----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:14:33]------------------------- 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 3.911061310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.911061310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.958069660000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.16532193229400 15.999 2 O 0.50000000000000 0.00000000000000 0.83467806770600 15.999 3 O 0.00000000000000 0.50000000000000 0.83467806770600 15.999 4 O 0.50000000000000 0.00000000000000 0.16532193229400 15.999 *5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 *6 Bi 0.50000000000000 0.50000000000000 0.71214240379553 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28785759620447 208.980 *8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.911061310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.911061310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.958069660000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.16532193229400 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.83467806770600 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.83467806770600 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.16532193229400 15.999 > 4 *5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.71214240379553 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.28785759620447 208.980 > 7 *8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.733183929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.733183929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.916139319999999 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.08266096614700 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.08266096614700 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.08266096614700 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.08266096614700 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.08266096614700 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.08266096614700 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.08266096614700 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.08266096614700 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.08266096614700 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.58266096614700 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.58266096614700 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.58266096614700 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.58266096614700 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.58266096614700 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.58266096614700 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.58266096614700 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.58266096614700 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.58266096614700 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41733903385300 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.41733903385300 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.41733903385300 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.41733903385300 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.41733903385300 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.41733903385300 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.41733903385300 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.41733903385300 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.41733903385300 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.91733903385300 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.91733903385300 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.91733903385300 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.91733903385300 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.91733903385300 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.91733903385300 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.91733903385300 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.91733903385300 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.91733903385300 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.41733903385300 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.41733903385300 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.41733903385300 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.41733903385300 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.41733903385300 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.41733903385300 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.41733903385300 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.41733903385300 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.41733903385300 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.91733903385300 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.91733903385300 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.91733903385300 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.91733903385300 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.91733903385300 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.91733903385300 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.91733903385300 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.91733903385300 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.91733903385300 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.08266096614700 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.08266096614700 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.08266096614700 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.08266096614700 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.08266096614700 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.08266096614700 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.08266096614700 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.08266096614700 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.08266096614700 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.58266096614700 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.58266096614700 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.58266096614700 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.58266096614700 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.58266096614700 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.58266096614700 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.58266096614700 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.58266096614700 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.58266096614700 15.999 > 4 *73 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 5 74 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 5 75 