----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:44:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.821355980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.821355980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.798654190000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84830680839433 15.999 2 O 0.00000000000000 0.50000000000000 0.84830680839433 15.999 3 O 0.50000000000000 0.00000000000000 0.15169319160567 15.999 4 O 0.00000000000000 0.50000000000000 0.15169319160567 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.28104342942985 208.980 6 Bi 0.50000000000000 0.50000000000000 0.71895657057016 208.980 *7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.821355980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.821355980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.798654190000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84830680839433 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.84830680839433 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.15169319160567 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.15169319160567 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.28104342942985 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.71895657057016 208.980 > 6 *7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.464067940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.464067940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597308380000001 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.42415340419717 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42415340419717 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42415340419717 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42415340419717 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42415340419717 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42415340419717 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42415340419717 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42415340419717 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42415340419717 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92415340419717 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92415340419717 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92415340419717 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92415340419717 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92415340419717 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92415340419717 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92415340419717 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92415340419717 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92415340419717 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42415340419717 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.42415340419717 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.42415340419717 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.42415340419717 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.42415340419717 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.42415340419717 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.42415340419717 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.42415340419717 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.42415340419717 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.92415340419717 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.92415340419717 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.92415340419717 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.92415340419717 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.92415340419717 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.92415340419717 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.92415340419717 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.92415340419717 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.92415340419717 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.07584659580283 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.07584659580283 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.07584659580283 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.07584659580283 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.07584659580283 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.07584659580283 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.07584659580283 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.07584659580283 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.07584659580283 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.57584659580283 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.57584659580283 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.57584659580283 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.57584659580283 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.57584659580283 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.57584659580283 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.57584659580283 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.57584659580283 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.57584659580283 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.07584659580283 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.07584659580283 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.07584659580283 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.07584659580283 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.07584659580283 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.07584659580283 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.07584659580283 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.07584659580283 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.07584659580283 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.57584659580283 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.57584659580283 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.57584659580283 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.57584659580283 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.57584659580283 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.57584659580283 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.57584659580283 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.57584659580283 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.57584659580283 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.14052171471492 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.14052171471492 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.14052171471492 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.14052171471492 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.14052171471492 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.14052171471492 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.14052171471492 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.14052171471492 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.14052171471492 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.64052171471492 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.64052171471492 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.64052171471492 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.64052171471492 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.64052171471492 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.64052171471492 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.64052171471492 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.64052171471492 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.64052171471492 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.35947828528508 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.35947828528508 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.35947828528508 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.35947828528508 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.35947828528508 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.35947828528508 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.35947828528508 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.35947828528508 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.35947828528508 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.85947828528508 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.85947828528508 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.85947828528508 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.85947828528508 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.85947828528508 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.85947828528508 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.85947828528508 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.85947828528508 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.85947828528508 208.980 > 6 *109 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 7 110 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 7 111 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 7 112 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 7 113 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 7 114 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 7 115 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 7 116 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 7 117 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 7 118 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 7 119 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 7 120 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 7 121 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 7 122 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 7 123 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 7 124 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 7 125 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 7 126 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 7 *127 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 ---------------------------- 5.9844459 0.0000000 0.0000000 0.0000000 5.9844459 0.0000000 0.0000000 0.0000000 5.6186936 -------------------------- Born effective charges -------------------------- 1 O -2.1186964 0.0000000 0.0000000 0.0000000 -3.7004655 0.0000000 0.0000000 0.0000000 -2.1555938 2 O -3.7004655 0.0000000 0.0000000 0.0000000 -2.1186964 0.0000000 0.0000000 0.0000000 -2.1555938 3 O -2.1186964 0.0000000 0.0000000 0.0000000 -3.7004655 0.0000000 0.0000000 0.0000000 -2.1555938 4 O -3.7004655 0.0000000 0.0000000 0.0000000 -2.1186964 0.0000000 0.0000000 0.0000000 -2.1555938 5 Bi 4.9611374 0.0000000 0.0000000 0.0000000 4.9611374 0.0000000 0.0000000 0.0000000 2.5789006 6 Bi 4.9611374 0.0000000 0.0000000 0.0000000 4.9611374 0.0000000 0.0000000 0.0000000 2.5789006 7 Tm 3.6772110 0.0000000 0.0000000 0.0000000 3.6772110 0.0000000 0.0000000 0.0000000 5.2441701 8 Cl -1.9611621 0.0000000 0.0000000 0.0000000 -1.9611621 0.0000000 0.0000000 0.0000000 -1.7795960 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.356 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.364 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 10:44:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:44:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.821355980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.821355980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.798654190000001 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84830680839433 15.999 2 O 0.00000000000000 0.50000000000000 0.84830680839433 15.999 3 O 0.50000000000000 0.00000000000000 0.15169319160567 15.999 4 O 0.00000000000000 0.50000000000000 0.15169319160567 15.999 5 Bi 0.50000000000000 0.50000000000000 0.28104342942985 208.980 6 Bi 0.50000000000000 0.50000000000000 0.71895657057016 208.980 7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.464067940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.464067940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597308380000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42415340419717 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42415340419717 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42415340419717 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42415340419717 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42415340419717 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42415340419717 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42415340419717 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42415340419717 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42415340419717 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92415340419717 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92415340419717 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92415340419717 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92415340419717 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92415340419717 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92415340419717 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92415340419717 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92415340419717 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92415340419717 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42415340419717 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42415340419717 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42415340419717 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42415340419717 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42415340419717 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42415340419717 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42415340419717 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42415340419717 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42415340419717 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92415340419717 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92415340419717 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92415340419717 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92415340419717 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92415340419717 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92415340419717 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92415340419717 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92415340419717 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92415340419717 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.07584659580283 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07584659580283 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07584659580283 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07584659580283 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07584659580283 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07584659580283 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07584659580283 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07584659580283 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07584659580283 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57584659580283 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57584659580283 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57584659580283 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57584659580283 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57584659580283 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57584659580283 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57584659580283 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57584659580283 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57584659580283 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07584659580283 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07584659580283 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07584659580283 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07584659580283 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07584659580283 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07584659580283 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07584659580283 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07584659580283 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07584659580283 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57584659580283 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57584659580283 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57584659580283 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57584659580283 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57584659580283 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57584659580283 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57584659580283 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57584659580283 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57584659580283 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.14052171471492 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.14052171471492 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.14052171471492 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.14052171471492 