.000 0.000 0.000 3/24336 80.0 52.189 52.189 4.287 -0.000 0.000 0.000 3/24336 90.0 44.561 44.561 3.716 -0.000 0.000 0.000 3/24336 100.0 38.666 38.666 3.274 -0.000 0.000 0.000 3/24336 110.0 34.022 34.022 2.923 -0.000 0.000 0.000 3/24336 120.0 30.301 30.301 2.638 -0.000 0.000 0.000 3/24336 130.0 27.275 27.275 2.403 -0.000 0.000 0.000 3/24336 140.0 24.778 24.778 2.207 -0.000 0.000 0.000 3/24336 150.0 22.691 22.691 2.041 -0.000 0.000 0.000 3/24336 160.0 20.925 20.925 1.899 -0.000 0.000 0.000 3/24336 170.0 19.415 19.415 1.776 -0.000 0.000 0.000 3/24336 180.0 18.110 18.110 1.669 -0.000 0.000 0.000 3/24336 190.0 16.972 16.972 1.574 -0.000 0.000 0.000 3/24336 200.0 15.971 15.971 1.491 -0.000 0.000 0.000 3/24336 210.0 15.085 15.085 1.416 -0.000 0.000 0.000 3/24336 220.0 14.294 14.294 1.348 -0.000 0.000 0.000 3/24336 230.0 13.585 13.585 1.287 -0.000 0.000 0.000 3/24336 240.0 12.945 12.945 1.232 -0.000 0.000 0.000 3/24336 250.0 12.364 12.364 1.181 -0.000 0.000 0.000 3/24336 260.0 11.835 11.835 1.134 -0.000 0.000 0.000 3/24336 270.0 11.351 11.351 1.091 -0.000 0.000 0.000 3/24336 280.0 10.906 10.906 1.052 -0.000 0.000 0.000 3/24336 290.0 10.495 10.495 1.015 -0.000 0.000 0.000 3/24336 300.0 10.116 10.116 0.981 -0.000 0.000 0.000 3/24336 310.0 9.763 9.763 0.949 -0.000 0.000 0.000 3/24336 320.0 9.435 9.435 0.919 -0.000 0.000 0.000 3/24336 330.0 9.129 9.129 0.891 -0.000 0.000 0.000 3/24336 340.0 8.843 8.843 0.865 -0.000 0.000 0.000 3/24336 350.0 8.575 8.575 0.840 -0.000 0.000 0.000 3/24336 360.0 8.323 8.323 0.817 -0.000 0.000 0.000 3/24336 370.0 8.085 8.085 0.795 -0.000 0.000 0.000 3/24336 380.0 7.862 7.862 0.774 -0.000 0.000 0.000 3/24336 390.0 7.650 7.650 0.754 -0.000 0.000 0.000 3/24336 400.0 7.450 7.450 0.735 -0.000 0.000 0.000 3/24336 410.0 7.260 7.260 0.718 -0.000 0.000 0.000 3/24336 420.0 7.080 7.080 0.701 -0.000 0.000 0.000 3/24336 430.0 6.909 6.909 0.684 -0.000 0.000 0.000 3/24336 440.0 6.746 6.746 0.669 -0.000 0.000 0.000 3/24336 450.0 6.591 6.591 0.654 -0.000 0.000 0.000 3/24336 460.0 6.442 6.442 0.640 -0.000 0.000 0.000 3/24336 470.0 6.301 6.301 0.627 -0.000 0.000 0.000 3/24336 480.0 6.166 6.166 0.614 -0.000 0.000 0.000 3/24336 490.0 6.036 6.036 0.601 -0.000 0.000 0.000 3/24336 500.0 5.912 5.912 0.589 -0.000 0.000 0.000 3/24336 510.0 5.793 5.793 0.578 -0.000 0.000 0.000 3/24336 520.0 5.679 5.679 0.567 -0.000 0.000 0.000 3/24336 530.0 5.569 5.569 0.556 -0.000 0.000 0.000 3/24336 540.0 5.463 5.463 0.546 -0.000 0.000 