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 5 76 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 5 77 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 5 78 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 5 79 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 5 80 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 5 81 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 5 82 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 5 83 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 5 84 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 5 85 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 5 86 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 5 87 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 5 88 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 5 89 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 5 90 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.35607120189777 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.35607120189777 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.35607120189777 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.35607120189777 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.35607120189777 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.35607120189777 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.35607120189777 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.35607120189777 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.35607120189777 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.85607120189777 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.85607120189777 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.85607120189777 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.85607120189777 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.85607120189777 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.85607120189777 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.85607120189777 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.85607120189777 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.85607120189777 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.14392879810223 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.14392879810223 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.14392879810223 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.14392879810223 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.14392879810223 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.14392879810223 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.14392879810223 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.14392879810223 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.14392879810223 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.64392879810223 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.64392879810223 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.64392879810223 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.64392879810223 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.64392879810223 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.64392879810223 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.64392879810223 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.64392879810223 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.64392879810223 208.980 > 7 *127 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 8 128 Bi 0.33333333333333 0.00000000000000 0.00000000000000 208.980 > 8 129 Bi 0.66666666666667 0.00000000000000 0.00000000000000 208.980 > 8 130 Bi 0.00000000000000 0.33333333333333 0.00000000000000 208.980 > 8 131 Bi 0.33333333333333 0.33333333333333 0.00000000000000 208.980 > 8 132 Bi 0.66666666666667 0.33333333333333 0.00000000000000 208.980 > 8 133 Bi 0.00000000000000 0.66666666666667 0.00000000000000 208.980 > 8 134 Bi 0.33333333333333 0.66666666666667 0.00000000000000 208.980 > 8 135 Bi 0.66666666666667 0.66666666666667 0.00000000000000 208.980 > 8 136 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 8 137 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 8 138 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 8 139 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 8 140 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 8 141 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 8 142 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 8 143 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 8 144 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7891752 0.0000000 0.0000000 0.0000000 6.7891752 0.0000000 0.0000000 0.0000000 5.9574607 -------------------------- Born effective charges -------------------------- 1 O -3.6988140 0.0000000 0.0000000 0.0000000 -2.6362193 0.0000000 0.0000000 0.0000000 -2.3753235 2 O -2.6362193 0.0000000 0.0000000 0.0000000 -3.6988140 0.0000000 0.0000000 0.0000000 -2.3753235 3 O -3.6988140 0.0000000 0.0000000 0.0000000 -2.6362193 0.0000000 0.0000000 0.0000000 -2.3753235 4 O -2.6362193 0.0000000 0.0000000 0.0000000 -3.6988140 0.0000000 0.0000000 0.0000000 -2.3753235 5 Cl -2.0392511 0.0000000 0.0000000 0.0000000 -2.0392511 0.0000000 0.0000000 0.0000000 -1.9148406 6 Bi 5.0325802 0.0000000 0.0000000 0.0000000 5.0325802 0.0000000 0.0000000 0.0000000 2.9555937 7 Bi 5.0325802 0.0000000 0.0000000 0.0000000 5.0325802 0.0000000 0.0000000 0.0000000 2.9555937 8 Bi 4.6441573 0.0000000 0.0000000 0.0000000 4.6441573 0.0000000 0.0000000 0.0000000 5.5049471 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.378 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.385 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:14:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:14:39]------------------------- 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 3.911061310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.911061310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.958069660000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.16532193229400 15.999 2 O 0.50000000000000 0.00000000000000 0.83467806770600 15.999 3 O 0.00000000000000 0.50000000000000 0.83467806770600 15.999 4 O 0.50000000000000 0.00000000000000 0.16532193229400 15.999 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 6 Bi 0.50000000000000 0.50000000000000 0.71214240379553 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28785759620447 208.980 8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.733183929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.733183929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.916139319999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.08266096614700 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.08266096614700 