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.14052171471492 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.14052171471492 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.14052171471492 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.14052171471492 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.14052171471492 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.64052171471492 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.64052171471492 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.64052171471492 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.64052171471492 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.64052171471492 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.64052171471492 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.64052171471492 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.64052171471492 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.64052171471492 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35947828528508 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35947828528508 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35947828528508 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35947828528508 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35947828528508 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35947828528508 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35947828528508 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35947828528508 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35947828528508 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85947828528508 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85947828528508 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85947828528508 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85947828528508 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85947828528508 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85947828528508 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85947828528508 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85947828528508 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85947828528508 208.980 > 91 109 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 109 110 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 109 111 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 109 112 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 109 113 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 109 114 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 109 115 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 109 116 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 109 117 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 109 118 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 109 119 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 109 120 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 109 121 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 109 122 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 109 123 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 109 124 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 109 125 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 109 126 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 109 127 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 ---------------------------- 5.9844459 0.0000000 0.0000000 0.0000000 5.9844459 0.0000000 0.0000000 0.0000000 5.6186936 -------------------------- Born effective charges -------------------------- 1 O -2.1186964 0.0000000 0.0000000 0.0000000 -3.7004655 0.0000000 0.0000000 0.0000000 -2.1555938 2 O -3.7004655 0.0000000 0.0000000 0.0000000 -2.1186964 0.0000000 0.0000000 0.0000000 -2.1555938 3 O -2.1186964 0.0000000 0.0000000 0.0000000 -3.7004655 0.0000000 0.0000000 0.0000000 -2.1555938 4 O -3.7004655 0.0000000 0.0000000 0.0000000 -2.1186964 0.0000000 0.0000000 0.0000000 -2.1555938 5 Bi 4.9611374 0.0000000 0.0000000 0.0000000 4.9611374 0.0000000 0.0000000 0.0000000 2.5789006 6 Bi 4.9611374 0.0000000 0.0000000 0.0000000 4.9611374 0.0000000 0.0000000 0.0000000 2.5789006 7 Tm 3.6772110 0.0000000 0.0000000 0.0000000 3.6772110 0.0000000 0.0000000 0.0000000 5.2441701 8 Cl -1.9611621 0.0000000 0.0000000 0.0000000 -1.9611621 0.0000000 0.0000000 0.0000000 -1.7795960 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 10:44:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:44:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.821355980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.821355980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.798654190000001 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84830680839433 15.999 2 O 0.00000000000000 0.50000000000000 0.84830680839433 15.999 3 O 0.50000000000000 0.00000000000000 0.15169319160567 15.999 4 O 0.00000000000000 0.50000000000000 0.15169319160567 15.999 5 Bi 0.50000000000000 0.50000000000000 0.28104342942985 208.980 6 Bi 0.50000000000000 0.50000000000000 0.71895657057016 208.980 7 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.464067940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.464067940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597308380000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42415340419717 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42415340419717 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42415340419717 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42415340419717 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42415340419717 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42415340419717 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42415340419717 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42415340419717 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42415340419717 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92415340419717 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92415340419717 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92415340419717 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92415340419717 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92415340419717 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92415340419717 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92415340419717 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92415340419717 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92415340419717 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42415340419717 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42415340419717 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42415340419717 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42415340419717 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42415340419717 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42415340419717 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42415340419717 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42415340419717 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42415340419717 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92415340419717 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92415340419717 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92415340419717 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92415340419717 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92415340419717 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92415340419717 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92415340419717 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92415340419717 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92415340419717 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.07584659580283 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07584659580283 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07584659580283 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07584659580283 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07584659580283 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07584659580283 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07584659580283 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07584659580283 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07584659580283 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57584659580283 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57584659580283 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57584659580283 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57584659580283 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57584659580283 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57584659580283 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57584659580283 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57584659580283 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57584659580283 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.07584659580283 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.07584659580283 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.07584659580283 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.07584659580283 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.07584659580283 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.07584659580283 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.07584659580283 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.07584659580283 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.07584659580283 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.57584659580283 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.57584659580283 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.57584659580283 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.57584659580283 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.57584659580283 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.57584659580283 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.57584659580283 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.57584659580283 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.57584659580283 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.14052171471492 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.14052171471492 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.14052171471492 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.14052171471492 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.14052171471492 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.14052171471492 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.14052171471492 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.14052171471492 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.14052171471492 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.64052171471492 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.64052171471492 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.64052171471492 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.64052171471492 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.64052171471492 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.64052171471492 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.64052171471492 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.64052171471492 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.64052171471492 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35947828528508 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35947828528508 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35947828528508 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35947828528508 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35947828528508 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35947828528508 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35947828528508 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35947828528508 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35947828528508 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85947828528508 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85947828528508 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85947828528508 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85947828528508 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85947828528508 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85947828528508 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85947828528508 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85947828528508 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85947828528508 208.980 > 91 109 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 109 110 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 109 111 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 109 112 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 109 113 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 109 114 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 109 115 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 109 116 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 109 117 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 109 118 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 109 119 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 109 120 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 109 121 Tm 0.00000000000000 0.33333333333333 0.50000000000000 168.934 > 109 122 Tm 0.33333333333333 0.33333333333333 0.50000000000000 168.934 > 109 123 Tm 0.66666666666667 0.33333333333333 0.50000000000000 168.934 > 109 124 Tm 0.00000000000000 0.66666666666667 0.50000000000000 168.934 > 109 125 Tm 0.33333333333333 0.66666666666667 0.50000000000000 168.934 > 109 126 Tm 0.66666666666667 0.66666666666667 0.50000000000000 168.934 > 109 127 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 ---------------------------- 5.9844459 0.0000000 0.0000000 0.0000000 5.9844459 0.0000000 0.0000000 0.0000000 5.6186936 -------------------------- Born effective charges -------------------------- 1 O -2.1186964 0.0000000 0.0000000 0.0000000 -3.7004655 0.0000000 0.0000000 0.0000000 -2.1555938 2 O -3.7004655 0.0000000 0.0000000 0.0000000 -2.1186964 0.0000000 0.0000000 0.0000000 -2.1555938 3 O -2.1186964 0.0000000 0.0000000 0.0000000 -3.7004655 0.0000000 0.0000000 0.0000000 -2.1555938 4 O -3.7004655 0.0000000 0.0000000 0.0000000 -2.1186964 0.0000000 0.0000000 0.0000000 -2.1555938 5 Bi 4.9611374 0.0000000 0.0000000 0.0000000 4.9611374 0.0000000 0.0000000 0.0000000 2.5789006 6 Bi 4.9611374 0.0000000 0.0000000 0.0000000 4.9611374 0.0000000 0.0000000 0.0000000 2.5789006 7 Tm 3.6772110 0.0000000 0.0000000 0.0000000 3.6772110 0.0000000 0.0000000 0.0000000 5.2441701 8 Cl -1.9611621 0.0000000 0.0000000 0.0000000 -1.9611621 0.0000000 0.0000000 0.0000000 -1.7795960 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: -0.00000000 (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: 0.82, 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 0.00e+00 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 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 5.853 ( 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 9.082 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 13.426 ( 0.000 0.000 0.000) 0.000 14.365 ( 0.000 0.000 0.000) 0.000 14.365 ( 0.000 0.000 0.000) 0.000 14.504 ( 0.000 0.000 0.000) 0.000 14.504 ( 0.000 0.000 0.000) 0.000 16.610 ( 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 16.862 0.000 0.000) 16.862 0.636 ( 30.218 0.000 0.000) 30.218 0.912 ( 44.163 0.000 0.000) 44.163 1.795 ( 3.874 0.000 0.000) 3.874 1.903 ( 13.930 0.000 0.000) 13.930 3.040 ( 1.919 0.000 0.000) 1.919 3.187 ( -0.524 0.000 0.000) 0.524 3.243 ( 4.494 0.000 0.000) 4.494 3.271 ( 0.316 0.000 0.000) 0.316 3.770 ( 2.439 0.000 0.000) 2.439 3.883 ( 4.364 0.000 0.000) 4.364 5.713 ( -12.841 0.000 0.000) 12.841 8.745 ( 12.690 0.000 0.000) 12.690 9.215 ( 13.027 0.000 0.000) 13.027 9.249 ( 13.537 0.000 0.000) 13.537 9.631 ( -0.530 0.000 0.000) 0.530 12.304 ( 3.825 0.000 0.000) 3.825 12.704 ( -5.892 0.000 0.000) 5.892 13.414 ( -0.984 0.000 0.000) 0.984 14.323 ( -4.118 0.000 0.000) 4.118 14.429 ( 6.097 0.000 0.000) 6.097 14.480 ( -2.445 0.000 0.000) 2.445 16.504 ( -9.470 0.000 0.000) 9.470 16.859 ( -1.524 0.000 0.000) 1.524 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 19.807 0.000 0.000) 19.807 1.195 ( 24.982 0.000 0.000) 24.982 1.751 ( 38.364 0.000 0.000) 38.364 1.894 ( 5.532 0.000 0.000) 5.532 2.263 ( 20.467 0.000 0.000) 20.467 3.085 ( 1.914 0.000 0.000) 1.914 3.181 ( 0.435 0.000 0.000) 0.435 3.281 ( 0.613 0.000 0.000) 0.613 3.337 ( 4.475 0.000 0.000) 4.475 3.833 ( 3.562 0.000 0.000) 3.562 4.039 ( 11.257 0.000 0.000) 11.257 5.396 ( -17.176 0.000 0.000) 17.176 9.108 ( 22.700 0.000 0.000) 22.700 9.337 ( -7.442 0.000 0.000) 7.442 9.590 ( 23.672 0.000 0.000) 23.672 9.828 ( 20.630 0.000 0.000) 20.630 12.403 ( 5.498 0.000 0.000) 5.498 12.554 ( -8.437 0.000 0.000) 8.437 13.399 ( -0.112 0.000 0.000) 0.112 14.199 ( -8.241 0.000 0.000) 8.241 14.407 ( -4.759 0.000 0.000) 4.759 14.592 ( 9.569 0.000 0.000) 9.569 16.264 ( -13.765 0.000 0.000) 13.765 16.782 ( -6.247 0.000 0.000) 6.247 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 