0.000 3/24336 550.0 5.362 5.362 0.536 -0.000 0.000 0.000 3/24336 560.0 5.264 5.264 0.527 -0.000 0.000 0.000 3/24336 570.0 5.169 5.169 0.518 -0.000 0.000 0.000 3/24336 580.0 5.079 5.079 0.509 -0.000 0.000 0.000 3/24336 590.0 4.991 4.991 0.500 -0.000 0.000 0.000 3/24336 600.0 4.906 4.906 0.492 -0.000 0.000 0.000 3/24336 610.0 4.824 4.824 0.484 -0.000 0.000 0.000 3/24336 620.0 4.745 4.745 0.476 -0.000 0.000 0.000 3/24336 630.0 4.669 4.669 0.469 -0.000 0.000 0.000 3/24336 640.0 4.594 4.594 0.461 -0.000 0.000 0.000 3/24336 650.0 4.523 4.523 0.454 -0.000 0.000 0.000 3/24336 660.0 4.453 4.453 0.448 -0.000 0.000 0.000 3/24336 670.0 4.386 4.386 0.441 -0.000 0.000 0.000 3/24336 680.0 4.320 4.320 0.435 -0.000 0.000 0.000 3/24336 690.0 4.257 4.257 0.428 -0.000 0.000 0.000 3/24336 700.0 4.195 4.195 0.422 -0.000 0.000 0.000 3/24336 710.0 4.136 4.136 0.416 -0.000 0.000 0.000 3/24336 720.0 4.077 4.077 0.411 -0.000 0.000 0.000 3/24336 730.0 4.021 4.021 0.405 -0.000 0.000 0.000 3/24336 740.0 3.966 3.966 0.400 -0.000 0.000 0.000 3/24336 750.0 3.913 3.913 0.394 -0.000 0.000 0.000 3/24336 760.0 3.861 3.861 0.389 -0.000 0.000 0.000 3/24336 770.0 3.810 3.810 0.384 -0.000 0.000 0.000 3/24336 780.0 3.761 3.761 0.379 -0.000 0.000 0.000 3/24336 790.0 3.713 3.713 0.375 -0.000 0.000 0.000 3/24336 800.0 3.666 3.666 0.370 -0.000 0.000 0.000 3/24336 810.0 3.620 3.620 0.365 -0.000 0.000 0.000 3/24336 820.0 3.576 3.576 0.361 -0.000 0.000 0.000 3/24336 830.0 3.532 3.532 0.357 -0.000 0.000 0.000 3/24336 840.0 3.490 3.490 0.352 -0.000 0.000 0.000 3/24336 850.0 3.448 3.448 0.348 -0.000 0.000 0.000 3/24336 860.0 3.408 3.408 0.344 -0.000 0.000 0.000 3/24336 870.0 3.369 3.369 0.340 -0.000 0.000 0.000 3/24336 880.0 3.330 3.330 0.337 -0.000 0.000 0.000 3/24336 890.0 3.292 3.292 0.333 -0.000 0.000 0.000 3/24336 900.0 3.256 3.256 0.329 -0.000 0.000 0.000 3/24336 910.0 3.220 3.220 0.326 -0.000 0.000 0.000 3/24336 920.0 3.184 3.184 0.322 -0.000 0.000 0.000 3/24336 930.0 3.150 3.150 0.319 -0.000 0.000 0.000 3/24336 940.0 3.116 3.116 0.315 -0.000 0.000 0.000 3/24336 950.0 3.083 3.083 0.312 -0.000 0.000 0.000 3/24336 960.0 3.051 3.051 0.309 -0.000 0.000 0.000 3/24336 970.0 3.019 3.019 0.306 -0.000 0.000 0.000 3/24336 980.0 2.988 2.988 0.302 -0.000 0.000 0.000 3/24336 990.0 2.958 2.958 0.299 -0.000 0.000 0.000 3/24336 1000.0 2.928 2.928 0.296 -0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:43:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|