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.08266096614700 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.08266096614700 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.08266096614700 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.08266096614700 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.08266096614700 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.08266096614700 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.08266096614700 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.58266096614700 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.58266096614700 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.58266096614700 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.58266096614700 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.58266096614700 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.58266096614700 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.58266096614700 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.58266096614700 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.58266096614700 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41733903385300 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.41733903385300 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.41733903385300 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.41733903385300 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.41733903385300 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.41733903385300 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.41733903385300 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.41733903385300 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.41733903385300 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.91733903385300 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.91733903385300 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.91733903385300 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.91733903385300 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.91733903385300 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.91733903385300 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.91733903385300 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.91733903385300 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.91733903385300 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.41733903385300 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41733903385300 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41733903385300 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41733903385300 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41733903385300 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41733903385300 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41733903385300 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41733903385300 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41733903385300 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91733903385300 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91733903385300 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91733903385300 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91733903385300 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91733903385300 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91733903385300 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91733903385300 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91733903385300 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91733903385300 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.08266096614700 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.08266096614700 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.08266096614700 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.08266096614700 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.08266096614700 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.08266096614700 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.08266096614700 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.08266096614700 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.08266096614700 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.58266096614700 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.58266096614700 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.58266096614700 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.58266096614700 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.58266096614700 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.58266096614700 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.58266096614700 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.58266096614700 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.58266096614700 15.999 > 55 73 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 73 74 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 73 75 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 73 76 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 73 77 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 73 78 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 73 79 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 73 80 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 73 81 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 73 82 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 73 83 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 73 84 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 73 85 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 73 86 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 73 87 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 73 88 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 73 89 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 73 90 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35607120189777 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35607120189777 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35607120189777 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35607120189777 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35607120189777 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35607120189777 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35607120189777 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35607120189777 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35607120189777 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85607120189777 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85607120189777 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85607120189777 