20.606 0.000 0.000) 20.606 1.634 ( 18.637 0.000 0.000) 18.637 2.003 ( 5.058 0.000 0.000) 5.058 2.407 ( 25.184 0.000 0.000) 25.184 2.675 ( 19.217 0.000 0.000) 19.217 3.089 ( -1.319 0.000 0.000) 1.319 3.228 ( 3.898 0.000 0.000) 3.898 3.291 ( 0.153 0.000 0.000) 0.153 3.446 ( 7.690 0.000 0.000) 7.690 3.908 ( 3.871 0.000 0.000) 3.871 4.316 ( 15.324 0.000 0.000) 15.324 5.073 ( -13.726 0.000 0.000) 13.726 9.082 ( -16.416 0.000 0.000) 16.416 9.627 ( 27.912 0.000 0.000) 27.912 10.142 ( 30.378 0.000 0.000) 30.378 10.274 ( 21.597 0.000 0.000) 21.597 12.381 ( -8.522 0.000 0.000) 8.522 12.502 ( 3.856 0.000 0.000) 3.856 13.430 ( 3.662 0.000 0.000) 3.662 13.992 ( -12.351 0.000 0.000) 12.351 14.290 ( -6.717 0.000 0.000) 6.717 14.796 ( 10.288 0.000 0.000) 10.288 15.964 ( -15.788 0.000 0.000) 15.788 16.616 ( -9.759 0.000 0.000) 9.759 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 20.185 0.000 0.000) 20.185 1.949 ( 12.716 0.000 0.000) 12.716 2.091 ( 3.633 0.000 0.000) 3.633 2.725 ( 7.286 0.000 0.000) 7.286 2.982 ( 9.922 0.000 0.000) 9.922 3.051 ( -2.183 0.000 0.000) 2.183 3.283 ( -0.614 0.000 0.000) 0.614 3.314 ( 4.245 0.000 0.000) 4.245 3.660 ( 11.235 0.000 0.000) 11.235 4.014 ( 8.034 0.000 0.000) 8.034 4.620 ( 14.147 0.000 0.000) 14.147 4.884 ( -4.455 0.000 0.000) 4.455 8.715 ( -19.054 0.000 0.000) 19.054 10.192 ( 27.262 0.000 0.000) 27.262 10.663 ( 16.655 0.000 0.000) 16.655 10.784 ( 32.694 0.000 0.000) 32.694 12.217 ( -7.713 0.000 0.000) 7.713 12.549 ( 0.929 0.000 0.000) 0.929 13.551 ( 8.094 0.000 0.000) 8.094 13.703 ( -16.285 0.000 0.000) 16.285 14.142 ( -7.813 0.000 0.000) 7.813 14.991 ( 8.724 0.000 0.000) 8.724 15.640 ( -16.122 0.000 0.000) 16.122 16.409 ( -10.349 0.000 0.000) 10.349 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 17.353 0.000 0.000) 17.353 2.149 ( 2.083 0.000 0.000) 2.083 2.151 ( 7.528 0.000 0.000) 7.528 2.783 ( 0.213 0.000 0.000) 0.213 3.008 ( -1.945 0.000 0.000) 1.945 3.044 ( -2.611 0.000 0.000) 2.611 3.292 ( 1.222 0.000 0.000) 1.222 3.389 ( 3.063 0.000 0.000) 3.063 3.798 ( 2.942 0.000 0.000) 2.942 4.248 ( 13.057 0.000 0.000) 13.057 4.862 ( 9.513 0.000 0.000) 9.513 4.881 ( 2.954 0.000 0.000) 2.954 8.356 ( -15.543 0.000 0.000) 15.543 10.683 ( 20.451 0.000 0.000) 20.451 10.939 ( 10.663 0.000 0.000) 10.663 11.428 ( 30.427 0.000 0.000) 30.427 12.077 ( -5.952 0.000 0.000) 5.952 12.551 ( -0.384 0.000 0.000) 0.384 13.343 ( -19.110 0.000 0.000) 19.110 13.733 ( 9.207 0.000 0.000) 9.207 13.989 ( -6.975 0.000 0.000) 6.975 15.137 ( 5.643 0.000 0.000) 5.643 15.334 ( -13.643 0.000 0.000) 13.643 16.220 ( -7.876 0.000 0.000) 7.876 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 7.965 0.000 0.000) 7.965 2.176 ( 0.669 0.000 0.000) 0.669 2.253 ( 2.546 0.000 0.000) 2.546 2.775 ( -0.423 0.000 0.000) 0.423 2.967 ( -3.107 0.000 0.000) 3.107 2.979 ( -0.811 0.000 0.000) 0.811 3.306 ( 0.130 0.000 0.000) 0.130 3.432 ( 1.106 0.000 0.000) 1.106 3.825 ( 0.401 0.000 0.000) 0.401 4.448 ( 5.525 0.000 0.000) 5.525 4.945 ( 2.217 0.000 0.000) 2.217 4.993 ( 3.281 0.000 0.000) 3.281 8.130 ( -6.062 0.000 0.000) 6.062 10.976 ( 7.772 0.000 0.000) 7.772 11.086 ( 3.811 0.000 0.000) 3.811 11.948 ( 17.981 0.000 0.000) 17.981 11.989 ( -2.403 0.000 0.000) 2.403 12.544 ( -0.261 0.000 0.000) 0.261 12.980 ( -13.960 0.000 0.000) 13.960 13.883 ( 4.527 0.000 0.000) 4.527 13.883 ( -2.973 0.000 0.000) 2.973 15.126 ( -5.960 0.000 0.000) 5.960 15.214 ( 1.924 0.000 0.000) 1.924 16.108 ( -2.961 0.000 0.000) 2.961 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 12.439 12.439 0.000) 17.591 0.563 ( 13.461 13.461 0.000) 19.037 1.433 ( 32.898 32.898 0.000) 46.524 1.893 ( 6.618 6.618 0.000) 9.359 1.982 ( 9.946 9.946 0.000) 14.066 3.078 ( 2.846 2.846 0.000) 4.025 3.137 ( -2.447 -2.447 0.000) 3.460 3.275 ( 0.322 0.322 0.000) 0.456 3.343 ( 7.263 7.263 0.000) 10.271 3.821 ( 3.351 3.351 0.000) 4.738 3.910 ( 3.117 3.117 0.000) 4.409 5.608 ( -9.991 -9.991 0.000) 14.129 8.607 ( -0.488 -0.488 0.000) 0.690 8.981 ( -5.107 -5.107 0.000) 7.222 9.590 ( -3.212 -3.212 0.000) 4.543 9.715 ( 26.140 26.140 0.000) 36.968 12.448 ( 8.762 8.762 0.000) 12.392 12.655 ( -4.533 -4.533 0.000) 6.410 13.372 ( -3.075 -3.075 0.000) 4.349 14.196 ( -8.402 -8.402 0.000) 11.882 14.344 ( -7.831 -7.831 0.000) 11.075 14.575 ( 9.988 9.988 0.000) 14.125 16.426 ( -7.706 -7.706 0.000) 10.897 16.991 ( 4.932 4.932 0.000) 6.975 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 18.102 8.004 0.000) 19.792 1.027 ( 26.473 -6.756 0.000) 27.321 2.010 ( 5.696 10.578 0.000) 12.014 2.081 ( 30.224 23.889 0.000) 38.525 2.296 ( 18.991 3.438 0.000) 19.300 3.084 ( -1.745 -2.254 0.000) 2.850 3.159 ( 4.130 1.991 0.000) 4.585 3.284 ( 0.632 0.336 0.000) 0.716 3.481 ( 5.504 11.641 0.000) 12.877 3.888 ( 3.439 4.274 0.000) 5.485 4.038 ( 10.136 0.403 0.000) 10.144 5.344 ( -15.118 -5.211 0.000) 15.991 8.812 ( 18.608 -20.556 0.000) 27.727 9.009 ( 6.100 -21.984 0.000) 22.814 9.480 ( -6.270 -3.882 0.000) 7.374 10.258 ( 26.277 24.784 0.000) 36.121 12.544 ( -5.938 -0.561 0.000) 5.965 12.599 ( 6.207 15.540 0.000) 16.734 13.319 ( -1.645 -7.755 0.000) 7.927 14.005 ( -10.726 -14.474 0.000) 18.015 14.200 ( -7.068 -15.337 0.000) 16.887 14.796 ( 11.707 15.316 0.000) 19.278 16.215 ( -12.653 -5.392 0.000) 13.754 16.994 ( -3.719 15.114 0.000) 15.565 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 19.806 5.733 0.000) 20.619 1.525 ( 22.049 -6.960 0.000) 23.121 2.123 ( 5.399 11.135 0.000) 12.375 2.598 ( 19.426 14.935 0.000) 24.504 2.685 ( 18.331 0.959 0.000) 18.356 3.062 ( -0.166 -2.291 0.000) 2.297 3.251 ( 4.741 3.319 0.000) 5.787 3.296 ( 0.352 0.529 0.000) 0.636 3.576 ( 5.174 11.016 0.000) 12.170 3.962 ( 4.228 5.164 0.000) 6.675 4.304 ( 15.222 -0.973 0.000) 15.253 5.048 ( -13.070 -2.537 0.000) 13.314 9.025 ( -9.562 -8.194 0.000) 12.592 9.281 ( 26.550 -28.827 0.000) 39.191 9.502 ( 12.682 -31.439 0.000) 33.900 10.744 ( 21.818 17.040 0.000) 27.684 12.432 ( -4.954 5.878 0.000) 7.687 12.682 ( 1.655 14.112 0.000) 14.209 13.329 ( 2.910 -9.983 0.000) 10.399 13.758 ( -13.927 -18.915 0.000) 23.489 14.048 ( -7.987 -18.610 0.000) 20.251 15.035 ( 11.700 19.138 0.000) 22.431 15.935 ( -14.796 -3.313 0.000) 15.162 16.871 ( -7.871 20.284 0.000) 21.758 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 19.809 4.639 0.000) 20.345 1.900 ( 15.125 -3.195 0.000) 15.458 2.222 ( 4.335 12.080 0.000) 12.835 2.825 ( 4.605 7.106 0.000) 8.468 2.979 ( 9.534 -0.262 0.000) 9.537 3.072 ( 0.211 2.755 0.000) 2.763 3.296 ( -0.159 1.226 0.000) 1.237 3.341 ( 4.068 3.429 0.000) 5.320 3.715 ( 7.392 4.754 0.000) 8.789 4.086 ( 9.037 7.051 0.000) 11.463 4.609 ( 14.269 -0.931 0.000) 14.299 4.862 ( -4.647 -2.145 0.000) 5.118 8.720 ( -17.803 0.215 0.000) 17.804 9.834 ( 27.340 -31.509 0.000) 41.717 9.873 ( 20.951 -46.919 0.000) 51.384 11.135 ( 17.049 3.666 0.000) 17.439 12.349 ( -3.125 13.862 0.000) 14.210 12.676 ( -1.498 7.844 0.000) 7.986 13.400 ( 2.064 -15.360 0.000) 15.498 13.445 ( -16.984 -21.415 0.000) 27.333 13.904 ( -4.826 -15.940 0.000) 16.654 15.254 ( 9.705 21.702 0.000) 23.773 15.634 ( -14.728 -0.797 0.000) 14.750 16.700 ( -8.650 23.623 0.000) 25.157 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 17.322 4.310 0.000) 17.850 2.136 ( 8.481 -0.503 0.000) 8.496 2.295 ( 2.871 13.466 0.000) 13.769 2.871 ( 1.298 6.156 0.000) 6.291 3.040 ( -2.466 -0.281 0.000) 2.482 3.047 ( -2.446 4.668 0.000) 5.270 3.307 ( 1.082 1.500 0.000) 1.850 3.411 ( 2.776 2.650 0.000) 3.838 3.815 ( 2.580 1.504 0.000) 2.987 4.317 ( 12.048 6.508 0.000) 13.693 4.854 ( 2.722 -2.691 0.000) 3.828 4.854 ( 9.652 -0.686 0.000) 9.676 8.376 ( -15.102 1.736 0.000) 15.201 10.271 ( 17.323 -47.700 0.000) 50.749 10.339 ( 21.695 -30.720 0.000) 37.609 11.432 ( 12.382 -15.049 0.000) 19.488 12.318 ( 0.583 21.154 0.000) 21.162 12.649 ( -0.722 4.563 0.000) 4.620 13.085 ( -18.426 -20.650 0.000) 27.675 13.338 ( -7.724 -33.504 0.000) 34.383 13.907 ( 4.331 -5.352 0.000) 6.885 15.361 ( -11.844 2.597 0.000) 12.126 15.416 ( 6.235 23.265 0.000) 24.086 16.542 ( -6.554 26.015 0.000) 26.828 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 8.688 4.958 0.000) 10.004 2.247 ( 2.681 0.394 0.000) 2.710 2.331 ( 0.458 14.208 0.000) 14.215 2.897 ( 1.131 9.961 0.000) 10.025 2.963 ( -3.268 -0.372 0.000) 3.289 2.995 ( -2.007 1.978 0.000) 2.818 3.319 ( 0.089 1.295 0.000) 1.298 3.450 ( 1.007 2.138 0.000) 2.363 3.841 ( 0.485 1.452 0.000) 1.531 4.500 ( 5.076 5.026 0.000) 7.143 4.915 ( 2.170 -2.967 0.000) 3.676 4.986 ( 3.351 -0.482 0.000) 3.386 8.156 ( -5.929 2.206 0.000) 6.327 10.523 ( 6.738 -42.771 0.000) 43.298 10.657 ( 8.690 -28.344 0.000) 29.646 11.613 ( 4.903 -31.272 0.000) 31.654 12.395 ( 6.722 23.783 0.000) 24.715 12.652 ( 0.631 6.979 0.000) 7.007 12.737 ( -14.304 -17.366 0.000) 22.498 13.180 ( -5.609 -47.482 0.000) 47.812 13.999 ( 3.179 -3.083 0.000) 4.428 15.185 ( -4.882 5.846 0.000) 7.617 15.500 ( 2.123 24.003 0.000) 24.097 16.449 ( -2.439 27.371 0.000) 27.480 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 14.479 14.479 0.000) 20.477 1.099 ( 13.534 13.534 0.000) 19.140 2.249 ( 10.588 10.588 0.000) 14.974 2.425 ( 10.789 10.789 0.000) 15.258 2.554 ( 21.411 21.411 0.000) 30.280 3.031 ( -1.865 -1.865 0.000) 2.637 3.238 ( 4.798 4.798 0.000) 6.785 3.296 ( 0.768 0.768 0.000) 1.086 3.741 ( 11.893 11.893 0.000) 16.819 3.948 ( 2.350 2.350 0.000) 3.324 4.103 ( 6.673 6.673 0.000) 9.437 5.189 ( -9.931 -9.931 0.000) 14.045 8.561 ( -2.134 -2.134 0.000) 3.018 8.668 ( -10.374 -10.374 0.000) 14.672 9.368 ( -8.118 -8.118 0.000) 11.480 10.668 ( 15.250 15.250 0.000) 21.567 12.557 ( 2.325 2.325 0.000) 3.288 12.906 ( 12.748 12.748 0.000) 18.029 13.111 ( -11.211 -11.211 0.000) 15.855 13.686 ( -17.015 -17.015 0.000) 24.063 13.918 ( -12.122 -12.122 0.000) 17.142 15.125 ( 16.730 16.730 0.000) 23.659 16.056 ( -9.901 -9.901 0.000) 14.002 17.217 ( 5.966 5.966 0.000) 8.437 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 17.714 11.428 0.000) 21.080 1.476 ( 21.335 3.541 0.000) 21.627 2.407 ( 6.336 15.892 0.000) 17.108 2.714 ( 15.536 2.063 0.000) 15.672 2.856 ( 6.171 6.835 0.000) 9.209 3.067 ( 7.018 5.758 0.000) 9.078 3.314 ( 0.998 1.306 0.000) 1.644 3.341 ( 5.361 4.736 0.000) 7.153 3.839 ( -0.206 13.846 0.000) 13.847 4.085 ( 9.363 5.868 0.000) 11.050 4.307 ( 13.534 2.708 0.000) 13.802 4.970 ( -10.760 -5.153 0.000) 11.930 8.606 ( 3.687 -27.601 0.000) 27.847 8.709 ( 15.275 -23.719 0.000) 28.212 9.141 ( -14.024 -9.036 0.000) 16.683 10.880 ( 6.546 -2.089 0.000) 6.871 12.631 ( 4.257 13.029 0.000) 13.707 12.808 ( -13.903 -11.669 0.000) 18.151 13.170 ( 7.890 3.636 0.000) 8.687 13.325 ( -18.570 -23.485 0.000) 29.939 13.711 ( -7.910 -13.820 0.000) 15.923 15.451 ( 15.285 20.950 0.000) 25.934 15.837 ( -11.389 -5.963 0.000) 12.856 17.248 ( -2.000 14.881 0.000) 15.015 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 18.810 9.577 0.000) 21.108 1.883 ( 17.893 2.439 0.000) 18.058 2.527 ( 5.746 16.966 0.000) 17.913 2.900 ( 1.102 0.558 0.000) 1.235 2.976 ( 8.998 0.188 0.000) 8.999 3.197 ( 3.541 8.583 0.000) 9.285 3.333 ( 0.845 2.395 0.000) 2.539 3.446 ( 4.442 5.751 0.000) 7.267 3.834 ( 0.449 6.982 0.000) 6.996 4.279 ( 10.336 11.372 0.000) 15.368 4.601 ( 14.307 0.822 0.000) 14.330 4.801 ( -5.099 -3.849 0.000) 6.389 8.686 ( -6.981 -7.802 0.000) 10.469 8.930 ( 4.241 -41.466 0.000) 41.682 9.112 ( 23.355 -36.345 0.000) 43.202 10.954 ( 0.971 -17.456 0.000) 17.483 12.528 ( -13.525 -26.571 0.000) 29.815 12.663 ( -4.435 8.378 0.000) 9.479 12.990 ( -11.308 -16.938 0.000) 20.366 13.182 ( -7.326 -0.276 0.000) 7.331 13.661 ( 3.353 -9.381 0.000) 9.963 15.616 ( -10.076 -0.475 0.000) 10.087 15.727 ( 11.867 23.569 0.000) 26.388 17.170 ( -5.091 20.499 0.000) 21.121 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 17.308 8.776 0.000) 19.406 2.169 ( 10.298 4.239 0.000) 11.136 2.634 ( 4.669 18.633 0.000) 19.209 2.933 ( 2.160 0.518 0.000) 2.221 3.044 ( -1.825 1.274 0.000) 2.226 3.214 ( -1.062 10.129 0.000) 10.185 3.350 ( 0.744 2.671 0.000) 2.773 3.505 ( 1.721 6.219 0.000) 6.453 3.855 ( 1.287 2.532 0.000) 2.840 4.491 ( 9.921 10.372 0.000) 14.353 4.776 ( 1.903 -4.975 0.000) 5.326 4.849 ( 9.858 0.661 0.000) 9.880 8.397 ( -14.800 -1.264 0.000) 14.854 9.244 ( 19.926 -51.762 0.000) 55.464 9.595 ( 23.136 -40.209 0.000) 46.390 10.911 ( -5.509 -32.567 0.000) 33.030 12.268 ( -12.249 -42.175 0.000) 43.918 12.423 ( -14.395 -22.103 0.000) 26.377 12.925 ( 1.044 14.641 0.000) 14.678 12.968 ( -11.450 -1.318 0.000) 11.526 13.765 ( 5.213 -9.309 0.000) 10.669 15.446 ( -6.583 6.101 0.000) 8.976 15.922 ( 7.318 24.854 0.000) 25.909 17.068 ( -4.520 23.630 0.000) 24.058 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 3.120 5.331 0.000) 6.177 2.345 ( 9.251 8.965 0.000) 12.882 2.701 ( 1.573 20.912 0.000) 20.971 2.963 ( -4.004 1.097 0.000) 4.152 2.975 ( 1.483 -0.327 0.000) 1.519 3.183 ( -1.321 13.384 0.000) 13.449 3.356 ( -0.030 2.358 0.000) 2.359 3.527 ( 0.548 5.354 0.000) 5.382 3.874 ( 0.521 1.590 0.000) 1.673 4.640 ( 4.103 8.634 0.000) 9.559 4.828 ( 1.992 -5.698 0.000) 6.036 4.985 ( 3.461 0.710 0.000) 3.533 8.178 ( -5.933 -2.234 0.000) 6.340 9.604 ( 12.407 -45.132 0.000) 46.806 9.964 ( 11.069 -38.209 0.000) 39.781 10.761 ( -6.897 -49.813 0.000) 50.289 12.063 ( -6.577 -55.756 0.000) 56.143 12.210 ( -5.643 -26.326 0.000) 26.924 12.793 ( -4.845 1.352 0.000) 5.030 12.948 ( 0.729 21.566 0.000) 21.578 13.840 ( 1.949 -12.122 0.000) 12.278 15.357 ( -2.203 10.987 0.000) 11.206 16.020 ( 2.445 25.328 0.000) 25.445 17.002 ( -1.752 25.034 0.000) 25.095 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 15.282 15.282 0.000) 21.612 1.671 ( 14.851 14.851 0.000) 21.003 2.717 ( 12.395 12.395 0.000) 17.530 2.783 ( 6.701 6.701 0.000) 9.476 2.891 ( -0.002 -0.002 0.000) 0.003 3.252 ( 8.788 8.788 0.000) 12.428 3.348 ( 1.960 1.960 0.000) 2.771 3.428 ( 4.184 4.184 0.000) 5.917 4.008 ( 0.819 0.819 0.000) 1.158 4.253 ( 12.988 12.988 0.000) 18.368 4.443 ( 9.966 9.966 0.000) 14.094 4.845 ( -7.040 -7.040 0.000) 9.957 8.158 ( -14.809 -14.809 0.000) 20.944 8.413 ( -5.154 -5.154 0.000) 7.289 8.930 ( -13.301 -13.301 0.000) 18.810 10.755 ( -8.413 -8.413 0.000) 11.898 12.379 ( -24.998 -24.998 0.000) 35.352 12.819 ( -26.066 -26.066 0.000) 36.863 12.902 ( 12.184 12.184 0.000) 17.231 13.331 ( 6.139 6.139 0.000) 8.681 13.471 ( -9.807 -9.807 0.000) 13.870 15.716 ( -5.484 -5.484 0.000) 7.755 15.848 ( 17.987 17.987 0.000) 25.438 17.447 ( 5.188 5.188 0.000) 7.337 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 17.240 13.220 0.000) 21.725 2.012 ( 17.330 10.289 0.000) 20.154 2.849 ( 5.242 12.846 0.000) 13.874 2.902 ( 1.260 0.418 0.000) 1.327 3.015 ( 10.887 5.433 0.000) 12.167 3.360 ( 2.457 6.979 0.000) 7.399 3.387 ( 1.719 2.799 0.000) 3.285 3.526 ( 5.221 2.005 0.000) 5.593 3.972 ( -2.770 5.509 0.000) 6.166 4.515 ( 11.676 11.675 0.000) 16.511 4.675 ( 12.279 6.923 0.000) 14.096 4.712 ( -5.274 -4.890 0.000) 7.192 8.032 ( 1.468 -35.776 0.000) 35.806 8.485 ( 11.392 -23.957 0.000) 26.528 8.617 ( -16.051 -9.900 0.000) 18.858 10.568 ( -10.823 -18.681 0.000) 21.590 11.871 ( -25.043 -34.536 0.000) 42.661 12.276 ( -26.421 -31.207 0.000) 40.890 13.118 ( 8.754 13.675 0.000) 16.236 13.193 ( -12.962 -1.616 0.000) 13.062 13.475 ( 3.297 -9.967 0.000) 10.498 15.632 ( -2.708 2.269 0.000) 3.533 16.163 ( 13.091 19.183 0.000) 23.224 17.485 ( -0.604 10.819 0.000) 10.836 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 16.641 11.769 0.000) 20.382 2.311 ( 11.468 9.755 0.000) 15.056 2.937 ( 1.819 0.495 0.000) 1.885 2.945 ( 3.520 9.081 0.000) 9.739 3.160 ( 3.440 12.735 0.000) 13.192 3.393 ( 1.470 7.164 0.000) 7.313 3.410 ( 0.535 3.202 0.000) 3.246 3.609 ( 2.738 2.864 0.000) 3.963 3.923 ( -1.803 4.193 0.000) 4.564 4.660 ( 0.215 -6.291 0.000) 6.294 4.716 ( 8.319 11.572 0.000) 14.252 4.900 ( 9.302 4.703 0.000) 10.423 8.046 ( -6.772 -41.601 0.000) 42.148 8.488 ( 10.435 -15.024 0.000) 18.293 8.819 ( 20.091 -34.721 0.000) 40.115 10.264 ( -20.609 -28.538 0.000) 35.201 11.380 ( -23.386 -42.823 0.000) 48.793 11.817 ( -17.596 -34.983 0.000) 39.159 12.930 ( -12.201 -4.063 0.000) 12.860 13.254 ( 4.883 14.663 0.000) 15.455 13.514 ( 0.885 -15.856 0.000) 15.881 15.604 ( -0.320 9.268 0.000) 9.273 16.372 ( 7.694 19.418 0.000) 20.887 17.451 ( -2.190 14.248 0.000) 14.416 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 3.615 10.393 0.000) 11.004 2.553 ( 9.689 11.367 0.000) 14.936 2.959 ( -1.834 3.832 0.000) 4.248 2.963 ( 0.640 -0.380 0.000) 0.745 3.188 ( 0.468 21.482 0.000) 21.487 3.411 ( -0.221 3.058 0.000) 3.066 3.421 ( 0.964 9.282 0.000) 9.332 3.640 ( 0.597 5.066 0.000) 5.101 3.902 ( -0.402 1.358 0.000) 1.416 4.690 ( 1.529 -7.839 0.000) 7.987 4.837 ( 3.253 10.605 0.000) 11.092 5.030 ( 3.340 3.973 0.000) 5.190 7.878 ( -5.662 -32.040 0.000) 32.536 8.901 ( 23.296 -21.408 0.000) 31.639 9.189 ( 12.769 -37.305 0.000) 39.430 9.764 ( -24.869 -44.658 0.000) 51.116 10.985 ( -12.877 -49.131 0.000) 50.791 11.594 ( -5.044 -34.876 0.000) 35.239 12.746 ( -5.078 -5.859 0.000) 7.754 13.318 ( 1.555 15.028 0.000) 15.108 13.522 ( 0.085 -19.277 0.000) 19.277 15.606 ( 0.199 13.082 0.000) 13.084 16.474 ( 2.505 19.348 0.000) 19.510 17.415 ( -1.040 15.796 0.000) 15.830 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 15.350 15.350 0.000) 21.708 2.273 ( 14.544 14.544 0.000) 20.568 2.927 ( 1.913 1.913 0.000) 2.706 2.997 ( 4.689 4.689 0.000) 6.632 3.234 ( 13.158 13.158 0.000) 18.609 3.437 ( 2.067 2.067 