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85607120189777 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85607120189777 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85607120189777 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85607120189777 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85607120189777 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85607120189777 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.14392879810223 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.14392879810223 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.14392879810223 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.14392879810223 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.14392879810223 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.14392879810223 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.14392879810223 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.14392879810223 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.14392879810223 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.64392879810223 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.64392879810223 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.64392879810223 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.64392879810223 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.64392879810223 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.64392879810223 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.64392879810223 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.64392879810223 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.64392879810223 208.980 > 109 127 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 127 128 Bi 0.33333333333333 0.00000000000000 0.00000000000000 208.980 > 127 129 Bi 0.66666666666667 0.00000000000000 0.00000000000000 208.980 > 127 130 Bi 0.00000000000000 0.33333333333333 0.00000000000000 208.980 > 127 131 Bi 0.33333333333333 0.33333333333333 0.00000000000000 208.980 > 127 132 Bi 0.66666666666667 0.33333333333333 0.00000000000000 208.980 > 127 133 Bi 0.00000000000000 0.66666666666667 0.00000000000000 208.980 > 127 134 Bi 0.33333333333333 0.66666666666667 0.00000000000000 208.980 > 127 135 Bi 0.66666666666667 0.66666666666667 0.00000000000000 208.980 > 127 136 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 127 137 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 127 138 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 127 139 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 127 140 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 127 141 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 127 142 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 127 143 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 127 144 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7891752 0.0000000 0.0000000 0.0000000 6.7891752 0.0000000 0.0000000 0.0000000 5.9574607 -------------------------- Born effective charges -------------------------- 1 O -3.6988140 0.0000000 0.0000000 0.0000000 -2.6362193 0.0000000 0.0000000 0.0000000 -2.3753235 2 O -2.6362193 0.0000000 0.0000000 0.0000000 -3.6988140 0.0000000 0.0000000 0.0000000 -2.3753235 3 O -3.6988140 0.0000000 0.0000000 0.0000000 -2.6362193 0.0000000 0.0000000 0.0000000 -2.3753235 4 O -2.6362193 0.0000000 0.0000000 0.0000000 -3.6988140 0.0000000 0.0000000 0.0000000 -2.3753235 5 Cl -2.0392511 0.0000000 0.0000000 0.0000000 -2.0392511 0.0000000 0.0000000 0.0000000 -1.9148406 6 Bi 5.0325802 0.0000000 0.0000000 0.0000000 5.0325802 0.0000000 0.0000000 0.0000000 2.9555937 7 Bi 5.0325802 0.0000000 0.0000000 0.0000000 5.0325802 0.0000000 0.0000000 0.0000000 2.9555937 8 Bi 4.6441573 0.0000000 0.0000000 0.0000000 4.6441573 0.0000000 0.0000000 0.0000000 5.5049471 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:14:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:14:49]------------------------- 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 3.911061310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.911061310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.958069660000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.16532193229400 15.999 2 O 0.50000000000000 0.00000000000000 0.83467806770600 15.999 3 O 0.00000000000000 0.50000000000000 0.83467806770600 15.999 4 O 0.50000000000000 0.00000000000000 0.16532193229400 15.999 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 6 Bi 0.50000000000000 0.50000000000000 0.71214240379553 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28785759620447 208.980 8 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.733183929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.733183929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.916139319999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.08266096614700 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.08266096614700 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.08266096614700 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.08266096614700 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.08266096614700 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.08266096614700 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.08266096614700 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.08266096614700 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.08266096614700 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.58266096614700 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.58266096614700 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.58266096614700 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.58266096614700 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.58266096614700 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.58266096614700 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.58266096614700 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.58266096614700 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.58266096614700 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41733903385300 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.41733903385300 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.41733903385300 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.41733903385300 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.41733903385300 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.41733903385300 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.41733903385300 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.41733903385300 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.41733903385300 