0.000) 2.923 3.459 ( 2.598 2.598 0.000) 3.674 3.559 ( 2.455 2.455 0.000) 3.472 4.027 ( 0.153 0.153 0.000) 0.217 4.610 ( -4.930 -4.930 0.000) 6.972 4.747 ( 11.180 11.180 0.000) 15.811 4.852 ( 9.600 9.600 0.000) 13.576 7.472 ( -19.660 -19.660 0.000) 27.803 8.192 ( -4.957 -4.957 0.000) 7.010 8.365 ( -13.368 -13.368 0.000) 18.905 10.234 ( -15.497 -15.497 0.000) 21.916 11.197 ( -31.995 -31.995 0.000) 45.248 11.613 ( -32.977 -32.977 0.000) 46.636 13.086 ( -9.923 -9.923 0.000) 14.034 13.263 ( -9.399 -9.399 0.000) 13.292 13.351 ( 9.253 9.253 0.000) 13.086 15.705 ( 4.588 4.588 0.000) 6.489 16.490 ( 13.222 13.222 0.000) 18.698 17.623 ( 3.502 3.502 0.000) 4.952 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 15.218 13.479 0.000) 20.329 2.544 ( 11.230 12.616 0.000) 16.890 2.964 ( 1.241 2.141 0.000) 2.475 3.072 ( 2.084 5.892 0.000) 6.250 3.448 ( 3.703 8.194 0.000) 8.992 3.492 ( 6.988 9.735 0.000) 11.983 3.499 ( 2.320 3.473 0.000) 4.176 3.628 ( 4.057 0.330 0.000) 4.071 3.998 ( -2.648 2.437 0.000) 3.599 4.532 ( -2.298 -6.184 0.000) 6.597 4.943 ( 7.834 10.625 0.000) 13.201 5.031 ( 7.647 7.708 0.000) 10.858 7.195 ( -9.831 -38.094 0.000) 39.342 8.207 ( 1.235 -15.219 0.000) 15.269 8.263 ( 10.594 -19.561 0.000) 22.245 9.843 ( -25.971 -13.407 0.000) 29.227 10.594 ( -27.533 -34.721 0.000) 44.313 11.050 ( -20.256 -40.340 0.000) 45.140 12.812 ( -14.759 -7.078 0.000) 16.368 13.134 ( -4.163 -21.153 0.000) 21.559 13.493 ( 5.015 9.190 0.000) 10.470 15.798 ( 4.206 9.396 0.000) 10.294 16.697 ( 7.446 12.862 0.000) 14.862 17.653 ( 0.120 6.344 0.000) 6.345 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 4.040 12.432 0.000) 13.072 2.793 ( 9.848 12.235 0.000) 15.706 2.970 ( -0.293 1.138 0.000) 1.175 3.058 ( -3.041 6.563 0.000) 7.233 3.470 ( 0.423 3.312 0.000) 3.339 3.543 ( 1.333 3.288 0.000) 3.548 3.611 ( 2.882 18.883 0.000) 19.101 3.714 ( 3.635 2.567 0.000) 4.450 3.938 ( -2.612 1.914 0.000) 3.238 4.520 ( 0.412 -8.762 0.000) 8.772 5.053 ( 2.872 10.434 0.000) 10.822 5.140 ( 2.878 6.618 0.000) 7.217 7.042 ( -4.599 -44.789 0.000) 45.024 8.467 ( 22.113 -26.892 0.000) 34.816 8.512 ( 10.082 -28.968 0.000) 30.672 9.210 ( -32.402 -8.522 0.000) 33.504 10.143 ( -14.396 -33.713 0.000) 36.658 10.816 ( -4.626 -41.751 0.000) 42.007 12.581 ( -6.568 -9.774 0.000) 11.776 13.079 ( -1.382 -24.022 0.000) 24.062 13.559 ( 1.572 9.083 0.000) 9.218 15.859 ( 1.647 11.567 0.000) 11.684 16.794 ( 2.367 12.545 0.000) 12.766 17.647 ( -0.313 7.731 0.000) 7.737 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 9.433 9.433 0.000) 13.340 2.799 ( 13.258 13.258 0.000) 18.749 3.006 ( 1.376 1.376 0.000) 1.946 3.184 ( 4.239 4.239 0.000) 5.995 3.506 ( 1.689 1.689 0.000) 2.388 3.559 ( 3.260 3.260 0.000) 4.610 3.659 ( 3.007 3.007 0.000) 4.252 3.754 ( 12.161 12.161 0.000) 17.198 4.009 ( -1.260 -1.260 0.000) 1.781 4.420 ( -4.775 -4.775 0.000) 6.752 5.131 ( 7.702 7.702 0.000) 10.892 5.180 ( 6.469 6.469 0.000) 9.148 6.562 ( -24.579 -24.579 0.000) 34.760 7.968 ( -5.568 -5.568 0.000) 7.875 8.038 ( -3.631 -3.631 0.000) 5.135 9.619 ( -13.891 -13.891 0.000) 19.645 9.996 ( -24.329 -24.329 0.000) 34.406 10.282 ( -31.088 -31.088 0.000) 43.965 12.651 ( -11.408 -11.408 0.000) 16.133 12.726 ( -14.767 -14.767 0.000) 20.884 13.632 ( 4.821 4.821 0.000) 6.818 15.963 ( 6.671 6.671 0.000) 9.434 16.895 ( 7.018 7.018 0.000) 9.924 17.730 ( 1.881 1.881 0.000) 2.660 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( 4.201 7.468 0.000) 8.569 3.004 ( -1.313 1.888 0.000) 2.300 3.031 ( 8.702 10.974 0.000) 14.006 3.207 ( -1.976 7.136 0.000) 7.405 3.534 ( 0.951 3.154 0.000) 3.294 3.610 ( 1.192 4.893 0.000) 5.036 3.756 ( 5.298 1.610 0.000) 5.537 3.940 ( 5.212 13.522 0.000) 14.492 3.957 ( -3.217 -0.443 0.000) 3.247 4.352 ( -1.695 -7.485 0.000) 7.674 5.240 ( 2.900 7.800 0.000) 8.321 5.273 ( 2.431 5.935 0.000) 6.413 6.217 ( -9.066 -35.004 0.000) 36.159 8.010 ( 6.721 -14.458 0.000) 15.943 8.046 ( 2.040 -17.175 0.000) 17.296 9.189 ( -20.607 2.143 0.000) 20.718 9.641 ( -9.816 -16.401 0.000) 19.114 9.961 ( -4.484 -41.290 0.000) 41.533 12.385 ( -8.403 -8.848 0.000) 12.202 12.597 ( -2.590 -22.350 0.000) 22.500 13.694 ( 1.481 4.652 0.000) 4.882 16.056 ( 2.381 7.703 0.000) 8.063 16.986 ( 2.190 6.731 0.000) 7.078 17.748 ( 0.269 2.799 0.000) 2.812 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 2.282 2.282 0.000) 3.227 3.025 ( -0.092 -0.092 0.000) 0.130 3.205 ( 5.306 5.306 0.000) 7.504 3.303 ( 1.977 1.977 0.000) 2.796 3.592 ( 2.065 2.065 0.000) 2.921 3.733 ( 4.835 4.835 0.000) 6.837 3.787 ( 2.364 2.364 0.000) 3.343 3.914 ( -3.440 -3.440 0.000) 4.865 4.140 ( 5.782 5.782 0.000) 8.177 4.238 ( -3.445 -3.445 0.000) 4.873 5.352 ( 2.996 2.996 0.000) 4.237 5.359 ( 2.301 2.301 0.000) 3.254 5.709 ( -13.762 -13.762 0.000) 19.463 7.819 ( -5.563 -5.563 0.000) 7.867 7.902 ( 1.041 1.041 0.000) 1.472 9.204 ( -5.721 -5.721 0.000) 8.090 9.301 ( -14.847 -14.847 0.000) 20.996 9.448 ( -3.947 -3.947 0.000) 5.581 12.254 ( -6.481 -6.481 0.000) 9.166 12.256 ( -6.827 -6.827 0.000) 9.655 13.754 ( 1.406 1.406 0.000) 1.988 16.162 ( 2.681 2.681 0.000) 3.792 17.073 ( 2.080 2.080 0.000) 2.942 17.779 ( 0.584 0.584 0.000) 0.826 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -0.000 0.000 15.337) 15.337 0.308 ( -0.000 -0.000 15.337) 15.337 0.603 ( 0.000 0.000 29.977) 29.977 1.725 ( 0.000 0.000 -2.858) 2.858 1.725 ( -0.000 -0.000 -2.858) 2.858 3.016 ( -0.000 -0.000 -0.364) 0.364 3.016 ( 0.000 0.000 -0.364) 0.364 3.190 ( -0.000 -0.000 -0.312) 0.312 3.190 ( 0.000 0.000 -0.312) 0.312 3.701 ( 0.000 0.000 -12.930) 12.930 4.820 ( 0.000 0.000 8.337) 8.337 5.854 ( -0.000 0.000 -0.710) 0.710 8.616 ( 0.000 0.000 0.094) 0.094 8.616 ( 0.000 0.000 0.094) 0.094 9.082 ( 0.000 0.000 -0.045) 0.045 9.082 ( -0.000 0.000 -0.045) 0.045 9.653 ( -0.000 -0.000 0.194) 0.194 13.424 ( -0.000 0.000 -0.133) 0.133 14.363 ( -0.000 0.000 -0.216) 0.216 14.363 ( 0.000 0.000 -0.216) 0.216 14.507 ( -0.000 -0.000 0.279) 0.279 14.507 ( -0.000 0.000 0.279) 0.279 15.611 ( 0.000 0.000 5.896) 5.896 16.602 ( 0.000 0.000 -0.823) 0.823 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 7.443 0.000 17.937) 19.420 0.700 ( 26.823 0.000 6.102) 27.509 0.985 ( 37.006 0.000 6.848) 37.634 1.770 ( 4.228 0.000 -2.469) 4.896 1.898 ( 15.875 0.000 -0.218) 15.876 3.037 ( 2.014 0.000 -0.287) 2.034 3.127 ( 4.467 0.000 -4.795) 6.554 3.183 ( -0.624 0.000 -0.397) 0.740 3.268 ( 7.794 0.000 -1.062) 7.866 3.741 ( 3.963 0.000 -10.123) 10.872 4.165 ( -19.927 0.000 23.748) 31.001 5.717 ( -12.208 0.000 0.282) 12.211 8.747 ( 12.701 0.000 0.105) 12.701 9.215 ( 13.020 0.000 -0.053) 13.020 9.263 ( 15.117 0.000 1.334) 15.176 9.635 ( -0.653 0.000 0.317) 0.726 10.681 ( 85.297 0.000 -72.216) 111.762 13.396 ( -3.023 0.000 0.097) 3.025 13.816 ( -35.093 0.000 38.484) 52.082 14.322 ( -4.065 0.000 -0.164) 4.068 14.467 ( 7.123 0.000 4.738) 8.555 14.482 ( -2.500 0.000 0.226) 2.510 16.149 ( 18.692 0.000 -37.482) 41.884 16.545 ( -3.861 0.000 -2.841) 4.794 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 15.077 0.000 8.781) 17.447 1.221 ( 23.884 0.000 2.535) 24.018 1.735 ( 34.999 0.000 -1.715) 35.041 1.878 ( 6.004 0.000 -1.586) 6.209 2.303 ( 23.060 0.000 4.171) 23.434 3.086 ( 2.237 0.000 0.137) 2.242 3.172 ( 0.129 0.000 -0.816) 0.826 3.195 ( 3.387 0.000 -4.271) 5.451 3.413 ( 4.939 0.000 2.691) 5.625 3.818 ( 1.938 0.000 -2.973) 3.549 4.046 ( 6.043 0.000 2.435) 6.516 5.416 ( -16.347 0.000 1.833) 16.450 9.109 ( 22.710 0.000 0.127) 22.710 9.379 ( -6.954 0.000 3.942) 7.993 9.590 ( 23.671 0.000 -0.064) 23.671 9.835 ( 21.444 0.000 0.679) 21.455 11.725 ( 30.840 0.000 -35.506) 47.029 13.158 ( -22.264 0.000 26.089) 34.298 13.412 ( -4.112 0.000 3.963) 5.711 14.199 ( -8.156 0.000 -0.029) 8.156 14.408 ( -4.850 0.000 0.084) 4.851 14.652 ( 10.586 0.000 6.667) 12.510 16.190 ( -8.885 0.000 -11.760) 14.739 16.517 ( -0.895 0.000 -18.737) 18.758 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 19.124 0.000 3.788) 19.496 1.644 ( 18.076 0.000 0.988) 18.103 1.996 ( 5.456 0.000 -0.689) 5.499 2.328 ( 22.678 0.000 -6.095) 23.483 2.771 ( 21.525 0.000 7.761) 22.882 3.092 ( -1.420 0.000 0.306) 1.453 3.218 ( 4.057 0.000 -0.914) 4.159 3.266 ( 2.871 0.000 -1.945) 3.468 3.484 ( 4.479 0.000 2.934) 5.354 3.852 ( 2.453 0.000 -5.169) 5.722 4.288 ( 15.186 0.000 -2.650) 15.416 5.106 ( -13.408 0.000 2.975) 13.734 9.126 ( -16.854 0.000 4.193) 17.367 9.628 ( 27.915 0.000 0.139) 27.915 10.141 ( 30.391 0.000 -0.053) 30.391 10.288 ( 21.537 0.000 1.355) 21.580 12.154 ( 13.434 0.000 -12.504) 18.352 12.753 ( -16.503 0.000 14.898) 22.233 13.400 ( 2.161 0.000 -3.055) 3.742 13.993 ( -12.255 0.000 0.150) 12.256 14.289 ( -6.826 0.000 -0.113) 6.827 14.873 ( 11.023 0.000 8.074) 13.664 15.945 ( -14.285 0.000 -2.423) 14.489 16.447 ( -5.805 0.000 -15.951) 16.975 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 20.083 0.000 2.486) 20.237 1.950 ( 12.371 0.000 0.124) 12.372 2.091 ( 3.916 0.000 -0.015) 3.916 2.628 ( 7.736 0.000 -7.183) 10.557 3.053 ( -2.218 0.000 0.152) 2.223 3.083 ( 8.254 0.000 7.532) 11.174 3.281 ( -0.812 0.000 -0.257) 0.851 3.307 ( 4.366 0.000 -0.618) 4.409 3.657 ( 10.526 0.000 -0.231) 10.528 3.948 ( 8.411 0.000 -6.078) 10.377 4.595 ( 14.425 0.000 -2.393) 14.623 4.915 ( -4.867 0.000 2.789) 5.609 8.735 ( -20.966 0.000 1.876) 21.050 10.194 ( 27.262 0.000 0.140) 27.263 10.671 ( 16.304 0.000 0.817) 16.324 10.784 ( 32.713 0.000 -0.018) 32.713 12.249 ( -4.452 0.000 3.356) 5.575 12.554 ( -2.203 0.000 0.419) 2.243 13.502 ( 7.798 0.000 -4.831) 9.173 13.706 ( -16.193 0.000 0.335) 16.196 14.139 ( -7.922 0.000 -0.328) 7.929 15.081 ( 9.184 0.000 9.101) 12.930 15.638 ( -15.780 0.000 -0.214) 15.781 16.305 ( -7.674 0.000 -10.390) 12.916 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 18.033 0.000 3.054) 18.289 2.142 ( 5.434 0.000 -0.363) 5.446 2.158 ( 4.134 0.000 0.374) 4.150 2.698 ( 0.675 0.000 -6.636) 6.670 3.009 ( -1.937 0.000 0.130) 1.941 3.102 ( -4.632 0.000 3.810) 5.997 3.280 ( 0.638 0.000 -1.212) 1.369 3.384 ( 3.138 0.000 -0.426) 3.166 3.795 ( 3.312 0.000 -0.095) 3.313 4.190 ( 13.053 0.000 -5.367) 14.113 4.843 ( 9.730 0.000 -1.890) 9.912 4.904 ( 2.698 0.000 1.982) 3.347 8.331 ( -17.767 0.000 -2.368) 17.924 10.685 ( 20.457 0.000 0.146) 20.458 10.942 ( 10.489 0.000 0.285) 10.493 11.428 ( 30.417 0.000 -0.000) 30.417 12.103 ( -7.307 0.000 2.665) 7.778 12.561 ( 0.804 0.000 0.852) 1.172 13.348 ( -19.016 0.000 0.512) 19.023 13.688 ( 9.767 0.000 -4.288) 10.667 13.983 ( -7.063 0.000 -0.524) 7.082 15.230 ( 5.392 0.000 9.186) 10.651 15.333 ( -13.641 0.000 0.082) 13.641 16.162 ( -6.076 0.000 -6.091) 8.603 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 0.735 0.000 0.445) 0.859 2.206 ( 8.835 0.000 4.841) 10.075 2.248 ( 2.458 0.000 -0.500) 2.508 2.695 ( -0.377 0.000 -6.229) 6.240 2.980 ( -0.799 0.000 0.156) 0.814 2.994 ( -4.168 0.000 0.851) 4.254 3.284 ( -0.091 0.000 -2.125) 2.127 3.428 ( 1.132 0.000 -0.328) 1.178 3.827 ( 0.502 0.000 0.404) 0.644 4.386 ( 5.355 0.000 -5.643) 7.779 4.966 ( 2.254 0.000 1.501) 2.708 4.977 ( 3.301 0.000 -1.468) 3.613 8.071 ( -7.019 0.000 -5.583) 8.969 10.977 ( 7.778 0.000 0.160) 7.779 11.088 ( 3.798 0.000 0.169) 3.802 11.946 ( 17.882 0.000 -0.105) 17.882 11.996 ( -2.901 0.000 0.678) 2.979 12.570 ( 0.169 0.000 2.480) 2.485 12.987 ( -13.829 0.000 0.732) 13.849 13.848 ( 4.897 0.000 -3.180) 5.839 13.876 ( -3.010 0.000 -0.650) 3.079 15.118 ( -6.142 0.000 -0.745) 6.187 15.305 ( 1.699 0.000 9.017) 9.176 16.076 ( -2.214 0.000 -3.419) 4.073 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 6.260 6.260 15.135) 17.535 0.632 ( 11.604 11.604 6.534) 17.663 1.451 ( 30.388 30.388 1.355) 42.996 1.862 ( 6.494 6.494 -3.164) 9.713 2.004 ( 11.946 11.946 2.570) 17.088 3.072 ( -2.177 -2.177 -3.763) 4.861 3.073 ( 2.795 2.795 -0.475) 3.982 3.276 ( 4.164 4.164 -0.573) 5.917 3.342 ( 7.345 7.345 -0.089) 10.388 3.764 ( 2.612 2.612 -9.013) 9.740 4.067 ( -5.702 -5.702 15.523) 17.492 5.618 ( -9.460 -9.460 0.840) 13.404 8.611 ( -0.346 -0.346 0.494) 0.695 8.988 ( -4.785 -4.785 0.639) 6.798 9.597 ( -2.982 -2.982 0.739) 4.282 9.730 ( 26.727 26.727 1.423) 37.824 11.358 ( 41.675 41.675 -53.542) 79.626 13.362 ( -3.457 -3.457 -0.938) 4.978 13.567 ( -20.111 -20.111 39.874) 48.979 14.197 ( -8.248 -8.248 0.105) 11.665 14.346 ( -7.804 -7.804 0.261) 11.040 14.621 ( 10.727 10.727 5.483) 16.131 16.318 ( 1.849 1.849 -20.955) 21.118 16.578 ( 7.336 7.336 -19.646) 22.217 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 14.606 6.419 7.104) 17.464 1.060 ( 24.940 -6.444 3.206) 25.958 1.986 ( 7.390 10.610 -2.213) 13.118 2.048 ( 26.246 21.056 -2.878) 33.771 2.358 ( 21.485 6.078 5.705) 23.046 3.040 ( -0.968 -4.005 -3.239) 5.241 3.149 ( 4.378 2.925 -0.752) 5.319 3.323 ( 1.082 4.315 2.267) 4.993 3.492 ( 5.688 9.389 0.736) 11.002 3.840 ( 3.683 1.744 -5.298) 6.684 4.048 ( 5.662 0.484 1.905) 5.994 5.367 ( -14.431 -4.945 2.089) 15.397 8.814 ( 18.333 -20.163 0.286) 27.253 9.030 ( 7.360 -22.553 1.893) 23.799 9.492 ( -6.480 -3.523 1.194) 7.472 10.279 ( 26.357 25.602 2.067) 36.803 12.006 ( 23.411 21.572 -26.328) 41.311 13.123 ( -18.706 -2.854 22.546) 29.435 13.321 ( -3.452 -8.793 2.665) 9.815 14.012 ( -10.452 -14.365 0.619) 17.776 14.202 ( -7.116 -15.000 0.200) 16.603 14.858 ( 12.435 15.543 6.767) 21.024 16.185 ( -11.088 -3.648 -4.156) 12.391 16.716 ( 3.130 16.542 -24.496) 29.723 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 18.639 5.264 3.268) 19.642 1.536 ( 21.316 -6.734 1.109) 22.382 2.116 ( 5.992 11.039 -0.773) 12.585 2.506 ( 17.742 13.066 -5.510) 22.712 2.797 ( 19.721 3.016 7.546) 21.330 3.031 ( 0.332 -3.792 -2.504) 4.556 3.244 ( 4.902 3.442 -0.648) 6.025 3.331 ( -0.200 2.710 2.839) 3.931 3.577 ( 4.288 9.459 0.040) 10.386 3.901 ( 3.516 4.827 -5.633) 8.209 4.280 ( 15.074 -0.610 -2.275) 15.256 5.081 ( -12.808 -2.468 3.031) 13.391 9.067 ( -9.463 -8.620 4.091) 13.439 9.283 ( 26.155 -28.453 0.249) 38.649 9.501 ( 12.850 -31.612 -0.144) 34.124 10.762 ( 21.371 17.788 1.655) 27.854 12.337 ( 9.485 14.689 -6.627) 18.699 12.805 ( -11.829 5.154 9.475) 16.008 13.294 ( 0.972 -10.234 -3.441) 10.840 13.769 ( -13.704 -18.490 1.016) 23.037 14.049 ( -7.982 -18.138 0.156) 19.817 15.110 ( 12.320 19.032 7.820) 23.983 15.926 ( -14.089 -2.800 -0.983) 14.398 16.703 ( -3.668 20.882 -16.391) 26.799 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 19.723 4.413 2.231) 20.333 1.899 ( 14.665 -3.210 -0.018) 15.012 2.224 ( 4.674 12.247 0.192) 13.110 2.741 ( 6.079 8.705 -5.947) 12.169 3.007 ( 0.976 -2.741 -0.298) 2.925 3.113 ( 6.580 2.070 4.711) 8.353 3.316 ( -1.130 2.705 1.847) 3.465 3.338 ( 4.273 3.546 -0.222) 5.557 3.699 ( 6.926 3.786 -1.498) 8.034 4.025 ( 9.627 7.546 -5.592) 13.450 4.588 ( 14.517 -0.593 -2.037) 14.671 4.894 ( -5.053 -2.107 2.810) 6.153 8.740 ( -19.647 0.222 1.871) 19.737 9.834 ( 27.361 -31.485 0.053) 41.713 9.878 ( 21.120 -47.042 0.508) 51.568 11.142 ( 16.677 4.291 0.754) 17.236 12.390 ( -2.539 13.781 4.133) 14.610 12.671 ( -2.334 7.376 -0.559) 7.757 13.339 ( 1.080 -15.990 -5.387) 16.907 13.465 ( -15.795 -20.269 1.149) 25.722 13.904 ( -5.184 -15.837 -0.035) 16.664 15.340 ( 10.156 21.394 8.743) 25.244 15.633 ( -14.619 -0.749 -0.059) 14.638 16.598 ( -6.118 23.853 -10.301) 26.693 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 17.810 3.942 2.650) 18.433 2.128 ( 8.134 -0.726 -0.799) 8.205 2.302 ( 3.036 13.641 0.663) 13.991 2.803 ( 1.252 8.335 -5.413) 10.017 2.990 ( -1.806 -1.075 -1.924) 2.849 3.133 ( -4.013 2.597 3.900) 6.169 3.307 ( 0.319 2.632 0.002) 2.652 3.410 ( 2.806 2.813 -0.059) 3.974 3.802 ( 3.022 0.710 -0.991) 3.259 4.263 ( 12.069 6.985 -4.881) 14.774 4.837 ( 9.861 -0.404 -1.587) 9.996 4.877 ( 2.428 -2.667 1.984) 4.116 8.354 ( -17.193 1.948 -2.156) 17.437 10.276 ( 17.126 -47.578 0.449) 50.568 10.341 ( 21.812 -30.721 0.198) 37.677 11.438 ( 12.540 -14.614 0.546) 19.265 12.340 ( -0.697 20.710 2.125) 20.830 12.654 ( 0.169 4.008 0.504) 4.043 13.093 ( -18.231 -20.532 0.847) 27.471 13.306 ( -6.956 -32.249 -3.163) 33.142 13.894 ( 3.880 -5.670 -1.174) 6.970 15.357 ( -12.026 2.566 -0.314) 12.300 15.508 ( 6.307 22.901 9.319) 25.516 16.480 ( -5.060 25.843 -6.460) 27.114 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 3.771 0.744 -0.719) 3.910 2.246 ( 8.071 3.733 3.303) 9.486 2.341 ( 0.557 14.070 0.963) 14.114 2.811 ( -0.295 9.294 -5.531) 10.819 2.965 ( 0.154 -0.874 -1.147) 1.450 3.027 ( -4.777 3.166 1.423) 5.905 3.310 ( -0.065 2.411 -0.830) 2.551 3.449 ( 1.009 2.277 -0.050) 2.491 3.834 ( 0.590 0.692 -0.429) 1.006 4.444 ( 4.942 5.589 -5.067) 9.019 4.936 ( 2.137 -2.968 1.592) 3.989 4.973 ( 3.429 -0.236 -1.300) 3.675 8.102 ( -6.830 2.627 -5.184) 8.968 10.523 ( 6.561 -42.741 0.029) 43.242 10.661 ( 8.769 -28.263 0.397) 29.595 11.624 ( 5.095 -30.868 0.998) 31.302 12.399 ( 6.320 24.054 0.443) 24.875 12.671 ( 1.033 6.002 1.804) 6.352 12.746 ( -14.284 -17.182 0.894) 22.362 13.156 ( -5.537 -47.013 -2.287) 47.393 13.984 ( 3.234 -3.023 -1.401) 4.643 15.177 ( -5.034 5.859 -0.722) 7.758 15.592 ( 2.055 23.814 9.202) 25.613 16.408 ( -1.881 26.845 -4.387) 27.266 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 12.994 12.994 4.311) 18.876 1.127 ( 13.002 13.002 2.874) 18.612 2.215 ( 10.605 10.605 -3.421) 15.383 2.412 ( 14.586 14.586 -0.736) 20.641 2.606 ( 17.709 17.709 4.655) 25.473 2.980 ( -1.557 -1.557 -3.881) 4.462 3.231 ( 4.739 4.739 -0.712) 6.739 3.360 ( 0.486 0.486 5.171) 5.216 3.743 ( 11.935 11.935 0.164) 16.879 3.873 ( 2.444 2.444 -7.280) 8.058 4.094 ( 5.104 5.104 -0.680) 7.250 5.219 ( -9.563 -9.563 2.708) 13.793 8.568 ( -2.185 -2.185 0.832) 3.200 8.686 ( -10.244 -10.244 1.596) 14.575 9.384 ( -7.955 -7.955 1.587) 11.361 10.703 ( 15.686 15.686 3.353) 22.436 12.410 ( 16.608 16.608 -10.360) 25.671 13.084 ( -11.565 -11.565 -2.585) 16.558 13.086 ( -1.990 -1.990 13.425) 13.717 13.693 ( -16.895 -16.895 0.673) 23.903 13.926 ( -11.902 -11.902 0.822) 16.852 15.193 ( 17.055 17.055 7.198) 25.171 16.046 ( -9.301 -9.301 -1.174) 13.206 17.002 ( 9.843 9.843 -20.644) 24.899 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 17.089 11.023 2.392) 20.476 1.491 ( 20.622 3.630 1.557) 20.997 2.393 ( 7.562 15.256 -1.569) 17.100 2.705 ( 13.546 6.003 -0.512) 14.826 2.877 ( 5.257 1.496 1.507) 5.670 3.035 ( 9.129 7.198 -2.248) 11.841 3.331 ( 5.026 4.617 -0.781) 6.869 3.364 ( 0.412 1.244 4.244) 4.442 3.812 ( -0.976 11.616 -3.137) 12.072 4.035 ( 9.671 8.259 -4.282) 13.419 4.287 ( 13.855 2.434 -1.738) 14.174 5.006 ( -10.649 -5.057 3.163) 12.206 8.628 ( 4.158 -28.245 2.043) 28.623 8.712 ( 14.806 -23.744 0.413) 27.985 9.157 ( -14.402 -8.516 1.504) 16.799 10.914 ( 5.973 -1.504 3.251) 6.965 12.644 ( 6.417 14.543 1.032) 15.929 12.797 ( -13.791 -14.046 -0.777) 19.700 13.145 ( 3.867 3.454 -2.279) 5.663 13.340 ( -17.544 -23.206 1.288) 29.120 13.721 ( -8.126 -13.666 0.905) 15.925 15.525 ( 15.565 20.890 7.607) 27.139 15.835 ( -11.138 -5.745 -0.174) 12.534 17.105 ( 1.105 16.615 -14.159) 21.858 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 18.717 9.369 1.798) 21.008 1.885 ( 17.245 2.619 0.191) 17.444 2.532 ( 6.354 17.045 0.390) 18.195 2.863 ( 2.531 1.911 -2.942) 4.326 2.979 ( 5.783 0.461 -0.387) 5.815 3.194 ( 4.576 6.272 0.304) 7.770 3.368 ( 0.438 2.809 2.802) 3.992 3.440 ( 4.554 5.183 -0.497) 6.917 3.799 ( 0.313 6.021 -3.538) 6.990 4.234 ( 10.687 12.487 -3.934) 16.901 4.588 ( 14.528 1.186 -1.191) 14.625 4.834 ( -5.454 -3.773 2.846) 7.217 8.710 ( -9.429 -6.723 2.375) 11.822 8.925 ( 5.904 -43.001 -0.405) 43.407 9.116 ( 22.827 -35.969 0.339) 42.602 10.973 ( 0.189 -17.209 1.767) 17.301 12.506 ( -13.176 -26.753 -2.075) 29.893 12.691 ( -5.918 6.423 2.776) 9.164 13.001 ( -10.181 -15.110 1.018) 18.249 13.165 ( -6.321 0.683 -1.786) 6.604 13.654 ( 2.340 -9.927 -0.637) 10.219 15.614 ( -10.106 -0.512 -0.206) 10.121 15.808 ( 12.039 23.199 8.205) 27.394 17.077 ( -3.126 21.213 -9.317) 23.379 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 17.304 8.260 1.793) 19.258 2.159 ( 9.925 4.400 -0.875) 10.892 2.646 ( 4.780 18.933 1.133) 19.560 2.906 ( 2.230 0.549 -2.595) 3.465 3.021 ( -1.484 4.436 -1.988) 5.083 3.220 ( -1.571 6.517 0.295) 6.711 3.372 ( 0.035 3.585 1.924) 4.069 3.502 ( 1.823 5.737 -0.356) 6.030 3.825 ( 1.745 1.769 -2.768) 3.720 4.451 ( 9.957 11.091 -3.565) 15.325 4.799 ( 1.774 -4.837 1.929) 5.502 4.840 ( 9.810 1.038 -0.776) 9.895 8.379 ( -16.431 -1.061 -1.677) 16.550 9.251 ( 19.813 -51.509 0.735) 55.193 9.597 ( 23.207 -40.207 0.214) 46.424 10.920 ( -5.640 -32.663 0.828) 33.157 12.251 ( -12.080 -42.016 -1.619) 43.748 12.435 ( -14.581 -22.338 1.152) 26.700 12.934 ( -1.152 11.164 0.828) 11.254 12.976 ( -8.982 2.703 0.784) 9.413 13.749 ( 5.194 -9.348 -1.486) 10.796 15.441 ( -6.756 5.982 -0.488) 9.037 16.005 ( 7.389 24.331 8.441) 26.793 17.006 ( -3.421 23.827 -6.384) 24.903 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 3.023 5.190 -1.903) 6.301 2.371 ( 9.358 8.163 2.544) 12.676 2.713 ( 1.549 21.123 1.154) 21.211 2.945 ( 1.264 -0.851 -2.902) 3.277 2.956 ( -3.444 4.254 -0.485) 5.495 3.173 ( -1.794 11.226 -1.337) 11.446 3.369 ( -0.227 3.201 1.189) 3.422 3.525 ( 0.598 5.095 -0.175) 5.133 3.851 ( 0.645 0.830 -2.135) 2.380 4.599 ( 4.027 9.326 -3.584) 10.772 4.849 ( 1.960 -5.547 1.577) 6.090 4.978 ( 3.510 1.061 -0.670) 3.727 8.137 ( -6.602 -1.346 -3.967) 7.819 9.605 ( 12.052 -45.072 0.134) 46.655 9.968 ( 11.157 -38.295 0.409) 39.890 10.773 ( -6.588 -50.136 1.129) 50.580 12.048 ( -6.527 -54.985 -1.403) 55.389 12.220 ( -5.709 -26.390 0.930) 27.016 12.803 ( -4.550 1.009 0.987) 4.764 12.957 ( 0.450 21.737 0.826) 21.757 13.825 ( 1.983 -12.143 -1.416) 12.385 15.350 ( -2.268 10.950 -0.731) 11.206 16.104 ( 2.424 24.760 8.432) 26.269 16.955 ( -1.375 24.963 -4.940) 25.484 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 15.068 15.068 1.831) 21.388 1.684 ( 14.553 14.553 1.325) 20.624 2.685 ( 12.421 12.421 -3.133) 17.843 2.814 ( 6.322 6.322 2.447) 9.269 2.871 ( 0.111 0.111 -1.119) 1.130 3.223 ( 8.167 8.167 -2.286) 11.774 3.394 ( 1.983 1.983 3.849) 4.763 3.421 ( 4.381 4.381 -0.565) 6.222 3.941 ( 1.056 1.056 -6.584) 6.751 4.255 ( 12.963 12.963 0.196) 18.334 4.414 ( 10.089 10.089 -2.469) 14.480 4.881 ( -7.045 -7.045 3.175) 10.456 8.171 ( -15.099 -15.099 1.220) 21.388 8.416 ( -5.298 -5.298 0.404) 7.503 8.949 ( -13.366 -13.366 1.738) 18.982 10.789 ( -8.949 -8.949 3.234) 13.062 12.353 ( -24.603 -24.603 -2.437) 34.879 12.827 ( -26.152 -26.152 0.756) 36.992 12.932 ( 11.895 11.895 3.069) 17.100 13.302 ( 6.137 6.137 -2.992) 9.180 13.481 ( -9.954 -9.954 0.969) 14.111 15.714 ( -5.450 -5.450 -0.226) 7.711 15.923 ( 17.862 17.862 7.639) 26.390 17.340 ( 6.944 6.944 -10.648) 14.486 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 17.097 13.161 1.534) 21.630 2.017 ( 16.827 10.347 0.482) 19.760 2.862 ( 6.380 13.873 0.763) 15.289 2.871 ( 1.462 0.849 -2.892) 3.350 3.011 ( 9.790 3.241 0.268) 10.316 3.325 ( 2.540 5.580 -2.294) 6.546 3.434 ( 1.635 3.741 3.242) 5.214 3.518 ( 4.883 2.703 -0.690) 5.624 3.919 ( -2.070 4.926 -5.210) 7.462 4.497 ( 10.701 13.093 -1.438) 16.970 4.657 ( 12.188 5.493 -0.937) 13.401 4.750 ( -4.512 -3.879 2.720) 6.543 8.038 ( 0.949 -36.154 0.559) 36.171 8.483 ( 10.571 -23.345 -0.048) 25.627 8.634 ( -15.617 -10.425 1.474) 18.835 10.587 ( -11.586 -18.732 1.851) 22.103 11.855 ( -24.552 -34.035 -1.556) 41.996 12.284 ( -26.421 -31.488 0.695) 41.110 13.127 ( 4.340 10.822 0.786) 11.686 13.205 ( -8.652 1.278 1.211) 8.829 13.459 ( 3.242 -10.032 -1.502) 10.650 15.627 ( -2.887 2.092 -0.450) 3.593 16.236 ( 13.040 18.829 7.448) 24.084 17.409 ( 0.664 11.691 -7.656) 13.991 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 15.036 11.248 0.531) 18.785 2.310 ( 12.343 10.341 0.125) 16.103 2.906 ( 1.881 0.479 -2.930) 3.515 2.970 ( 3.721 9.965 2.606) 10.952 3.158 ( 4.218 11.770 -0.205) 12.505 3.358 ( 1.379 6.012 -2.380) 6.611 3.451 ( -0.021 4.228 2.681) 5.006 3.597 ( 2.743 3.006 -1.150) 4.229 3.883 ( -1.282 3.905 -3.870) 5.645 4.656 ( 2.880 0.641 -0.319) 2.967 4.720 ( 5.281 5.413 0.327) 7.569 4.897 ( 9.398 4.811 -0.254) 10.562 8.037 ( -7.396 -40.686 -0.867) 41.362 8.495 ( 10.116 -15.596 0.778) 18.606 8.821 ( 20.024 -34.795 0.152) 40.146 10.270 ( -21.126 -28.557 0.569) 35.526 11.373 ( -22.953 -42.250 -0.655) 48.087 11.826 ( -17.448 -35.134 0.874) 39.238 12.929 ( -11.875 -4.103 -0.068) 12.564 13.272 ( 4.407 14.387 1.717) 15.144 13.500 ( 0.915 -15.600 -1.394) 15.689 15.596 ( -0.439 9.108 -0.759) 9.150 16.444 ( 7.626 18.847 7.300) 21.603 17.395 ( -1.452 14.645 -5.703) 15.783 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 3.446 10.524 -1.868) 11.230 2.566 ( 9.313 10.941 1.272) 14.424 2.934 ( 0.732 0.106 -2.730) 2.828 2.988 ( -1.636 4.408 2.939) 5.545 3.197 ( 0.674 21.263 0.817) 21.290 3.391 ( 1.557 8.621 -2.566) 9.129 3.438 ( -1.012 3.905 1.894) 4.456 3.631 ( 0.778 4.738 -0.884) 4.882 3.869 ( -0.256 1.181 -3.178) 3.400 4.696 ( 1.516 -6.771 0.677) 6.972 4.826 ( 3.154 10.170 -1.155) 10.710 5.028 ( 3.366 4.135 -0.132) 5.334 7.861 ( -5.888 -30.700 -1.628) 31.302 8.900 ( 22.879 -21.617 -0.107) 31.476 9.191 ( 12.753 -37.515 0.123) 39.623 9.765 ( -24.859 -45.291 0.038) 51.664 10.986 ( -12.646 -48.401 0.035) 50.026 11.605 ( -4.978 -34.759 1.109) 35.131 12.749 ( -4.985 -6.177 0.303) 7.943 13.330 ( 1.419 15.152 1.153) 15.262 13.507 ( 0.058 -19.203 -1.405) 19.255 15.597 ( 0.170 12.949 -0.897) 12.981 16.545 ( 2.464 18.691 7.169) 20.169 17.369 ( -0.791 15.972 -4.740) 16.680 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 15.316 15.316 1.501) 21.713 2.276 ( 14.336 14.336 0.307) 20.277 2.893 ( 1.908 1.908 -3.186) 4.175 3.030 ( 4.424 4.424 3.360) 7.101 3.189 ( 12.251 12.251 -4.087) 17.802 3.404 ( 2.638 2.638 -2.467) 4.472 3.499 ( 2.105 2.105 2.905) 4.160 3.576 ( 3.645 3.645 1.477) 5.362 3.974 ( 0.572 0.572 -5.201) 5.263 4.630 ( -4.887 -4.887 1.873) 7.160 4.747 ( 11.102 11.102 -0.017) 15.700 4.844 ( 9.566 9.566 -0.830) 13.554 7.473 ( -19.846 -19.846 0.112) 28.066 8.191 ( -4.996 -4.996 0.005) 7.066 8.376 ( -13.687 -13.687 1.041) 19.385 10.252 ( -15.577 -15.577 1.762) 22.100 11.191 ( -31.511 -31.511 -0.601) 44.567 11.616 ( -33.134 -33.134 0.235) 46.859 13.088 ( -10.125 -10.125 0.211) 14.320 13.233 ( -7.614 -7.614 -2.383) 11.028 13.383 ( 7.578 7.578 2.544) 11.014 15.696 ( 4.413 4.413 -0.808) 6.293 16.556 ( 12.911 12.911 6.734) 19.461 17.563 ( 4.225 4.225 -6.025) 8.486 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 12.508 13.535 0.144) 18.430 2.550 ( 13.321 12.788 0.815) 18.483 2.935 ( 1.734 2.293 -2.735) 3.968 3.100 ( 1.932 5.646 2.858) 6.616 3.419 ( 8.191 9.741 -3.241) 13.133 3.457 ( 4.921 5.082 -2.295) 7.437 3.525 ( 0.723 2.459 2.179) 3.364 3.655 ( 3.640 4.713 2.027) 6.291 3.956 ( -2.061 2.562 -4.097) 5.253 4.547 ( -2.641 -6.300 1.393) 6.972 4.938 ( 7.650 10.892 -0.453) 13.317 5.028 ( 7.892 7.633 -0.313) 10.984 7.194 ( -9.810 -37.878 -0.066) 39.128 8.209 ( 0.685 -15.604 0.179) 15.620 8.262 ( 10.488 -19.736 -0.110) 22.350 9.855 ( -26.578 -12.819 1.130) 29.529 10.597 ( -27.046 -34.274 0.319) 43.662 11.055 ( -19.822 -40.596 0.484) 45.179 12.809 ( -14.779 -7.195 -0.267) 16.440 13.121 ( -3.939 -20.925 -1.307) 21.333 13.512 ( 4.704 9.063 1.747) 10.360 15.787 ( 4.102 9.229 -1.084) 10.158 16.758 ( 7.230 12.362 6.185) 15.600 17.605 ( 0.572 6.738 -4.848) 8.320 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 3.740 12.726 -1.470) 13.345 2.802 ( 9.167 12.285 0.850) 15.352 2.953 ( 0.212 1.789 -1.550) 2.377 3.089 ( -2.526 6.361 3.034) 7.487 3.483 ( 1.905 3.860 0.278) 4.313 3.524 ( -0.568 3.436 -0.705) 3.553 3.614 ( 5.241 16.128 -0.073) 16.958 3.710 ( 1.826 4.597 -0.293) 4.955 3.904 ( -2.408 2.016 -3.271) 4.535 4.529 ( 0.239 -8.893 0.860) 8.938 5.047 ( 2.867 10.710 -0.581) 11.103 5.140 ( 2.920 6.551 -0.068) 7.172 7.043 ( -4.536 -44.252 0.073) 44.484 8.457 ( 21.499 -27.839 -0.953) 35.187 8.508 ( 9.919 -29.224 -0.380) 30.864 9.212 ( -32.470 -7.666 0.187) 33.364 10.156 ( -14.016 -33.190 1.228) 36.049 10.829 ( -4.372 -41.672 1.300) 41.921 12.579 ( -6.526 -9.962 -0.184) 11.910 13.066 ( -1.386 -23.854 -1.218) 23.926 13.573 ( 1.481 9.169 1.405) 9.393 15.847 ( 1.616 11.389 -1.213) 11.566 16.853 ( 2.287 11.957 5.880) 13.520 17.606 ( -0.160 7.969 -4.247) 9.032 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 9.509 9.509 -0.084) 13.448 2.813 ( 13.244 13.244 1.383) 18.781 2.984 ( 2.027 2.027 -2.047) 3.522 3.210 ( 4.308 4.308 2.595) 6.622 3.513 ( 2.910 2.910 -0.358) 4.131 3.561 ( 1.792 1.792 1.093) 2.759 3.586 ( 6.241 6.241 -5.304) 10.298 3.809 ( 9.022 9.022 3.509) 13.233 3.973 ( -0.894 -0.894 -3.575) 3.792 4.430 ( -5.046 -5.046 0.956) 7.199 5.128 ( 7.656 7.656 -0.289) 10.831 5.177 ( 6.543 6.543 -0.293) 9.258 6.566 ( -24.326 -24.326 0.369) 34.404 7.956 ( -6.416 -6.416 -1.070) 9.137 8.034 ( -3.849 -3.849 -0.423) 5.460 9.642 ( -13.655 -13.655 2.264) 19.444 10.008 ( -23.908 -23.908 1.139) 33.830 10.285 ( -30.826 -30.826 0.184) 43.594 12.647 ( -11.495 -11.495 -0.379) 16.260 12.715 ( -14.579 -14.579 -1.029) 20.643 13.649 ( 4.755 4.755 1.608) 6.915 15.949 ( 6.548 6.548 -1.373) 9.362 16.948 ( 6.683 6.683 5.325) 10.848 17.689 ( 2.149 2.149 -4.152) 5.145 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( 3.700 8.344 -0.471) 9.139 2.998 ( -0.117 2.401 -0.456) 2.447 3.046 ( 8.093 11.255 1.275) 13.921 3.237 ( -1.486 7.386 2.990) 8.106 3.552 ( 1.110 3.154 1.440) 3.640 3.588 ( 0.656 4.540 -1.765) 4.915 3.731 ( 6.615 1.729 -2.326) 7.222 3.923 ( -3.074 0.699 -3.014) 4.362 3.958 ( 4.118 11.919 1.203) 12.668 4.357 ( -1.847 -7.654 0.527) 7.892 5.237 ( 2.929 7.817 -0.315) 8.354 5.270 ( 2.421 5.878 -0.219) 6.361 6.226 ( -8.906 -34.735 0.823) 35.868 7.980 ( 5.851 -15.601 -2.870) 16.907 8.037 ( 1.746 -17.451 -0.975) 17.566 9.208 ( -20.542 2.912 1.884) 20.832 9.663 ( -9.435 -16.094 2.040) 18.767 9.977 ( -3.972 -40.979 1.564) 41.201 12.381 ( -8.346 -8.919 -0.431) 12.222 12.589 ( -2.600 -22.137 -0.831) 22.305 13.710 ( 1.456 4.687 1.524) 5.139 16.040 ( 2.337 7.559 -1.540) 8.060 17.034 ( 2.073 6.332 4.863) 8.248 17.711 ( 0.362 2.980 -3.778) 4.825 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 2.531 2.531 0.851) 3.679 3.030 ( 0.478 0.478 0.553) 0.874 3.226 ( 5.561 5.561 1.992) 8.114 3.337 ( 2.071 2.071 3.521) 4.580 3.604 ( 1.761 1.761 1.126) 2.734 3.708 ( 4.679 4.679 -2.474) 7.065 3.763 ( 2.681 2.681 -2.242) 4.405 3.885 ( -3.481 -3.481 -2.889) 5.708 4.146 ( 5.480 5.480 0.499) 7.765 4.241 ( -3.493 -3.493 0.295) 4.949 5.349 ( 3.009 3.009 -0.322) 4.268 5.356 ( 2.271 2.271 -0.276) 3.224 5.721 ( -13.688 -13.688 1.151) 19.391 7.803 ( -5.608 -5.608 -1.543) 8.079 7.848 ( -0.175 -0.175 -5.102) 5.108 9.236 ( -5.604 -5.604 3.020) 8.481 9.323 ( -13.857 -13.857 2.193) 19.719 9.479 ( -3.957 -3.957 2.774) 6.246 12.249 ( -6.468 -6.468 -0.477) 9.159 12.250 ( -6.754 -6.754 -0.533) 9.566 13.770 ( 1.413 1.413 1.564) 2.537 16.144 ( 2.627 2.627 -1.740) 4.102 17.116 ( 1.940 1.940 4.310) 5.109 17.744 ( 0.650 0.650 -3.509) 3.627 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 0.000 10.244) 10.244 0.558 ( -0.000 0.000 10.244) 10.244 1.091 ( -0.000 0.000 20.003) 20.003 1.658 ( 0.000 0.000 -3.602) 3.602 1.658 ( 0.000 0.000 -3.602) 3.602 3.008 ( 0.000 0.000 -0.386) 0.386 3.008 ( 0.000 0.000 -0.386) 0.386 3.184 ( -0.000 0.000 -0.275) 0.275 3.184 ( -0.000 0.000 -0.275) 0.275 3.441 ( -0.000 0.000 -12.425) 12.425 4.972 ( 0.000 0.000 6.502) 6.502 5.837 ( 0.000 0.000 -0.864) 0.864 8.618 ( 0.000 0.000 0.095) 0.095 8.618 ( 0.000 0.000 0.095) 0.095 9.081 ( 0.000 0.000 -0.047) 0.047 9.081 ( 0.000 0.000 -0.047) 0.047 9.657 ( -0.000 -0.000 0.194) 0.194 13.422 ( 0.000 0.000 -0.134) 0.134 14.358 ( -0.000 -0.000 -0.200) 0.200 14.358 ( 0.000 -0.000 -0.200) 0.200 14.513 ( 0.000 0.000 0.263) 0.263 14.513 ( 0.000 0.000 0.263) 0.263 15.739 ( 0.000 0.000 6.451) 6.451 16.580 ( 0.000 0.000 -1.403) 1.403 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 21.459 0.000 6.209) 22.339 0.856 ( 8.900 0.000 13.492) 16.163 1.103 ( 17.737 0.000 3.332) 18.048 1.713 ( 5.084 0.000 -3.085) 5.946 1.914 ( 21.035 0.000 2.101) 21.139 3.031 ( 2.195 0.000 -0.319) 2.218 3.092 ( 3.773 0.000 0.764) 3.849 3.175 ( -0.819 0.000 -0.354) 0.893 3.234 ( 7.174 0.000 -2.896) 7.736 3.524 ( 8.121 0.000 -10.589) 13.344 4.510 ( -27.389 0.000 12.072) 29.931 5.719 ( -10.766 0.000 -0.025) 10.766 8.749 ( 12.722 0.000 0.107) 12.722 9.214 ( 13.006 0.000 -0.055) 13.006 9.291 ( 18.259 0.000 1.388) 18.312 9.642 ( -0.757 0.000 0.374) 0.845 9.831 ( 82.853 0.000 -23.530) 86.130 13.388 ( -2.997 0.000 -0.505) 3.039 14.203 ( -18.024 0.000 7.340) 19.461 14.318 ( -3.968 0.000 -0.155) 3.971 14.487 ( -2.600 0.000 0.217) 2.609 14.625 ( 10.725 0.000 9.612) 14.402 15.678 ( -1.936 0.000 -13.180) 13.321 16.516 ( -6.014 0.000 -1.135) 6.121 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 8.227 0.000 7.931) 11.427 1.277 ( 21.568 0.000 2.867) 21.757 1.689 ( 30.747 0.000 -2.816) 30.876 1.842 ( 7.122 0.000 -1.938) 7.380 2.404 ( 26.297 0.000 5.537) 26.873 3.090 ( 3.227 0.000 0.216) 3.234 3.143 ( 3.158 0.000 -1.414) 3.460 3.155 ( -0.831 0.000 -0.890) 1.217 3.418 ( 8.156 0.000 -1.400) 8.275 3.719 ( 8.409 0.000 -5.824) 10.229 4.134 ( -8.566 0.000 5.019) 9.928 5.451 ( -14.803 0.000 1.508) 14.880 9.112 ( 22.730 0.000 0.128) 22.731 9.460 ( -6.222 0.000 3.796) 7.289 9.588 ( 23.668 0.000 -0.065) 23.668 9.851 ( 23.239 0.000 0.880) 23.256 11.199 ( 51.110 0.000 -18.985) 54.522 13.314 ( -4.534 0.000 -0.205) 4.539 13.674 ( -30.663 0.000 13.984) 33.701 14.198 ( -7.987 0.000 -0.029) 7.987 14.409 ( -5.030 0.000 0.084) 5.031 14.861 ( 11.729 0.000 15.591) 19.510 15.744 ( 6.555 0.000 -28.213) 28.965 16.351 ( -9.915 0.000 -2.587) 10.246 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 16.578 0.000 3.886) 17.027 1.666 ( 16.836 0.000 1.112) 16.873 1.981 ( 6.372 0.000 -0.812) 6.423 2.225 ( 21.066 0.000 -4.276) 21.496 2.914 ( 22.488 0.000 6.553) 23.424 3.100 ( -1.809 0.000 0.443) 1.863 3.198 ( 4.559 0.000 -1.051) 4.679 3.232 ( 4.870 0.000 -1.491) 5.093 3.524 ( 3.432 0.000 0.975) 3.568 3.752 ( -1.084 0.000 -4.250) 4.386 4.234 ( 14.267 0.000 -2.520) 14.487 5.162 ( -12.936 0.000 2.469) 13.169 9.212 ( -17.636 0.000 4.069) 18.100 9.631 ( 27.920 0.000 0.141) 27.920 10.140 ( 30.417 0.000 -0.054) 30.418 10.317 ( 21.262 0.000 1.409) 21.308 11.971 ( 27.613 0.000 -6.582) 28.386 12.998 ( -26.775 0.000 10.460) 28.745 13.325 ( -1.249 0.000 -4.504) 4.674 13.996 ( -12.057 0.000 0.152) 12.058 14.287 ( -7.050 0.000 -0.115) 7.051 15.095 ( 11.491 0.000 14.930) 18.840 15.817 ( -2.187 0.000 -13.635) 13.809 16.152 ( -8.269 0.000 -10.433) 13.313 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 19.852 0.000 2.759) 20.043 1.952 ( 11.653 0.000 0.134) 11.654 2.091 ( 4.509 0.000 -0.024) 4.509 2.510 ( 7.728 0.000 -4.705) 9.047 3.056 ( -2.306 0.000 0.172) 2.313 3.204 ( 4.678 0.000 4.505) 6.494 3.274 ( -1.082 0.000 -0.438) 1.168 3.294 ( 4.627 0.000 -0.639) 4.670 3.656 ( 9.663 0.000 0.247) 9.666 3.828 ( 9.610 0.000 -5.441) 11.044 4.544 ( 14.949 0.000 -2.536) 