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.91733903385300 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.91733903385300 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.91733903385300 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.91733903385300 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.91733903385300 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.91733903385300 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.91733903385300 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.91733903385300 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.91733903385300 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.41733903385300 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41733903385300 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41733903385300 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41733903385300 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41733903385300 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41733903385300 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41733903385300 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41733903385300 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41733903385300 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91733903385300 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91733903385300 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91733903385300 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91733903385300 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91733903385300 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91733903385300 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91733903385300 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91733903385300 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91733903385300 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.08266096614700 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.08266096614700 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.08266096614700 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.08266096614700 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.08266096614700 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.08266096614700 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.08266096614700 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.08266096614700 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.08266096614700 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.58266096614700 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.58266096614700 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.58266096614700 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.58266096614700 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.58266096614700 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.58266096614700 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.58266096614700 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.58266096614700 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.58266096614700 15.999 > 55 73 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 73 74 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 73 75 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 73 76 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 73 77 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 73 78 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 73 79 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 73 80 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 73 81 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 73 82 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 73 83 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 73 84 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 73 85 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 73 86 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 73 87 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 73 88 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 73 89 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 73 90 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35607120189777 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35607120189777 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35607120189777 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35607120189777 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35607120189777 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35607120189777 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35607120189777 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35607120189777 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35607120189777 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85607120189777 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85607120189777 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85607120189777 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85607120189777 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85607120189777 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85607120189777 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85607120189777 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85607120189777 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85607120189777 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.14392879810223 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.14392879810223 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.14392879810223 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.14392879810223 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.14392879810223 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.14392879810223 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.14392879810223 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.14392879810223 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.14392879810223 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.64392879810223 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.64392879810223 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.64392879810223 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.64392879810223 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.64392879810223 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.64392879810223 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.64392879810223 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.64392879810223 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.64392879810223 208.980 > 109 127 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 127 128 Bi 0.33333333333333 0.00000000000000 