15.163 4.968 ( -5.648 0.000 2.246) 6.078 8.773 ( -24.792 0.000 1.807) 24.858 10.197 ( 27.262 0.000 0.141) 27.263 10.688 ( 15.563 0.000 0.734) 15.580 10.783 ( 32.752 0.000 -0.019) 32.752 12.332 ( 5.213 0.000 4.753) 7.055 12.559 ( -11.898 0.000 -0.047) 11.898 13.395 ( 7.642 0.000 -5.429) 9.375 13.713 ( -16.001 0.000 0.347) 16.005 14.132 ( -8.147 0.000 -0.340) 8.155 15.312 ( 9.480 0.000 14.458) 17.289 15.631 ( -13.941 0.000 -0.677) 13.957 16.049 ( -3.205 0.000 -15.342) 15.674 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 19.310 0.000 3.220) 19.577 2.137 ( 6.409 0.000 -0.208) 6.413 2.164 ( 3.071 0.000 0.219) 3.078 2.586 ( 1.176 0.000 -4.523) 4.674 3.012 ( -1.923 0.000 0.138) 1.928 3.145 ( -7.800 0.000 0.846) 7.846 3.251 ( -0.906 0.000 -1.660) 1.891 3.375 ( 3.291 0.000 -0.435) 3.320 3.804 ( 4.207 0.000 1.031) 4.332 4.084 ( 12.957 0.000 -4.810) 13.821 4.802 ( 10.211 0.000 -2.024) 10.410 4.939 ( 1.890 0.000 1.370) 2.335 8.282 ( -22.087 0.000 -2.376) 22.214 10.688 ( 20.470 0.000 0.147) 20.471 10.947 ( 10.217 0.000 0.228) 10.220 11.428 ( 30.396 0.000 -0.002) 30.396 12.164 ( -10.835 0.000 3.200) 11.298 12.577 ( 3.566 0.000 0.675) 3.630 13.359 ( -18.822 0.000 0.533) 18.830 13.599 ( 11.221 0.000 -4.288) 12.012 13.972 ( -7.244 0.000 -0.544) 7.265 15.322 ( -13.447 0.000 -0.045) 13.447 15.471 ( 4.046 0.000 14.162) 14.729 15.996 ( -1.906 0.000 -11.213) 11.374 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 0.876 0.000 0.704) 1.124 2.235 ( 2.276 0.000 -0.760) 2.399 2.310 ( 11.084 0.000 5.222) 12.252 2.593 ( -0.150 0.000 -3.996) 3.999 2.977 ( -6.800 0.000 -2.008) 7.090 2.984 ( -0.776 0.000 0.162) 0.793 3.235 ( -0.524 0.000 -2.705) 2.755 3.421 ( 1.184 0.000 -0.334) 1.230 3.845 ( 0.592 0.000 1.310) 1.438 4.275 ( 5.160 0.000 -5.037) 7.211 4.943 ( 3.585 0.000 -1.647) 3.945 4.988 ( 1.778 0.000 0.556) 1.863 7.957 ( -8.790 0.000 -5.369) 10.300 10.981 ( 7.790 0.000 0.162) 7.792 11.092 ( 3.859 0.000 0.232) 3.866 11.944 ( 17.685 0.000 -0.107) 17.685 12.010 ( -4.059 0.000 0.685) 4.116 12.620 ( 0.957 0.000 2.352) 2.539 13.003 ( -13.569 0.000 0.757) 13.590 13.785 ( 5.735 0.000 -2.894) 6.424 13.862 ( -3.084 0.000 -0.675) 3.157 15.102 ( -6.551 0.000 -0.768) 6.596 15.518 ( 0.749 0.000 12.257) 12.280 15.977 ( -0.200 0.000 -6.964) 6.967 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 8.905 8.905 6.656) 14.244 0.897 ( 0.015 0.015 11.575) 11.575 1.460 ( 26.352 26.352 -0.677) 37.274 1.789 ( 6.256 6.256 -3.893) 9.666 2.079 ( 15.526 15.526 4.734) 22.462 3.034 ( -3.129 -3.129 -0.476) 4.451 3.063 ( 2.707 2.707 -0.479) 3.858 3.262 ( 6.693 6.693 -0.451) 9.476 3.341 ( 7.505 7.505 -0.059) 10.615 3.557 ( 4.456 4.456 -11.041) 12.713 4.328 ( -13.800 -13.800 10.237) 22.038 5.632 ( -8.374 -8.374 0.549) 11.856 8.623 ( 0.031 0.031 0.632) 0.634 8.999 ( -4.266 -4.266 0.444) 6.049 9.613 ( -2.479 -2.479 0.813) 3.598 9.760 ( 27.851 27.851 1.542) 39.418 10.633 ( 55.689 55.689 -23.612) 82.220 13.342 ( -4.238 -4.238 -0.973) 6.072 14.064 ( -17.222 -17.222 13.763) 27.975 14.199 ( -7.986 -7.986 0.051) 11.293 14.352 ( -7.702 -7.702 0.333) 10.897 14.814 ( 12.536 12.536 14.546) 22.932 15.762 ( 8.266 8.266 -26.328) 28.807 16.465 ( -4.681 -4.681 -1.590) 6.808 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 9.544 3.774 6.466) 12.130 1.129 ( 21.831 -5.552 3.327) 22.770 1.936 ( 8.309 8.714 -2.781) 12.357 1.994 ( 24.817 21.181 -2.302) 32.708 2.477 ( 22.584 7.379 5.894) 24.479 2.993 ( -0.894 -5.378 -1.536) 5.664 3.135 ( 4.275 3.181 -0.637) 5.367 3.353 ( 2.243 9.262 1.417) 9.635 3.487 ( 6.136 7.852 -1.680) 10.106 3.715 ( 8.669 -0.221 -6.296) 10.717 4.107 ( -4.892 -2.155 3.447) 6.360 5.407 ( -13.178 -4.469 1.736) 14.023 8.823 ( 17.974 -19.224 0.549) 26.324 9.064 ( 9.449 -23.545 1.411) 25.409 9.519 ( -6.696 -2.982 1.400) 7.463 10.323 ( 26.477 27.028 2.103) 37.894 11.616 ( 39.714 32.281 -14.191) 53.109 13.235 ( -6.270 -7.533 -1.084) 9.861 13.571 ( -27.422 -10.059 13.522) 32.187 14.025 ( -10.010 -14.306 0.710) 17.474 14.207 ( -7.222 -14.251 0.260) 15.979 15.067 ( 12.570 15.492 15.628) 25.342 15.937 ( 5.652 12.475 -23.702) 27.374 16.359 ( -4.309 2.988 -8.033) 9.593 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 16.621 4.392 3.389) 17.522 1.560 ( 19.749 -6.194 1.219) 20.734 2.097 ( 7.466 10.513 -1.099) 12.941 2.423 ( 16.672 15.225 -2.982) 22.774 2.928 ( 19.999 1.410 5.646) 20.828 2.989 ( 0.378 -5.822 -1.683) 6.072 3.230 ( 5.147 3.362 -0.633) 6.180 3.377 ( -0.050 7.141 1.677) 7.336 3.571 ( 3.156 5.516 -0.838) 6.410 3.793 ( 1.893 4.498 -4.686) 6.766 4.233 ( 14.371 0.110 -2.160) 14.532 5.139 ( -12.448 -2.383 2.503) 12.919 9.155 ( -9.343 -9.107 4.412) 13.773 9.287 ( 25.283 -27.699 0.060) 37.502 9.496 ( 13.343 -32.236 -0.304) 34.889 10.796 ( 20.477 19.193 1.653) 28.114 12.236 ( 22.256 21.520 -3.673) 31.176 12.976 ( -20.832 -2.213 7.989) 22.421 13.212 ( -4.174 -10.355 -4.876) 12.183 13.788 ( -13.561 -17.876 0.809) 22.452 14.053 ( -7.995 -17.187 0.216) 18.957 15.322 ( 12.604 18.394 14.008) 26.333 15.887 ( -9.692 0.784 -4.037) 10.529 16.340 ( 1.158 19.530 -18.629) 27.015 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 19.554 3.992 2.505) 20.114 1.899 ( 13.672 -3.220 -0.039) 14.046 2.228 ( 5.510 12.556 0.214) 13.713 2.646 ( 6.011 10.878 -3.683) 12.963 2.984 ( -0.699 -4.545 -1.357) 4.794 3.197 ( 5.051 -0.173 3.257) 6.013 3.336 ( 4.014 3.255 0.169) 5.171 3.349 ( -1.599 5.177 1.092) 5.527 3.668 ( 6.863 1.240 -1.440) 7.121 3.918 ( 10.842 8.881 -4.683) 14.776 4.544 ( 14.987 0.193 -2.094) 15.134 4.946 ( -5.837 -2.107 2.237) 6.597 8.779 ( -23.385 0.265 1.823) 23.457 9.835 ( 27.418 -31.481 0.053) 41.747 9.888 ( 21.445 -47.205 0.487) 51.850 11.158 ( 15.966 5.536 0.778) 16.916 12.491 ( 0.513 13.325 5.799) 14.541 12.656 ( -6.341 7.261 -0.970) 9.689 13.222 ( 2.830 -16.075 -6.077) 17.417 13.482 ( -16.605 -19.937 0.677) 25.955 13.903 ( -5.868 -15.560 -0.020) 16.630 15.556 ( 8.342 18.503 11.994) 23.576 15.638 ( -11.789 1.489 1.686) 12.002 16.343 ( -1.210 24.510 -15.281) 28.909 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 18.708 3.331 2.901) 19.222 2.110 ( 7.521 -1.184 -0.867) 7.663 2.317 ( 3.354 14.126 0.801) 14.541 2.712 ( 1.592 10.331 -3.661) 11.076 2.958 ( -1.639 -3.457 -1.396) 4.072 3.169 ( -6.458 1.609 0.091) 6.656 3.308 ( -1.129 4.796 0.120) 4.929 3.409 ( 2.748 3.192 -0.034) 4.212 3.792 ( 4.131 -1.107 0.056) 4.277 4.168 ( 12.040 8.016 -4.314) 15.095 4.804 ( 10.266 0.257 -1.657) 10.402 4.911 ( 1.632 -2.679 1.369) 3.423 8.309 ( -21.265 2.366 -2.168) 21.506 10.285 ( 16.778 -47.347 0.433) 50.234 10.345 ( 22.008 -30.681 0.186) 37.758 11.450 ( 12.833 -13.724 0.589) 18.799 12.388 ( -3.805 19.679 2.481) 20.197 12.665 ( 2.039 3.016 0.501) 3.675 13.113 ( -17.812 -20.249 1.140) 26.992 13.235 ( -4.966 -29.915 -3.748) 30.555 13.870 ( 2.941 -6.356 -1.079) 7.086 15.351 ( -12.444 2.447 -0.333) 12.687 15.741 ( 6.234 22.210 14.248) 27.114 16.306 ( -1.860 25.665 -11.520) 28.193 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 2.304 -0.779 -1.258) 2.739 2.323 ( 8.936 6.333 3.143) 11.395 2.369 ( 2.675 11.227 2.230) 11.755 2.729 ( 0.075 11.223 -2.912) 11.595 2.935 ( -0.153 -3.094 -1.707) 3.537 3.016 ( -6.604 3.143 -2.135) 7.619 3.294 ( -0.417 4.773 -0.724) 4.845 3.448 ( 1.016 2.602 -0.051) 2.793 3.835 ( 0.722 -0.942 0.466) 1.275 4.346 ( 4.807 6.779 -4.451) 9.428 4.945 ( 3.604 0.318 -1.344) 3.860 4.958 ( 1.781 -2.922 0.624) 3.479 7.995 ( -8.510 3.424 -5.005) 10.450 10.524 ( 6.277 -42.792 0.101) 43.250 10.669 ( 8.882 -28.042 0.327) 29.417 11.644 ( 5.395 -30.063 0.955) 30.559 12.409 ( 5.485 24.572 0.488) 25.182 12.708 ( 1.802 4.328 1.783) 5.016 12.765 ( -14.270 -17.072 0.932) 22.270 13.108 ( -5.290 -46.071 -2.262) 46.429 13.955 ( 3.333 -3.009 -1.353) 4.690 15.162 ( -5.337 5.890 -0.745) 7.984 15.817 ( 1.655 23.873 13.578) 27.514 16.282 ( -0.518 25.512 -8.931) 27.035 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 10.625 10.625 3.983) 15.545 1.193 ( 11.876 11.876 3.463) 17.148 2.137 ( 10.706 10.706 -4.021) 15.665 2.407 ( 18.390 18.390 0.118) 26.007 2.699 ( 13.999 13.999 4.358) 20.272 2.919 ( -2.004 -2.004 -2.306) 3.654 3.216 ( 4.640 4.640 -0.675) 6.596 3.454 ( 1.644 1.644 4.705) 5.248 3.708 ( 2.534 2.534 -9.155) 9.832 3.746 ( 12.014 12.014 0.181) 16.991 4.086 ( 1.748 1.748 -0.118) 2.475 5.270 ( -8.965 -8.965 2.253) 12.878 8.589 ( -2.174 -2.174 1.196) 3.299 8.715 ( -10.050 -10.050 1.180) 14.262 9.418 ( -7.674 -7.674 1.683) 10.983 10.772 ( 16.529 16.529 3.195) 23.594 12.247 ( 27.842 27.842 -6.170) 39.855 13.030 ( -12.191 -12.191 -2.562) 17.430 13.309 ( -13.851 -13.851 8.924) 21.525 13.706 ( -16.691 -16.691 0.510) 23.609 13.944 ( -11.517 -11.517 0.907) 16.312 15.397 ( 16.651 16.651 13.971) 27.380 15.999 ( -5.270 -5.270 -4.604) 8.760 16.559 ( 13.599 13.599 -22.105) 29.300 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 16.029 10.273 2.583) 19.213 1.527 ( 18.979 3.894 1.824) 19.460 2.351 ( 10.223 13.591 -2.410) 17.176 2.706 ( 10.388 10.643 0.500) 14.881 2.892 ( 2.367 -2.307 0.120) 3.308 3.013 ( 13.021 6.514 -0.064) 14.559 3.314 ( 4.988 4.663 -0.790) 6.874 3.450 ( -1.218 1.432 4.458) 4.838 3.714 ( -0.312 6.110 -6.574) 8.981 3.970 ( 8.749 13.264 -2.061) 16.022 4.254 ( 14.311 2.521 -1.514) 14.610 5.065 ( -10.592 -5.001 2.556) 11.989 8.667 ( 4.906 -29.871 1.695) 30.319 8.724 ( 14.228 -23.314 0.778) 27.324 9.189 ( -15.346 -7.611 1.513) 17.197 10.981 ( 4.938 -0.305 3.182) 5.882 12.652 ( 5.411 11.933 -0.331) 13.107 12.797 ( -4.977 -11.879 0.935) 12.913 13.097 ( -5.979 2.409 -2.416) 6.884 13.363 ( -16.865 -23.224 0.939) 28.717 13.740 ( -8.556 -13.376 0.929) 15.906 15.719 ( 13.748 18.399 11.326) 25.609 15.835 ( -8.547 -3.228 0.667) 9.160 16.775 ( 7.047 20.027 -18.342) 28.056 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 18.602 9.014 2.150) 20.782 1.889 ( 15.821 2.990 0.187) 16.103 2.538 ( 8.127 16.785 0.152) 18.649 2.811 ( 2.116 2.031 -2.262) 3.704 2.965 ( 3.187 4.659 -0.629) 5.680 3.209 ( 5.062 1.586 0.886) 5.378 3.406 ( 2.584 3.722 0.621) 4.573 3.440 ( 1.465 3.747 0.864) 4.115 3.717 ( 1.450 3.730 -4.298) 5.873 4.164 ( 10.931 14.682 -2.861) 18.527 4.564 ( 14.932 2.135 -1.091) 15.123 4.885 ( -6.238 -3.861 2.169) 7.650 8.760 ( -15.827 -4.023 2.350) 16.498 8.919 ( 9.869 -46.044 -0.097) 47.090 9.120 ( 22.591 -35.769 0.039) 42.306 11.010 ( -1.339 -16.723 1.786) 16.872 12.464 ( -12.586 -27.291 -1.976) 30.118 12.757 ( -10.439 0.578 3.712) 11.094 13.018 ( -4.841 -6.534 0.453) 8.144 13.121 ( -5.592 -0.304 -2.463) 6.118 13.643 ( 0.232 -10.961 -0.449) 10.972 15.610 ( -10.238 -0.648 -0.211) 10.260 16.014 ( 12.249 22.096 12.317) 28.107 16.849 ( 0.895 23.041 -13.399) 26.669 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 14.782 6.448 1.568) 16.204 2.144 ( 11.805 5.613 -0.258) 13.074 2.672 ( 5.142 19.656 1.431) 20.368 2.850 ( 1.984 0.001 -2.779) 3.414 2.987 ( -0.507 8.726 -1.274) 8.833 3.214 ( -3.730 3.150 -0.907) 4.966 3.407 ( -0.796 4.678 1.453) 4.963 3.492 ( 2.158 4.538 -0.572) 5.058 3.773 ( 3.045 -0.248 -2.191) 3.759 4.385 ( 10.045 12.855 -2.853) 16.562 4.821 ( 9.334 1.023 -0.492) 9.403 4.835 ( 1.677 -4.051 0.989) 4.494 8.344 ( -19.578 -0.636 -1.689) 19.661 9.267 ( 19.476 -50.984 0.750) 54.582 9.601 ( 23.383 -40.241 0.180) 46.542 10.937 ( -5.928 -32.890 0.861) 33.431 12.218 ( -11.732 -41.772 -1.536) 43.415 12.459 ( -15.050 -22.869 1.180) 27.402 12.950 ( -5.335 4.019 0.697) 6.716 12.993 ( -4.090 11.132 0.841) 11.889 13.718 ( 5.108 -9.502 -1.485) 10.889 15.431 ( -7.106 5.748 -0.501) 9.154 16.214 ( 7.476 22.903 12.546) 27.164 16.839 ( -1.198 24.636 -10.527) 26.818 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 2.550 5.014 -1.697) 5.875 2.429 ( 10.144 6.521 3.077) 12.445 2.739 ( 1.342 21.825 1.396) 21.911 2.881 ( 0.845 -1.429 -3.343) 3.733 2.959 ( -2.065 9.249 1.028) 9.532 3.123 ( -3.251 8.159 -3.812) 9.575 3.392 ( -0.505 4.600 0.996) 4.734 3.521 ( 0.726 4.435 -0.209) 4.499 3.813 ( 0.890 -1.066 -1.497) 2.042 4.533 ( 4.017 11.280 -2.830) 12.304 4.871 ( 1.670 -5.662 0.697) 5.944 4.964 ( 3.604 1.784 -0.667) 4.077 8.055 ( -7.877 0.373 -3.859) 8.780 9.608 ( 11.385 -44.986 0.129) 46.404 9.977 ( 11.311 -38.447 0.375) 40.078 10.796 ( -6.047 -50.794 1.079) 51.164 12.020 ( -6.393 -53.742 -1.277) 54.136 12.239 ( -5.851 -26.221 0.909) 26.881 12.824 ( -3.993 0.313 0.968) 4.121 12.974 ( -0.078 22.117 0.828) 22.133 13.795 ( 2.054 -12.208 -1.426) 12.461 15.334 ( -2.399 10.877 -0.747) 11.163 16.312 ( 2.339 23.355 12.607) 26.643 16.819 ( -0.583 25.141 -9.171) 26.767 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 14.706 14.706 2.074) 20.901 1.715 ( 13.853 13.853 1.611) 19.658 2.616 ( 12.572 12.572 -3.468) 18.114 2.798 ( 0.289 0.289 -2.382) 2.417 2.935 ( 5.901 5.901 6.226) 10.412 3.169 ( 7.222 7.222 -3.677) 10.855 3.410 ( 4.768 4.768 -0.498) 6.761 3.473 ( 1.237 1.237 4.227) 4.575 3.790 ( 1.753 1.753 -8.238) 8.603 4.259 ( 12.909 12.909 0.199) 18.257 4.371 ( 10.513 10.513 -1.764) 14.972 4.939 ( -7.311 -7.311 2.433) 10.622 8.194 ( -15.590 -15.590 0.948) 22.068 8.429 ( -5.622 -5.622 0.783) 7.990 8.984 ( -13.564 -13.564 1.650) 19.253 10.856 ( -9.990 -9.990 3.230) 14.492 12.303 ( -23.858 -23.858 -2.362) 33.823 12.841 ( -26.263 -26.263 0.648) 37.147 13.009 ( 11.360 11.360 4.713) 16.743 13.226 ( 6.118 6.118 -4.690) 9.842 13.501 ( -10.248 -10.248 0.965) 14.525 15.709 ( -5.493 -5.493 -0.227) 7.771 16.114 ( 17.326 17.326 11.397) 27.023 17.087 ( 10.722 10.722 -14.317) 20.854 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 16.914 13.025 1.945) 21.436 2.027 ( 15.637 10.495 0.489) 18.839 2.808 ( 1.176 -0.124 -3.051) 3.272 2.858 ( 11.197 14.224 -1.239) 18.144 3.057 ( 5.605 2.959 4.610) 7.837 3.270 ( 2.942 4.016 -3.791) 6.257 3.490 ( 2.001 4.598 1.765) 5.316 3.510 ( 3.122 3.525 0.698) 4.760 3.801 ( -0.098 3.954 -6.236) 7.385 4.473 ( 9.799 15.255 -0.950) 18.156 4.645 ( 13.908 5.963 -0.428) 15.138 4.795 ( -6.007 -4.943 1.779) 7.980 8.048 ( -0.037 -36.689 0.383) 36.691 8.488 ( 10.466 -23.562 0.542) 25.787 8.660 ( -16.358 -10.254 1.053) 19.335 10.626 ( -13.122 -18.844 1.852) 23.037 11.823 ( -23.601 -33.084 -1.523) 40.668 12.298 ( -26.355 -32.041 0.673) 41.493 13.140 ( -4.335 5.077 0.438) 6.690 13.235 ( 0.390 7.799 1.670) 7.985 13.426 ( 2.585 -10.797 -1.639) 11.222 15.618 ( -3.244 1.739 -0.459) 3.709 16.419 ( 12.747 17.760 10.705) 24.341 17.222 ( 3.351 13.776 -10.906) 17.887 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 10.276 10.515 -0.153) 14.704 2.324 ( 15.693 11.124 1.206) 19.274 2.844 ( 2.086 0.549 -3.025) 3.716 3.034 ( 5.408 13.243 3.656) 14.765 3.159 ( 4.482 8.808 0.697) 9.907 3.299 ( 0.409 5.031 -3.961) 6.416 3.499 ( -0.656 4.553 2.217) 5.106 3.572 ( 2.555 3.676 -1.262) 4.651 3.801 ( 0.134 2.960 -3.982) 4.964 4.651 ( 6.693 10.639 -0.213) 12.571 4.726 ( 0.647 -3.183 0.249) 3.258 4.892 ( 9.651 5.061 -0.263) 10.901 8.019 ( -8.544 -38.924 -0.887) 39.860 8.512 ( 9.248 -16.658 0.847) 19.072 8.824 ( 20.021 -34.941 0.082) 40.271 10.282 ( -22.174 -28.626 0.553) 36.214 11.360 ( -22.071 -41.132 -0.628) 46.684 11.845 ( -17.134 -35.420 0.903) 39.356 12.928 ( -11.298 -4.248 -0.038) 12.070 13.309 ( 3.427 14.122 1.865) 14.651 13.469 ( 1.081 -15.288 -1.578) 15.407 15.580 ( -0.683 8.785 -0.773) 8.845 16.623 ( 7.459 17.328 10.480) 21.580 17.250 ( 0.052 15.821 -8.900) 18.153 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 2.869 10.814 -1.579) 11.299 2.595 ( 8.990 9.842 1.553) 13.420 2.876 ( 0.887 1.131 -2.814) 3.160 3.065 ( -1.515 5.376 4.944) 7.459 3.213 ( 1.101 20.941 0.765) 20.984 3.318 ( 1.319 9.573 -4.952) 10.858 3.477 ( -1.066 3.949 1.903) 4.511 3.610 ( 1.092 4.057 -1.129) 4.351 3.804 ( 0.073 0.477 -3.026) 3.065 4.716 ( 1.445 -5.110 1.325) 5.474 4.796 ( 2.987 9.802 -1.810) 10.406 5.026 ( 3.420 4.459 -0.122) 5.621 7.827 ( -6.336 -28.068 -1.621) 28.820 8.898 ( 22.082 -22.017 -0.091) 31.183 9.193 ( 12.716 -37.924 0.103) 39.999 9.765 ( -24.875 -46.532 -0.005) 52.763 10.987 ( -12.171 -46.992 0.085) 48.543 11.629 ( -4.846 -34.512 1.145) 34.870 12.756 ( -4.808 -6.797 0.303) 8.331 13.355 ( 1.116 15.432 1.184) 15.518 13.477 ( 0.043 -19.089 -1.447) 19.144 15.578 ( 0.109 12.677 -0.916) 12.711 16.721 ( 2.379 16.990 10.430) 20.077 17.244 ( -0.293 16.726 -8.022) 18.552 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 15.239 15.239 1.844) 21.630 2.283 ( 13.865 13.865 0.362) 19.611 2.826 ( 1.940 1.940 -3.281) 4.277 3.108 ( 11.394 11.394 -3.740) 16.542 3.119 ( 3.699 3.699 5.784) 7.799 3.342 ( 2.986 2.986 -4.230) 5.977 3.557 ( 1.943 1.943 3.079) 4.126 3.602 ( 5.110 5.110 1.058) 7.303 3.858 ( 1.526 1.526 -6.105) 6.475 4.670 ( -5.197 -5.197 2.069) 7.635 4.747 ( 10.949 10.949 -0.015) 15.485 4.823 ( 9.896 9.896 -1.182) 14.045 7.475 ( -20.162 -20.162 0.079) 28.513 8.193 ( -5.204 -5.204 0.124) 7.360 8.397 ( -14.254 -14.254 0.947) 20.180 10.289 ( -15.738 -15.738 1.760) 22.326 11.178 ( -30.553 -30.553 -0.599) 43.212 11.621 ( -33.431 -33.431 0.229) 47.279 13.092 ( -10.528 -10.528 0.212) 14.890 13.191 ( -7.329 -7.329 -1.763) 10.514 13.428 ( 7.523 7.523 1.934) 10.814 15.679 ( 4.057 4.057 -0.821) 5.795 16.720 ( 12.082 12.082 9.456) 19.529 17.414 ( 5.874 5.874 -8.758) 12.072 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 9.805 13.425 -0.117) 16.624 2.573 ( 14.667 13.278 1.351) 19.831 2.878 ( 2.835 2.680 -2.735) 4.765 3.174 ( 1.273 4.725 4.674) 6.767 3.353 ( 11.364 7.336 -2.922) 13.839 3.402 ( 4.460 5.012 -3.662) 7.643 3.574 ( -0.302 2.488 2.591) 3.605 3.687 ( 2.901 8.270 1.242) 8.851 3.865 ( -0.767 2.659 -4.706) 5.460 4.576 ( -3.279 -6.683 1.385) 7.571 4.928 ( 7.316 11.583 -0.536) 13.711 5.021 ( 8.402 7.458 -0.289) 11.239 7.193 ( -9.768 -37.440 -0.069) 38.694 8.213 ( -0.435 -16.404 0.172) 16.411 8.259 ( 10.300 -20.060 -0.109) 22.550 9.878 ( -27.813 -11.631 1.101) 30.167 10.604 ( -26.075 -33.384 0.324) 42.361 11.065 ( -18.917 -41.120 0.519) 45.265 12.803 ( -14.791 -7.446 -0.271) 16.562 13.094 ( -3.695 -20.614 -1.220) 20.978 13.547 ( 4.253 8.979 1.677) 10.076 15.764 ( 3.887 8.888 -1.105) 9.763 16.908 ( 6.722 11.096 8.692) 15.616 17.483 ( 1.558 7.796 -7.368) 10.839 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 3.003 13.249 -1.221) 13.640 2.819 ( 8.155 12.198 0.797) 14.695 2.922 ( 1.214 3.206 -1.422) 3.711 3.161 ( -1.922 5.516 4.074) 7.121 3.448 ( 2.678 5.049 -2.684) 6.314 3.549 ( -1.351 3.248 2.057) 4.075 3.600 ( 8.538 11.032 -1.229) 14.004 3.707 ( -1.176 9.388 -0.030) 9.462 3.833 ( -1.829 2.047 -3.556) 4.492 4.547 ( -0.087 -9.221 0.889) 9.264 5.034 ( 2.875 11.327 -0.614) 11.702 5.138 ( 2.997 6.424 -0.054) 7.089 7.044 ( -4.407 -43.177 0.072) 43.401 8.437 ( 20.275 -29.609 -0.954) 35.898 8.501 ( 9.592 -29.842 -0.382) 31.348 9.216 ( -32.553 -5.922 0.199) 33.088 10.181 ( -13.305 -32.218 1.190) 34.877 10.857 ( -3.868 -41.505 1.349) 41.706 12.575 ( -6.443 -10.341 -0.177) 12.185 13.041 ( -1.425 -23.526 -1.237) 23.601 13.603 ( 1.324 9.360 1.421) 9.560 15.821 ( 1.550 11.021 -1.242) 11.199 16.996 ( 2.112 10.469 8.351) 13.557 17.497 ( 0.164 8.764 -6.727) 11.049 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 9.704 9.704 -0.059) 13.723 2.844 ( 13.081 13.081 1.647) 18.572 2.942 ( 3.427 3.427 -2.046) 5.261 3.275 ( 4.207 4.207 3.931) 7.131 3.479 ( 3.875 3.875 -2.733) 6.123 3.496 ( 7.566 7.566 -3.716) 11.326 3.604 ( 0.582 0.582 2.657) 2.781 3.861 ( 7.845 7.845 1.853) 11.247 3.891 ( -0.198 -0.198 -4.315) 4.324 4.449 ( -5.540 -5.540 0.912) 7.887 5.122 ( 7.577 7.577 -0.256) 10.719 5.171 ( 6.700 6.700 -0.299) 9.480 6.573 ( -23.818 -23.818 0.365) 33.686 7.936 ( -8.029 -8.029 -0.907) 11.391 8.023 ( -4.365 -4.365 -0.592) 6.201 9.690 ( -13.179 -13.179 2.271) 18.776 10.032 ( -22.998 -22.998 1.197) 32.547 10.288 ( -30.373 -30.373 0.130) 42.954 12.639 ( -11.673 -11.673 -0.383) 16.513 12.694 ( -14.236 -14.236 -1.021) 20.159 13.683 ( 4.658 4.658 1.621) 6.784 15.920 ( 6.293 6.293 -1.407) 9.010 17.077 ( 5.870 5.870 7.442) 11.149 17.584 ( 2.833 2.833 -6.277) 7.446 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( 2.878 9.855 -0.368) 10.273 2.992 ( 1.647 3.373 -0.129) 3.756 3.070 ( 7.308 12.072 1.091) 14.154 3.306 ( -0.706 8.276 3.723) 9.102 3.535 ( 2.107 4.500 -2.031) 5.368 3.600 ( -0.665 2.001 1.980) 2.892 3.682 ( 8.279 1.629 -2.483) 8.796 3.852 ( -3.496 0.232 -3.831) 5.192 3.980 ( 3.401 11.936 0.902) 12.444 4.368 ( -2.153 -8.016 0.513) 8.316 5.231 ( 2.962 7.881 -0.299) 8.424 5.266 ( 2.425 5.765 -0.199) 6.257 6.243 ( -8.572 -34.183 0.833) 35.251 7.921 ( 4.051 -17.711 -2.733) 18.372 8.015 ( 1.330 -18.140 -1.071) 18.220 9.248 ( -20.411 4.449 1.901) 20.976 9.704 ( -8.807 -15.388 1.961) 17.838 10.010 ( -2.936 -40.518 1.580) 40.655 12.372 ( -8.230 -9.077 -0.438) 12.260 12.571 ( -2.637 -21.714 -0.853) 21.890 13.742 ( 1.413 4.770 1.562) 5.215 16.007 ( 2.244 7.259 -1.582) 7.761 17.152 ( 1.795 5.345 6.816) 8.845 17.616 ( 0.593 3.533 -5.734) 6.762 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 3.042 3.042 0.991) 4.415 3.044 ( 1.544 1.544 0.729) 2.302 3.267 ( 6.114 6.114 1.935) 8.860 3.428 ( 2.689 2.689 5.686) 6.840 3.627 ( 1.566 1.566 0.631) 2.302 3.646 ( 3.503 3.503 -3.613) 6.131 3.717 ( 3.191 3.191 -2.241) 5.039 3.819 ( -3.462 -3.462 -3.509) 6.024 4.154 ( 5.005 5.005 0.340) 7.086 4.247 ( -3.645 -3.645 0.237) 5.161 5.342 ( 3.025 3.025 -0.287) 4.287 5.351 ( 2.222 2.222 -0.259) 3.153 5.745 ( -13.523 -13.523 1.185) 19.161 7.742 ( -2.057 -2.057 -4.848) 5.653 7.772 ( -6.037 -6.037 -1.624) 8.691 9.299 ( -5.373 -5.373 3.030) 8.180 9.372 ( -12.498 -12.498 2.495) 17.850 9.531 ( -3.591 -3.591 2.247) 5.554 12.238 ( -6.448 -6.448 -0.502) 9.133 12.239 ( -6.610 -6.610 -0.561) 9.365 13.803 ( 1.432 1.432 1.615) 2.591 16.107 ( 2.514 2.514 -1.792) 3.981 17.221 ( 1.598 1.598 6.016) 6.426 17.656 ( 0.843 0.843 -5.216) 5.350 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 -0.000 0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.618 ( -0.000 0.000 0.000) 0.000 3.004 ( 0.000 -0.000 0.000) 0.000 3.004 ( -0.000 -0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.181 ( -0.000 0.000 0.000) 0.000 3.309 ( -0.000 -0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 13.420 ( -0.000 0.000 0.000) 0.000 14.356 ( 0.000 0.000 0.000) 0.000 14.356 ( -0.000 0.000 0.000) 0.000 14.516 ( 0.000 0.000 0.000) 0.000 14.516 ( 0.000 0.000 0.000) 0.000 15.808 ( -0.000 -0.000 0.000) 0.000 16.563 ( -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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 19.177 0.000 0.000) 19.177 1.033 ( 29.391 0.000 0.000) 29.391 1.087 ( -9.987 0.000 0.000) 9.987 1.678 ( 5.623 0.000 0.000) 5.623 1.946 ( 23.540 0.000 0.000) 23.540 3.027 ( 2.279 0.000 0.000) 2.279 3.143 ( -2.430 0.000 -0.000) 2.430 3.158 ( 12.528 0.000 0.000) 12.528 3.171 ( -0.912 0.000 0.000) 0.912 3.416 ( 9.937 0.000 0.000) 9.937 4.624 ( -27.727 0.000 0.000) 27.727 5.719 ( -10.026 0.000 0.000) 10.026 8.750 ( 12.732 0.000 0.000) 12.732 9.213 ( 12.999 0.000 0.000) 12.999 9.306 ( 19.675 0.000 0.000) 19.675 9.626 ( 76.067 0.000 0.000) 76.067 9.646 ( -0.838 0.000 0.000) 0.838 13.383 ( -3.327 0.000 0.000) 3.327 14.256 ( -11.792 0.000 0.000) 11.792 14.317 ( -3.923 0.000 0.000) 3.923 14.489 ( -2.647 0.000 0.000) 2.647 14.725 ( 19.226 0.000 0.000) 19.226 15.568 ( -18.805 0.000 0.000) 18.805 16.503 ( -5.877 0.000 0.000) 5.877 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 4.861 0.000 0.000) 4.861 1.308 ( 20.308 0.000 0.000) 20.308 1.655 ( 30.182 0.000 0.000) 30.182 1.820 ( 7.808 0.000 0.000) 7.808 2.466 ( 27.117 0.000 0.000) 27.117 3.093 ( 4.105 0.000 0.000) 4.105 3.132 ( 1.921 0.000 0.000) 1.921 3.145 ( -1.698 0.000 0.000) 1.698 3.396 ( 9.512 0.000 0.000) 9.512 3.656 ( 11.339 0.000 0.000) 11.339 4.187 ( -13.530 0.000 0.000) 13.530 5.466 ( -14.079 0.000 0.000) 14.079 9.113 ( 22.740 0.000 0.000) 22.740 9.499 ( -5.994 0.000 0.000) 5.994 9.588 ( 23.666 0.000 0.000) 23.666 9.861 ( 24.197 0.000 0.000) 24.197 11.019 ( 56.951 0.000 0.000) 56.951 13.307 ( -3.700 0.000 0.000) 3.700 13.805 ( -32.012 0.000 0.000) 32.012 14.198 ( -7.905 0.000 0.000) 7.905 14.410 ( -5.119 0.000 0.000) 5.119 15.180 ( 22.695 0.000 0.000) 22.695 15.305 ( -4.214 0.000 -0.000) 4.214 16.331 ( -11.059 0.000 0.000) 11.059 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 15.444 0.000 0.000) 15.444 1.678 ( 16.136 0.000 0.000) 16.136 1.972 ( 6.911 0.000 0.000) 6.911 2.182 ( 20.767 0.000 0.000) 20.767 2.985 ( 22.409 0.000 0.000) 22.409 3.105 ( -2.228 0.000 0.000) 2.228 3.187 ( 5.034 0.000 0.000) 5.034 3.215 ( 5.310 0.000 0.000) 5.310 3.528 ( 4.542 0.000 0.000) 4.542 3.712 ( -3.248 0.000 0.000) 3.248 4.208 ( 13.333 0.000 0.000) 13.333 5.187 ( -12.749 0.000 0.000) 12.749 9.254 ( -17.979 0.000 0.000) 17.979 9.633 ( 27.922 0.000 0.000) 27.922 10.139 ( 30.431 0.000 0.000) 30.431 10.332 ( 21.032 0.000 0.000) 21.032 11.908 ( 32.887 0.000 0.000) 32.887 13.117 ( -32.809 0.000 0.000) 32.809 13.261 ( -0.063 0.000 0.000) 0.063 13.998 ( -11.956 0.000 0.000) 11.956 14.286 ( -7.164 0.000 0.000) 7.164 15.362 ( 7.794 0.000 0.000) 7.794 15.536 ( 11.197 0.000 -0.000) 11.197 16.073 ( -13.891 0.000 0.000) 13.891 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 19.732 0.000 0.000) 19.732 1.954 ( 11.279 0.000 0.000) 11.279 2.091 ( 4.821 0.000 0.000) 4.821 2.464 ( 7.666 0.000 0.000) 7.666 3.058 ( -2.363 0.000 0.000) 2.363 3.247 ( 1.878 0.000 0.000) 1.878 3.268 ( -0.865 0.000 0.000) 0.865 3.287 ( 4.769 0.000 0.000) 4.769 3.661 ( 9.574 0.000 0.000) 9.574 3.773 ( 10.556 0.000 0.000) 10.556 4.517 ( 15.195 0.000 0.000) 15.195 4.990 ( -6.013 0.000 0.000) 6.013 8.792 ( -26.705 0.000 0.000) 26.705 10.198 ( 27.262 0.000 0.000) 27.262 10.695 ( 15.175 0.000 0.000) 15.175 10.783 ( 32.771 0.000 0.000) 32.771 12.388 ( 15.571 0.000 0.000) 15.571 12.556 ( -22.583 0.000 0.000) 22.583 13.336 ( 7.937 0.000 0.000) 7.937 13.717 ( -15.901 0.000 0.000) 15.901 14.128 ( -8.264 0.000 0.000) 8.264 15.557 ( 10.473 0.000 0.000) 10.473 15.580 ( -8.049 0.000 -0.000) 8.049 15.838 ( -6.946 0.000 -0.000) 6.946 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 19.917 0.000 0.000) 19.917 2.135 ( 6.725 0.000 0.000) 6.725 2.166 ( 2.711 0.000 0.000) 2.711 2.541 ( 1.377 0.000 0.000) 1.377 3.014 ( -1.917 0.000 0.000) 1.917 3.151 ( -8.967 0.000 0.000) 8.967 3.231 ( -1.860 0.000 0.000) 1.860 3.371 ( 3.370 0.000 0.000) 3.370 3.818 ( 4.585 0.000 0.000) 4.585 4.035 ( 12.810 0.000 0.000) 12.810 4.781 ( 10.478 0.000 0.000) 10.478 4.952 ( 1.378 0.000 0.000) 1.378 8.257 ( -24.180 0.000 0.000) 24.180 10.689 ( 20.476 0.000 0.000) 20.476 10.949 ( 10.114 0.000 0.000) 10.114 11.428 ( 30.385 0.000 0.000) 30.385 12.200 ( -13.206 0.000 0.000) 13.206 12.583 ( 5.307 0.000 0.000) 5.307 13.365 ( -18.723 0.000 0.000) 18.723 13.554 ( 12.147 0.000 0.000) 12.147 13.966 ( -7.337 0.000 0.000) 7.337 15.320 ( -14.115 0.000 0.000) 14.115 15.749 ( 7.976 0.000 0.001) 7.976 15.749 ( -3.693 0.000 -0.001) 3.693 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 0.863 0.000 0.000) 0.863 2.225 ( 2.268 0.000 0.000) 2.268 2.367 ( 12.529 0.000 0.000) 12.529 2.554 ( 0.228 0.000 -0.000) 0.228 2.952 ( -8.620 0.000 0.000) 8.620 2.985 ( -0.765 0.000 0.000) 0.765 3.204 ( -0.733 0.000 0.000) 0.733 3.418 ( 1.211 0.000 0.000) 1.211 3.861 ( 0.550 0.000 0.000) 0.550 4.224 ( 5.106 0.000 0.000) 5.106 4.925 ( 3.692 0.000 0.000) 3.692 4.991 ( 1.456 0.000 0.000) 1.456 7.901 ( -9.601 0.000 0.000) 9.601 10.982 ( 7.796 0.000 0.000) 7.796 11.095 ( 3.930 0.000 0.000) 3.930 11.943 ( 17.587 0.000 0.000) 17.587 12.018 ( -4.721 0.000 0.000) 4.721 12.645 ( 1.319 0.000 0.000) 1.319 13.011 ( -13.438 0.000 0.000) 13.438 13.756 ( 6.204 0.000 0.000) 6.204 13.855 ( -3.122 0.000 0.000) 3.122 15.094 ( -6.758 0.000 0.000) 6.758 15.689 ( -1.826 0.000 0.000) 1.826 15.861 ( 2.900 0.000 -0.000) 2.900 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 7.855 7.855 0.000) 11.108 1.017 ( -3.595 -3.595 0.000) 5.085 1.444 ( 26.338 26.338 0.000) 37.248 1.745 ( 6.152 6.152 0.000) 8.700 2.136 ( 16.617 16.617 0.000) 23.500 3.035 ( -4.381 -4.381 0.000) 6.195 3.058 ( 2.669 2.669 0.000) 3.775 3.265 ( 9.193 9.193 0.000) 13.001 3.340 ( 7.583 7.583 0.000) 10.725 3.428 ( 4.181 4.181 0.000) 5.913 4.427 ( -15.664 -15.664 0.000) 22.152 5.637 ( -7.833 -7.833 0.000) 11.077 8.630 ( 0.265 0.265 0.000) 0.374 9.003 ( -4.067 -4.067 0.000) 5.752 9.622 ( -2.205 -2.205 0.000) 3.118 9.777 ( 28.346 28.346 0.000) 40.087 10.417 ( 57.070 57.070 0.000) 80.709 13.332 ( -4.638 -4.638 0.000) 6.559 14.177 ( -13.004 -13.004 0.000) 18.390 14.199 ( -7.875 -7.875 0.000) 11.138 14.356 ( -7.628 -7.628 0.000) 10.788 15.031 ( 23.066 23.066 0.000) 32.621 15.453 ( -7.700 -7.700 -0.000) 10.889 16.450 ( -5.175 -5.175 0.000) 7.318 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 7.088 2.408 0.000) 7.486 1.163 ( 20.602 -4.881 0.000) 21.172 1.904 ( 9.007 7.528 0.000) 11.739 1.971 ( 24.764 22.169 0.000) 33.238 2.541 ( 22.439 7.263 0.000) 23.586 2.979 ( -1.260 -5.891 0.000) 6.024 3.128 ( 4.211 3.225 0.000) 5.304 3.380 ( 0.531 13.371 0.000) 13.381 3.449 ( 7.690 4.781 0.000) 9.055 3.651 ( 11.849 -0.108 0.000) 11.850 4.145 ( -9.055 -3.650 0.000) 9.762 5.424 ( -12.602 -4.252 0.000) 13.300 8.830 ( 17.840 -18.681 0.000) 25.831 9.078 ( 10.304 -23.954 0.000) 26.076 9.534 ( -6.676 -2.817 0.000) 7.246 10.345 ( 26.496 27.622 0.000) 38.276 11.481 ( 45.028 35.833 0.000) 57.545 13.221 ( -5.782 -8.197 0.000) 10.031 13.699 ( -30.450 -10.591 0.000) 32.240 14.033 ( -9.969 -14.359 0.000) 17.480 14.210 ( -7.273 -13.842 0.000) 15.636 15.398 ( 3.047 8.536 0.000) 9.063 15.507 ( 21.280 24.271 -0.000) 32.279 16.304 ( -8.918 -2.126 0.000) 9.168 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 15.722 3.969 0.000) 16.215 1.573 ( 18.914 -5.874 0.000) 19.805 2.084 ( 8.397 10.054 0.000) 13.099 2.395 ( 16.277 16.514 0.000) 23.187 2.972 ( 0.156 -6.668 0.000) 6.670 2.986 ( 19.882 0.446 0.000) 19.887 3.224 ( 5.290 3.306 0.000) 6.238 3.393 ( -0.005 9.875 0.000) 9.875 3.556 ( 3.501 2.668 0.000) 4.402 3.748 ( 0.781 4.731 0.000) 4.795 4.211 ( 13.737 0.443 0.000) 13.744 5.164 ( -12.314 -2.354 0.000) 12.537 9.204 ( -10.752 -8.237 0.000) 13.544 9.285 ( 26.155 -28.157 0.000) 38.431 9.493 ( 13.747 -32.780 0.000) 35.546 10.814 ( 20.028 19.850 0.000) 28.198 12.201 ( 26.820 23.726 0.000) 35.808 13.088 ( -27.651 -2.193 -0.000) 27.738 13.129 ( -2.361 -12.875 0.000) 13.089 13.796 ( -13.580 -17.647 0.000) 22.267 14.055 ( -8.015 -16.707 0.000) 18.530 15.543 ( 10.199 15.579 0.000) 18.620 15.774 ( 2.249 12.017 0.000) 12.225 16.144 ( -4.318 11.727 0.000) 12.497 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 19.487 3.795 0.000) 19.853 1.898 ( 13.130 -3.224 0.000) 13.520 2.230 ( 6.034 12.689 0.000) 14.051 2.610 ( 5.750 11.788 0.000) 13.115 2.970 ( -0.723 -5.364 0.000) 5.413 3.227 ( 2.992 -0.650 0.000) 3.062 3.341 ( 4.838 3.502 0.000) 5.972 3.356 ( -2.818 5.600 0.000) 6.269 3.654 ( 7.616 -0.294 0.000) 7.622 3.871 ( 11.292 9.661 0.000) 14.860 4.522 ( 15.209 0.649 0.000) 15.223 4.968 ( -6.207 -2.123 0.000) 6.560 8.797 ( -25.280 0.302 0.000) 25.282 9.836 ( 27.464 -31.508 0.000) 41.798 9.893 ( 21.593 -47.238 0.000) 51.939 11.167 ( 15.628 6.156 0.000) 16.796 12.563 ( 9.687 12.232 0.000) 15.603 12.640 ( -16.613 8.854 -0.000) 18.826 13.154 ( 4.164 -16.963 0.000) 17.467 13.489 ( -16.813 -19.823 0.000) 25.993 13.903 ( -6.199 -15.391 0.000) 16.593 15.620 ( -13.161 0.338 0.000) 13.165 15.767 ( 11.250 18.082 0.000) 21.296 16.132 ( 0.094 26.108 -0.000) 26.109 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 19.285 3.206 0.000) 19.549 2.100 ( 7.078 -1.519 0.000) 7.239 2.326 ( 3.548 14.438 0.000) 14.867 2.676 ( 1.801 10.988 0.000) 11.135 2.943 ( -1.614 -4.419 0.000) 4.704 3.163 ( -7.695 1.318 0.000) 7.807 3.310 ( -1.691 5.663 0.000) 5.910 3.409 ( 2.689 3.388 0.000) 4.325 3.795 ( 4.627 -2.078 0.000) 5.072 4.124 ( 11.957 8.559 0.000) 14.705 4.786 ( 10.479 0.632 0.000) 10.498 4.925 ( 1.150 -2.683 0.000) 2.919 8.286 ( -23.243 2.572 0.000) 23.385 10.290 ( 16.623 -47.255 0.000) 50.094 10.347 ( 22.090 -30.625 0.000) 37.761 11.456 ( 12.969 -13.267 0.000) 18.553 12.415 ( -5.764 19.085 0.000) 19.937 12.670 ( 3.065 2.611 0.000) 4.026 13.128 ( -18.600 -19.438 0.000) 26.904 13.191 ( -2.652 -29.504 0.000) 29.623 13.859 ( 2.455 -6.708 0.000) 7.143 15.347 ( -12.660 2.387 0.000) 12.883 15.968 ( 8.186 18.828 0.000) 20.530 16.107 ( -2.270 28.669 -0.000) 28.759 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 2.146 -1.214 0.000) 2.465 2.347 ( 5.133 11.296 0.000) 12.407 2.403 ( 7.690 6.014 0.000) 9.762 2.701 ( 0.744 12.195 -0.000) 12.217 2.917 ( -0.799 -4.517 0.000) 4.587 2.986 ( -7.705 3.177 0.000) 8.335 3.286 ( -0.615 5.981 0.000) 6.013 3.447 ( 1.021 2.786 0.000) 2.967 3.842 ( 0.718 -1.769 0.000) 1.909 4.300 ( 4.772 7.391 0.000) 8.798 4.931 ( 3.695 0.622 0.000) 3.747 4.963 ( 1.501 -2.843 0.000) 3.215 7.943 ( -9.287 3.795 0.000) 10.033 10.526 ( 6.163 -42.860 0.000) 43.301 10.672 ( 8.923 -27.910 0.000) 29.302 11.654 ( 5.504 -29.664 0.000) 30.170 12.414 ( 5.042 24.821 0.000) 25.328 12.727 ( 2.380 4.075 0.000) 4.719 12.775 ( -14.486 -17.611 0.000) 22.804 13.085 ( -5.103 -45.575 0.000) 45.860 13.941 ( 3.378 -3.042 0.000) 4.546 15.154 ( -5.488 5.909 0.000) 8.065 16.065 ( -1.326 29.831 0.000) 29.860 16.082 ( 2.937 18.975 -0.000) 19.201 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 9.672 9.672 0.000) 13.678 1.231 ( 11.259 11.259 0.000) 15.923 2.093 ( 10.812 10.812 0.000) 15.291 2.410 ( 19.878 19.878 0.000) 28.112 2.745 ( 12.467 12.467 0.000) 17.631 2.897 ( -2.381 -2.381 0.000) 3.367 3.209 ( 4.599 4.599 0.000) 6.504 3.554 ( 4.816 4.816 0.000) 6.811 3.556 ( 0.492 0.492 -0.000) 0.696 3.748 ( 12.051 12.051 0.000) 17.042 4.086 ( -0.101 -0.101 0.000) 0.144 5.293 ( -8.711 -8.711 0.000) 12.319 8.603 ( -2.144 -2.144 0.000) 3.032 8.726 ( -9.954 -9.954 0.000) 14.077 9.436 ( -7.555 -7.555 0.000) 10.685 10.805 ( 16.933 16.933 0.000) 23.946 12.187 ( 31.598 31.598 0.000) 44.687 13.004 ( -12.475 -12.475 0.000) 17.642 13.397 ( -17.741 -17.741 0.000) 25.090 13.711 ( -16.596 -16.596 0.000) 23.470 13.954 ( -11.350 -11.350 0.000) 16.051 15.621 ( 13.015 13.015 0.000) 18.406 15.879 ( 6.720 6.720 0.000) 9.503 16.327 ( 7.983 7.983 0.000) 11.290 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 15.604 9.910 0.000) 18.484 1.546 ( 18.005 4.093 0.000) 18.464 2.324 ( 11.594 12.728 0.000) 17.217 2.712 ( 8.606 11.446 0.000) 14.321 2.892 ( 2.564 0.658 0.000) 2.647 3.015 ( 13.398 2.700 0.000) 13.668 3.306 ( 4.901 4.685 0.000) 6.781 3.511 ( -3.348 2.142 0.000) 3.975 3.625 ( 2.235 3.680 -0.000) 4.306 3.952 ( 7.737 14.828 0.000) 16.726 4.238 ( 14.479 2.707 0.000) 14.729 5.090 ( -10.599 -5.000 0.000) 11.720 8.684 ( 5.206 -30.738 0.000) 31.176 8.734 ( 14.085 -22.969 0.000) 26.944 9.204 ( -15.903 -7.231 0.000) 17.470 11.014 ( 4.472 0.309 0.000) 4.483 12.645 ( 2.282 7.611 0.000) 7.945 12.812 ( 5.089 -6.854 0.000) 8.537 13.070 ( -13.682 1.031 0.000) 13.720 13.372 ( -16.735 -23.287 0.000) 28.676 13.750 ( -8.770 -13.241 0.000) 15.881 15.811 ( -8.913 -3.948 0.000) 9.748 15.900 ( 14.262 18.567 0.000) 23.413 16.552 ( 9.998 22.135 0.000) 24.288 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 18.632 8.891 0.000) 20.645 1.890 ( 14.998 3.161 0.000) 15.327 2.539 ( 9.320 16.405 0.000) 18.868 2.787 ( 1.543 1.507 0.000) 2.157 2.961 ( 2.193 7.682 0.000) 7.989 3.218 ( 4.822 -0.798 0.000) 4.887 3.407 ( 5.017 3.372 0.000) 6.045 3.453 ( -2.128 4.276 0.000) 4.776 3.670 ( 3.218 2.154 0.000) 3.873 4.136 ( 10.794 15.671 0.000) 19.029 4.553 ( 15.111 2.661 0.000) 15.343 4.907 ( -6.619 -3.940 0.000) 7.703 8.784 ( -19.991 -2.615 0.000) 20.161 8.919 ( 12.326 -47.291 0.000) 48.871 9.120 ( 22.943 -35.994 0.000) 42.684 11.028 ( -2.084 -16.482 0.000) 16.614 12.444 ( -12.306 -27.569 0.000) 30.191 12.801 ( -15.269 -5.498 0.000) 16.228 13.017 ( 4.061 7.613 0.000) 8.629 13.095 ( -8.833 -7.558 0.000) 11.626 13.638 ( -0.832 -11.428 0.000) 11.458 15.608 ( -10.316 -0.726 0.000) 10.342 16.174 ( 12.463 20.526 0.000) 24.014 16.677 ( 2.754 24.972 0.000) 25.124 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 8.102 4.345 0.000) 9.194 2.151 ( 18.253 7.470 0.000) 19.723 2.688 ( 5.447 20.092 0.000) 20.818 2.820 ( 1.696 -0.315 0.000) 1.725 2.976 ( 0.097 10.542 0.000) 10.542 3.201 ( -5.290 2.086 0.000) 5.686 3.422 ( -1.228 5.351 0.000) 5.490 3.485 ( 2.628 3.679 0.000) 4.521 3.752 ( 3.776 -1.513 0.000) 4.068 4.356 ( 10.044 13.783 0.000) 17.055 4.814 ( 10.357 2.356 0.000) 10.622 4.846 ( 0.320 -5.001 0.000) 5.011 8.327 ( -21.098 -0.413 0.000) 21.102 9.275 ( 19.256 -50.713 0.000) 54.246 9.603 ( 23.489 -40.277 0.000) 46.626 10.946 ( -6.087 -33.020 0.000) 33.577 12.202 ( -11.550 -41.656 0.000) 43.228 12.472 ( -15.335 -23.192 0.000) 27.803 12.957 ( -7.063 0.803 0.000) 7.108 13.002 ( -1.921 15.090 0.000) 15.212 13.703 ( 5.037 -9.620 0.000) 10.859 15.425 ( -7.282 5.633 0.000) 9.206 16.386 ( 8.295 20.678 0.000) 22.280 16.689 ( -0.875 26.567 -0.000) 26.581 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 2.321 4.972 0.000) 5.487 2.464 ( 10.800 5.675 0.000) 12.200 2.754 ( 1.086 22.283 0.000) 22.309 2.843 ( 0.498 -1.506 0.000) 1.586 2.983 ( 0.468 13.835 0.000) 13.843 3.067 ( -5.823 4.444 0.000) 7.325 3.402 ( -0.603 5.265 0.000) 5.300 3.519 ( 0.810 4.005 0.000) 4.086 3.799 ( 0.984 -2.157 0.000) 2.371 4.504 ( 4.026 12.310 0.000) 12.952 4.877 ( 1.469 -5.688 0.000) 5.875 4.957 ( 3.653 2.158 0.000) 4.243 8.015 ( -8.483 1.201 0.000) 8.567 9.609 ( 11.073 -44.958 0.000) 46.302 9.980 ( 11.377 -38.514 0.000) 40.159 10.807 ( -5.814 -51.131 0.000) 51.460 12.007 ( -6.309 -53.179 0.000) 53.552 12.248 ( -5.927 -26.080 0.000) 26.745 12.834 ( -3.728 -0.038 0.000) 3.729 12.983 ( -0.331 22.325 0.000) 22.328 13.780 ( 2.092 -12.251 0.000) 12.428 15.326 ( -2.465 10.841 0.000) 11.118 16.500 ( 2.880 20.412 0.000) 20.614 16.667 ( -0.775 27.491 -0.000) 27.502 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 14.567 14.567 0.000) 20.601 1.732 ( 13.436 13.436 0.000) 19.001 2.579 ( 12.714 12.714 0.000) 17.980 2.772 ( -0.456 -0.456 0.000) 0.645 3.036 ( 8.024 8.024 0.000) 11.347 3.097 ( 5.154 5.154 0.000) 7.289 3.405 ( 4.955 4.955 0.000) 7.008 3.529 ( 0.447 0.447 0.000) 0.633 3.689 ( 2.573 2.573 -0.000) 3.639 4.261 ( 12.880 12.880 0.000) 18.215 4.354 ( 10.759 10.759 0.000) 15.215 4.963 ( -7.476 -7.476 0.000) 10.572 8.203 ( -15.781 -15.781 0.000) 22.318 8.438 ( -5.817 -5.817 0.000) 8.227 9.001 ( -13.693 -13.693 0.000) 19.365 10.890 ( -10.497 -10.497 0.000) 14.845 12.279 ( -23.499 -23.499 0.000) 33.232 12.848 ( -26.297 -26.297 0.000) 37.189 13.080 ( 12.747 12.747 0.000) 18.027 13.155 ( 4.469 4.469 0.000) 6.320 13.511 ( -10.395 -10.395 0.000) 14.700 15.707 ( -5.532 -5.532 0.000) 7.823 16.258 ( 16.544 16.544 0.000) 23.397 16.912 ( 13.080 13.080 0.000) 18.497 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 17.048 12.958 0.000) 21.413 2.032 ( 14.774 10.590 0.000) 18.178 2.776 ( 1.055 -0.385 0.000) 1.123 2.841 ( 13.125 12.897 0.000) 18.401 3.142 ( 3.034 7.709 0.000) 8.285 3.197 ( 3.960 -0.423 0.000) 3.983 3.495 ( 3.783 5.460 0.000) 6.642 3.536 ( 0.035 3.851 0.000) 3.851 3.730 ( 1.644 3.286 -0.000) 3.675 4.464 ( 9.548 16.096 0.000) 18.715 4.641 ( 14.443 6.227 0.000) 15.728 4.812 ( -6.633 -5.419 0.000) 8.565 8.052 ( -0.497 -36.850 0.000) 36.853 8.495 ( 10.819 -24.149 0.000) 26.462 8.670 ( -17.177 -9.795 0.000) 19.774 10.645 ( -13.895 -18.907 0.000) 23.464 11.807 ( -23.137 -32.625 0.000) 39.996 12.305 ( -26.294 -32.323 0.000) 41.667 13.144 ( -7.767 2.726 0.000) 8.231 13.254 ( 4.625 11.388 0.000) 12.292 13.409 ( 1.651 -11.998 0.000) 12.111 15.613 ( -3.422 1.563 0.000) 3.762 16.553 ( 12.537 16.677 0.000) 20.864 17.086 ( 4.742 15.357 0.000) 16.072 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 8.911 10.566 0.000) 13.822 2.339 ( 16.393 11.056 0.000) 19.773 2.812 ( 2.192 0.633 0.000) 2.281 3.075 ( 9.052 16.711 0.000) 19.006 3.191 ( 2.436 9.255 0.000) 9.571 3.230 ( -0.911 0.734 0.000) 1.170 3.525 ( -1.165 4.781 0.000) 4.921 3.557 ( 2.508 4.402 0.000) 5.067 3.759 ( 1.144 2.121 0.000) 2.410 4.649 ( 8.228 14.634 0.000) 16.789 4.728 ( -1.340 -6.547 0.000) 6.683 4.889 ( 9.815 5.210 0.000) 11.112 8.010 ( -9.078 -38.078 0.000) 39.145 8.521 ( 8.704 -17.143 0.000) 19.226 8.824 ( 20.092 -35.017 0.000) 40.372 10.287 ( -22.706 -28.676 0.000) 36.577 11.353 ( -21.621 -40.583 0.000) 45.983 11.854 ( -16.969 -35.557 0.000) 39.398 12.927 ( -11.032 -4.343 0.000) 11.856 13.330 ( 2.834 14.497 0.000) 14.771 13.451 ( 1.290 -15.606 0.000) 15.659 15.572 ( -0.807 8.622 0.000) 8.659 16.758 ( 7.664 15.782 0.000) 17.545 17.132 ( 0.510 17.198 0.000) 17.206 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 2.568 10.955 0.000) 11.252 2.612 ( 8.960 9.124 0.000) 12.788 2.846 ( 0.906 1.797 0.000) 2.012 3.141 ( -2.632 4.049 0.000) 4.829 3.222 ( 1.778 21.619 0.000) 21.692 3.240 ( 1.831 11.005 -0.000) 11.156 3.498 ( -1.093 4.284 0.000) 4.422 3.597 ( 1.249 3.649 0.000) 3.857 3.773 ( 0.258 -0.074 0.000) 0.269 4.736 ( 0.998 -8.154 0.000) 8.215 4.770 ( 3.309 13.506 0.000) 13.906 5.024 ( 3.448 4.620 0.000) 5.764 7.810 ( -6.559 -26.776 0.000) 27.568 8.897 ( 21.702 -22.207 0.000) 31.050 9.194 ( 12.696 -38.123 0.000) 40.181 9.765 ( -24.900 -47.138 0.000) 53.311 10.988 ( -11.928 -46.315 0.000) 47.826 11.641 ( -4.780 -34.383 0.000) 34.714 12.759 ( -4.724 -7.099 0.000) 8.527 13.367 ( 0.922 15.651 0.000) 15.678 13.462 ( 0.079 -19.111 0.000) 19.111 15.568 ( 0.077 12.539 0.000) 12.539 16.860 ( 2.558 15.020 0.000) 15.236 17.130 ( -0.266 18.230 0.000) 18.232 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 15.214 15.214 0.000) 21.516 2.287 ( 13.595 13.595 0.000) 19.226 2.791 ( 1.951 1.951 0.000) 2.759 3.070 ( 11.215 11.215 0.000) 15.861 3.219 ( 1.991 1.991 0.000) 2.815 3.259 ( 4.421 4.421 0.000) 6.252 3.595 ( 1.748 1.748 0.000) 2.471 3.613 ( 5.619 5.619 0.000) 7.947 3.787 ( 2.185 2.185 -0.000) 3.090 4.694 ( -6.042 -6.042 0.000) 8.544 4.747 ( 10.876 10.876 0.000) 15.380 4.809 ( 10.752 10.752 0.000) 15.205 7.476 ( -20.294 -20.294 0.000) 28.700 8.194 ( -5.365 -5.365 0.000) 7.587 8.407 ( -14.507 -14.507 0.000) 20.516 10.307 ( -15.818 -15.818 0.000) 22.370 11.172 ( -30.078 -30.078 0.000) 42.536 11.623 ( -33.572 -33.572 0.000) 47.478 13.095 ( -10.729 -10.729 0.000) 15.173 13.174 ( -7.369 -7.369 0.000) 10.421 13.448 ( 7.684 7.684 0.000) 10.866 15.671 ( 3.876 3.876 0.000) 5.481 16.837 ( 11.463 11.463 0.000) 16.211 17.305 ( 6.900 6.900 0.000) 9.758 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 9.190 13.408 0.000) 16.256 2.589 ( 14.527 13.472 0.000) 19.812 2.849 ( 3.459 2.873 0.000) 4.497 3.240 ( -0.197 2.789 0.000) 2.796 3.330 ( 13.995 7.385 -0.000) 15.824 3.340 ( 3.947 5.814 0.000) 7.028 3.604 ( -0.792 2.836 0.000) 2.945 3.699 ( 2.595 9.310 0.000) 9.665 3.812 ( 0.135 2.507 -0.000) 2.511 4.590 ( -3.597 -6.968 0.000) 7.842 4.922 ( 7.183 12.030 0.000) 14.012 5.019 ( 8.661 7.361 0.000) 11.367 7.192 ( -9.746 -37.218 0.000) 38.473 8.214 ( -1.008 -16.822 0.000) 16.852 8.258 ( 10.219 -20.208 0.000) 22.645 9.890 ( -28.440 -11.030 0.000) 30.504 10.607 ( -25.591 -32.942 0.000) 41.714 11.071 ( -18.446 -41.387 0.000) 45.312 12.800 ( -14.781 -7.580 0.000) 16.611 13.082 ( -3.650 -20.497 0.000) 20.820 13.565 ( 4.086 8.989 0.000) 9.874 15.752 ( 3.776 8.713 0.000) 9.496 17.017 ( 6.483 10.054 0.000) 11.963 17.388 ( 2.035 8.735 0.000) 8.969 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 2.646 13.482 0.000) 13.740 2.828 ( 7.693 12.050 0.000) 14.296 2.907 ( 1.737 3.989 0.000) 4.351 3.210 ( -2.048 4.320 0.000) 4.781 3.415 ( 2.901 6.529 0.000) 7.144 3.574 ( -1.630 3.200 0.000) 3.591 3.583 ( 9.874 9.016 -0.000) 13.371 3.707 ( -2.297 11.069 0.000) 11.305 3.795 ( -1.217 2.145 0.000) 2.466 4.557 ( -0.244 -9.424 0.000) 9.427 5.028 ( 2.887 11.673 0.000) 12.024 5.138 ( 3.033 6.364 0.000) 7.050 7.045 ( -4.341 -42.637 0.000) 42.857 8.427 ( 19.661 -30.448 0.000) 36.244 8.497 ( 9.434 -30.187 0.000) 31.627 9.218 ( -32.571 -5.037 0.000) 32.958 10.193 ( -12.971 -31.767 0.000) 34.313 10.871 ( -3.617 -41.416 0.000) 41.574 12.573 ( -6.401 -10.533 0.000) 12.326 13.028 ( -1.457 -23.364 0.000) 23.409 13.618 ( 1.256 9.465 0.000) 9.548 15.808 ( 1.515 10.832 0.000) 10.938 17.102 ( 2.072 9.122 0.000) 9.354 17.408 ( 0.279 9.766 0.000) 9.770 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 9.826 9.826 0.000) 13.896 2.864 ( 13.225 13.225 0.000) 18.703 2.919 ( 3.882 3.882 0.000) 5.489 3.328 ( 3.828 3.828 0.000) 5.413 3.439 ( 4.311 4.311 0.000) 6.096 3.458 ( 7.921 7.921 0.000) 11.202 3.635 ( 0.310 0.310 0.000) 0.438 3.842 ( 0.190 0.190 -0.000) 0.269 3.878 ( 7.536 7.536 0.000) 10.657 4.459 ( -5.771 -5.771 0.000) 8.162 5.119 ( 7.545 7.545 0.000) 10.670 5.168 ( 6.784 6.784 0.000) 9.594 6.577 ( -23.564 -23.564 0.000) 33.325 7.927 ( -8.822 -8.822 0.000) 12.476 8.017 ( -4.634 -4.634 0.000) 6.554 9.713 ( -12.939 -12.939 0.000) 18.298 10.045 ( -22.503 -22.503 0.000) 31.823 10.289 ( -30.190 -30.190 0.000) 42.695 12.635 ( -11.765 -11.765 0.000) 16.638 12.683 ( -14.080 -14.080 0.000) 19.912 13.700 ( 4.625 4.625 0.000) 6.541 15.905 ( 6.161 6.161 0.000) 8.713 17.169 ( 5.285 5.285 0.000) 7.474 17.504 ( 3.355 3.355 0.000) 4.744 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 2.568 10.558 0.000) 10.866 2.991 ( 2.441 3.913 0.000) 4.612 3.081 ( 6.933 12.480 0.000) 14.276 3.348 ( -0.718 9.345 0.000) 9.372 3.514 ( 2.713 3.568 0.000) 4.483 3.623 ( -1.076 1.667 0.000) 1.984 3.654 ( 8.954 1.572 0.000) 9.091 3.809 ( -3.582 0.254 -0.000) 3.591 3.988 ( 3.096 11.738 -0.000) 12.139 4.374 ( -2.307 -8.208 0.000) 8.526 5.228 ( 2.966 7.928 0.000) 8.465 5.264 ( 2.439 5.707 0.000) 6.207 6.252 ( -8.398 -33.899 0.000) 34.924 7.893 ( 3.128 -18.747 0.000) 19.006 8.004 ( 1.191 -18.485 0.000) 18.523 9.268 ( -20.347 5.217 0.000) 21.006 9.725 ( -8.552 -15.003 0.000) 17.269 10.026 ( -2.412 -40.349 0.000) 40.421 12.367 ( -8.171 -9.164 0.000) 12.278 12.562 ( -2.663 -21.503 0.000) 21.668 13.759 ( 1.397 4.820 0.000) 5.018 15.991 ( 2.196 7.105 0.000) 7.436 17.237 ( 1.612 4.553 0.000) 4.830 17.542 ( 0.754 4.110 0.000) 4.179 ======================= 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 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( 3.305 3.305 0.000) 4.673 3.052 ( 2.059 2.059 0.000) 2.913 3.287 ( 6.422 6.422 0.000) 9.081 3.523 ( 5.374 5.374 0.000) 7.600 3.565 ( 1.413 1.413 -0.000) 1.998 3.642 ( 0.348 0.348 0.000) 0.493 3.693 ( 3.404 3.404 0.000) 4.814 3.780 ( -3.207 -3.207 -0.000) 4.535 4.157 ( 4.812 4.812 0.000) 6.805 4.249 ( -3.744 -3.744 -0.000) 5.295 5.339 ( 3.027 3.027 0.000) 4.281 5.348 ( 2.203 2.203 0.000) 3.115 5.757 ( -13.432 -13.432 0.000) 18.996 7.692 ( -2.997 -2.997 0.000) 4.239 7.756 ( -6.173 -6.173 0.000) 8.729 9.331 ( -5.258 -5.258 0.000) 7.436 9.399 ( -12.013 -12.013 0.000) 16.989 9.554 ( -3.305 -3.305 0.000) 4.674 12.233 ( -6.540 -6.540 0.000) 9.249 12.233 ( -6.442 -6.442 0.000) 9.110 13.820 ( 1.445 1.445 0.000) 2.044 16.088 ( 2.455 2.455 0.000) 3.472 17.295 ( 1.337 1.337 -0.000) 1.891 17.591 ( 1.030 1.030 0.000) 1.457 =================== 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 3221.700 3221.700 1431.181 -0.000 0.000 0.000 3/24336 20.0 833.097 833.097 187.223 -0.000 0.000 0.000 3/24336 30.0 304.899 304.899 39.869 -0.000 0.000 0.000 3/24336 40.0 168.948 168.948 17.743 -0.000 0.000 0.000 3/24336 50.0 114.052 114.052 10.991 -0.000 0.000 0.000 3/24336 60.0 85.174 85.174 7.942 -0.000 0.000 0.000 3/24336 70.0 67.397 67.397 6.221 -0.000 0.000 0.000 3/24336 80.0 55.349 55.349 5.111 -0.000 0.000 0.000 3/24336 90.0 46.674 46.674 4.333 -0.000 0.000 0.000 3/24336 100.0 40.170 40.170 3.758 -0.000 0.000 0.000 3/24336 110.0 35.148 35.148 3.317 -0.000 0.000 0.000 3/24336 120.0 31.180 31.180 2.969 -0.000 0.000 0.000 3/24336 130.0 27.983 27.983 2.687 -0.000 0.000 0.000 3/24336 140.0 25.364 25.364 2.456 -0.000 0.000 0.000 3/24336 150.0 23.188 23.188 2.263 -0.000 0.000 0.000 3/24336 160.0 21.354 21.354 2.100 -0.000 0.000 0.000 3/24336 170.0 19.791 19.791 1.960 -0.000 0.000 0.000 3/24336 180.0 18.445 18.445 1.838 -0.000 0.000 0.000 3/24336 190.0 17.273 17.273 1.732 -0.000 0.000 0.000 3/24336 200.0 16.246 16.246 1.638 -0.000 0.000 0.000 3/24336 210.0 15.337 15.337 1.554 -0.000 0.000 0.000 3/24336 220.0 14.528 14.528 1.479 -0.000 0.000 0.000 3/24336 230.0 13.803 13.803 1.412 -0.000 0.000 0.000 3/24336 240.0 13.149 13.149 1.351 -0.000 0.000 0.000 3/24336 250.0 12.556 12.556 1.295 -0.000 0.000 0.000 3/24336 260.0 12.017 12.017 1.244 -0.000 0.000 0.000 3/24336 270.0 11.523 11.523 1.197 -0.000 0.000 0.000 3/24336 280.0 11.070 11.070 1.153 -0.000 0.000 0.000 3/24336 290.0 10.653 10.653 1.113 -0.000 0.000 0.000 3/24336 300.0 10.267 10.267 1.076 -0.000 0.000 0.000 3/24336 310.0 9.908 9.908 1.041 -0.000 0.000 0.000 3/24336 320.0 9.575 9.575 1.008 -0.000 0.000 0.000 3/24336 330.0 9.264 9.264 0.978 -0.000 0.000 0.000 3/24336 340.0 8.974 8.974 0.949 -0.000 0.000 0.000 3/24336 350.0 8.701 8.701 0.922 -0.000 0.000 0.000 3/24336 360.0 8.445 8.445 0.897 -0.000 0.000 0.000 3/24336 370.0 8.204 8.204 0.873 -0.000 0.000 0.000 3/24336 380.0 7.977 7.977 0.850 -0.000 0.000 0.000 3/24336 390.0 7.763 7.763 0.829 -0.000 0.000 0.000 3/24336 400.0 7.559 7.559 0.808 -0.000 0.000 0.000 3/24336 410.0 7.367 7.367 0.789 -0.000 0.000 0.000 3/24336 420.0 7.184 7.184 0.770 -0.000 0.000 0.000 3/24336 430.0 7.011 7.011 0.753 -0.000 0.000 0.000 3/24336 440.0 6.845 6.845 0.736 -0.000 0.000 0.000 3/24336 450.0 6.688 6.688 0.720 -0.000 0.000 0.000 3/24336 460.0 6.538 6.538 0.704 -0.000 0.000 0.000 3/24336 470.0 6.394 6.394 0.689 -0.000 0.000 0.000 3/24336 480.0 6.257 6.257 0.675 -0.000 0.000 0.000 3/24336 490.0 6.126 6.126 0.662 -0.000 0.000 0.000 3/24336 500.0 6.000 6.000 0.649 -0.000 0.000 0.000 3/24336 510.0 5.879 5.879 0.636 -0.000 0.000 0.000 3/24336 520.0 5.763 5.763 0.624 -0.000 0.000 0.000 3/24336 530.0 5.652 5.652 0.613 -0.000 0.000 0.000 3/24336 540.0 5.545 5.545 0.602 -0.000 0.000 0.000 3/24336 550.0 5.442 5.442 0.591 -0.000 0.000 0.000 3/24336 560.0 5.342 5.342 0.580 -0.000 0.000 0.000 3/24336 570.0 5.247 5.247 0.570 -0.000 0.000 0.000 3/24336 580.0 5.155 5.155 0.561 -0.000 0.000 0.000 3/24336 590.0 5.066 5.066 0.551 -0.000 0.000 0.000 3/24336 600.0 4.980 4.980 0.542 -0.000 0.000 0.000 3/24336 610.0 4.897 4.897 0.534 -0.000 0.000 0.000 3/24336 620.0 4.817 4.817 0.525 -0.000 0.000 0.000 3/24336 630.0 4.739 4.739 0.517 -0.000 0.000 0.000 3/24336 640.0 4.664 4.664 0.509 -0.000 0.000 0.000 3/24336 650.0 4.591 4.591 0.501 -0.000 0.000 0.000 3/24336 660.0 4.521 4.521 0.494 -0.000 0.000 0.000 3/24336 670.0 4.452 4.452 0.487 -0.000 0.000 0.000 3/24336 680.0 4.386 4.386 0.480 -0.000 0.000 0.000 3/24336 690.0 4.322 4.322 0.473 -0.000 0.000 0.000 3/24336 700.0 4.259 4.259 0.466 -0.000 0.000 0.000 3/24336 710.0 4.199 4.199 0.460 -0.000 0.000 0.000 3/24336 720.0 4.140 4.140 0.453 -0.000 0.000 0.000 3/24336 730.0 4.082 4.082 0.447 -0.000 0.000 0.000 3/24336 740.0 4.027 4.027 0.441 -0.000 0.000 0.000 3/24336 750.0 3.972 3.972 0.436 -0.000 0.000 0.000 3/24336 760.0 3.920 3.920 0.430 -0.000 0.000 0.000 3/24336 770.0 3.868 3.868 0.424 -0.000 0.000 0.000 3/24336 780.0 3.818 3.818 0.419 -0.000 0.000 0.000 3/24336 790.0 3.770 3.770 0.414 -0.000 0.000 0.000 3/24336 800.0 3.722 3.722 0.409 -0.000 0.000 0.000 3/24336 810.0 3.676 3.676 0.404 -0.000 0.000 0.000 3/24336 820.0 3.631 3.631 0.399 -0.000 0.000 0.000 3/24336 830.0 3.587 3.587 0.394 -0.000 0.000 0.000 3/24336 840.0 3.544 3.544 0.390 -0.000 0.000 0.000 3/24336 850.0 3.502 3.502 0.385 -0.000 0.000 0.000 3/24336 860.0 3.461 3.461 0.381 -0.000 0.000 0.000 3/24336 870.0 3.421 3.421 0.376 -0.000 0.000 0.000 3/24336 880.0 3.382 3.382 0.372 -0.000 0.000 0.000 3/24336 890.0 3.343 3.343 0.368 -0.000 0.000 0.000 3/24336 900.0 3.306 3.306 0.364 -0.000 0.000 0.000 3/24336 910.0 3.270 3.270 0.360 -0.000 0.000 0.000 3/24336 920.0 3.234 3.234 0.356 -0.000 0.000 0.000 3/24336 930.0 3.199 3.199 0.352 -0.000 0.000 0.000 3/24336 940.0 3.165 3.165 0.349 -0.000 0.000 0.000 3/24336 950.0 3.131 3.131 0.345 -0.000 0.000 0.000 3/24336 960.0 3.099 3.099 0.342 -0.000 0.000 0.000 3/24336 970.0 3.066 3.066 0.338 -0.000 0.000 0.000 3/24336 980.0 3.035 3.035 0.335 -0.000 0.000 0.000 3/24336 990.0 3.004 3.004 0.331 -0.000 0.000 0.000 3/24336 1000.0 2.974 2.974 0.328 -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 10:45:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|