0.00000000000000 208.980 > 127 129 Bi 0.66666666666667 0.00000000000000 0.00000000000000 208.980 > 127 130 Bi 0.00000000000000 0.33333333333333 0.00000000000000 208.980 > 127 131 Bi 0.33333333333333 0.33333333333333 0.00000000000000 208.980 > 127 132 Bi 0.66666666666667 0.33333333333333 0.00000000000000 208.980 > 127 133 Bi 0.00000000000000 0.66666666666667 0.00000000000000 208.980 > 127 134 Bi 0.33333333333333 0.66666666666667 0.00000000000000 208.980 > 127 135 Bi 0.66666666666667 0.66666666666667 0.00000000000000 208.980 > 127 136 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 127 137 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 127 138 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 127 139 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 127 140 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 127 141 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 127 142 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 127 143 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 127 144 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7891752 0.0000000 0.0000000 0.0000000 6.7891752 0.0000000 0.0000000 0.0000000 5.9574607 -------------------------- Born effective charges -------------------------- 1 O -3.6988140 0.0000000 0.0000000 0.0000000 -2.6362193 0.0000000 0.0000000 0.0000000 -2.3753235 2 O -2.6362193 0.0000000 0.0000000 0.0000000 -3.6988140 0.0000000 0.0000000 0.0000000 -2.3753235 3 O -3.6988140 0.0000000 0.0000000 0.0000000 -2.6362193 0.0000000 0.0000000 0.0000000 -2.3753235 4 O -2.6362193 0.0000000 0.0000000 0.0000000 -3.6988140 0.0000000 0.0000000 0.0000000 -2.3753235 5 Cl -2.0392511 0.0000000 0.0000000 0.0000000 -2.0392511 0.0000000 0.0000000 0.0000000 -1.9148406 6 Bi 5.0325802 0.0000000 0.0000000 0.0000000 5.0325802 0.0000000 0.0000000 0.0000000 2.9555937 7 Bi 5.0325802 0.0000000 0.0000000 0.0000000 5.0325802 0.0000000 0.0000000 0.0000000 2.9555937 8 Bi 4.6441573 0.0000000 0.0000000 0.0000000 4.6441573 0.0000000 0.0000000 0.0000000 5.5049471 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 0.00e+00 0.00e+00 0.00e+00 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 1.615 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 9.469 ( 0.000 0.000 0.000) 0.000 11.776 ( 0.000 0.000 0.000) 0.000 11.904 ( 0.000 0.000 0.000) 0.000 12.204 ( 0.000 0.000 0.000) 0.000 12.204 ( 0.000 0.000 0.000) 0.000 13.113 ( 0.000 0.000 0.000) 0.000 13.113 ( 0.000 0.000 0.000) 0.000 15.134 ( 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 14.584 0.000 0.000) 14.584 0.536 ( 26.061 0.000 0.000) 26.061 0.784 ( 38.747 0.000 0.000) 38.747 1.649 ( 3.193 0.000 0.000) 3.193 1.773 ( 14.865 0.000 0.000) 14.865 2.482 ( 1.270 0.000 0.000) 1.270 2.611 ( 0.374 0.000 0.000) 0.374 2.635 ( 9.753 0.000 0.000) 9.753 2.858 ( 1.543 0.000 0.000) 1.543 3.242 ( -0.413 0.000 0.000) 0.413 3.525 ( 4.634 0.000 0.000) 4.634 5.148 ( -13.713 0.000 0.000) 13.713 6.976 ( 10.733 0.000 0.000) 10.733 8.310 ( -7.830 0.000 0.000) 7.830 8.528 ( 14.071 0.000 0.000) 14.071 9.456 ( -1.204 0.000 0.000) 1.204 10.285 ( 5.001 0.000 0.000) 5.001 11.725 ( -5.063 0.000 0.000) 5.063 11.926 ( 1.140 0.000 0.000) 1.140 12.212 ( 0.906 0.000 0.000) 0.906 13.080 ( -3.418 0.000 0.000) 3.418 13.185 ( 7.515 0.000 0.000) 7.515 15.017 ( -11.472 0.000 0.000) 11.472 15.209 ( -2.008 0.000 0.000) 2.008 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 18.112 0.000 0.000) 18.112 1.007 ( 21.554 0.000 0.000) 21.554 1.497 ( 32.862 0.000 0.000) 32.862 1.728 ( 4.453 0.000 0.000) 4.453 2.141 ( 21.121 0.000 0.000) 21.121 2.494 ( -0.551 0.000 0.000) 0.551 2.643 ( 3.257 0.000 0.000) 3.257 2.881 ( 14.344 0.000 0.000) 14.344 2.905 ( 3.184 0.000 0.000) 3.184 3.235 ( -0.161 0.000 0.000) 0.161 3.670 ( 10.245 0.000 0.000) 10.245 4.793 ( -21.005 0.000 0.000) 21.005 7.268 ( 18.163 0.000 0.000) 18.163 8.080 ( -15.430 0.000 0.000) 15.430 8.919 ( 25.014 0.000 0.000) 25.014 9.427 ( -1.795 0.000 0.000) 1.795 10.406 ( 6.552 0.000 0.000) 6.552 11.585 ( -8.811 0.000 0.000) 8.811 11.899 ( -4.591 0.000 0.000) 4.591 12.240 ( 1.913 0.000 0.000) 1.913 12.979 ( -6.788 0.000 0.000) 6.788 13.408 ( 14.526 0.000 0.000) 14.526 14.710 ( -18.815 0.000 0.000) 18.815 15.153 ( -3.595 0.000 0.000) 3.595 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 18.098 0.000 0.000) 18.098 1.380 ( 16.394 0.000 0.000) 16.394 1.812 ( 3.958 0.000 0.000) 3.958 2.032 ( 20.546 0.000 0.000) 20.546 2.461 ( -2.583 0.000 0.000) 2.583 2.550 ( 19.001 0.000 0.000) 19.001 2.732 ( 5.361 0.000 0.000) 5.361 2.981 ( 4.460 0.000 0.000) 4.460 3.159 ( 9.356 0.000 0.000) 9.356 3.274 ( 9.147 0.000 0.000) 9.147 3.920 ( 14.564 0.000 0.000) 14.564 4.386 ( -18.437 0.000 0.000) 18.437 7.656 ( 20.413 0.000 0.000) 20.413 7.715 ( -21.113 0.000 0.000) 21.113 9.376 ( -3.753 0.000 0.000) 3.753 9.480 ( 31.108 0.000 0.000) 31.108 10.507 ( 2.832 0.000 0.000) 2.832 11.397 ( -9.624 0.000 0.000) 9.624 11.755 ( -9.183 0.000 0.000) 9.183 12.287 ( 2.878 0.000 0.000) 2.878 12.813 ( -10.135 0.000 0.000) 10.135 13.713 ( 15.372 0.000 0.000) 15.372 14.320 ( -19.710 0.000 0.000) 19.710 15.072 ( -4.572 0.000 0.000) 4.572 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 14.757 0.000 0.000) 14.757 1.657 ( 11.958 0.000 0.000) 11.958 1.879 ( 2.772 0.000 0.000) 2.772 2.301 ( 7.692 0.000 0.000) 7.692 2.399 ( -3.609 0.000 0.000) 3.609 2.825 ( 7.864 0.000 0.000) 7.864 2.839 ( 5.307 0.000 0.000) 5.307 3.073 ( 4.703 0.000 0.000) 4.703 3.207 ( 0.348 0.000 0.000) 0.348 3.629 ( 21.103 0.000 0.000) 21.103 4.148 ( -4.300 0.000 0.000) 4.300 4.210 ( 14.173 0.000 0.000) 14.173 7.275 ( -22.859 0.000 0.000) 22.859 8.038 ( 17.709 0.000 0.000) 17.709 9.267 ( -7.405 0.000 0.000) 7.405 10.111 ( 32.359 0.000 0.000) 32.359 10.490 ( -4.728 0.000 0.000) 4.728 11.235 ( -6.350 0.000 0.000) 6.350 11.577 ( -8.060 0.000 0.000) 8.060 12.350 ( 3.337 0.000 0.000) 3.337 12.580 ( -13.524 0.000 0.000) 13.524 13.974 ( -14.720 0.000 0.000) 14.720 13.979 ( 11.197 0.000 0.000) 11.197 14.977 ( -4.954 0.000 0.000) 4.954 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 7.148 0.000 0.000) 7.148 1.857 ( 8.386 0.000 0.000) 8.386 1.921 ( 1.561 0.000 0.000) 1.561 2.323 ( -4.025 0.000 0.000) 4.025 2.383 ( 1.765 0.000 0.000) 1.765 2.893 ( 1.373 0.000 0.000) 1.373 2.931 ( 3.790 0.000 0.000) 3.790 3.156 ( 3.420 0.000 0.000) 3.420 3.210 ( -0.024 0.000 0.000) 0.024 4.013 ( 16.600 0.000 0.000) 16.600 4.194 ( 6.503 0.000 0.000) 6.503 4.450 ( 9.732 0.000 0.000) 9.732 6.854 ( -18.812 0.000 0.000) 18.812 8.331 ( 11.671 0.000 0.000) 11.671 9.102 ( -8.488 0.000 0.000) 8.488 10.350 ( -8.152 0.000 0.000) 8.152 10.726 ( 29.518 0.000 0.000) 29.518 11.149 ( -2.766 0.000 0.000) 2.766 11.457 ( -4.105 0.000 0.000) 4.105 12.282 ( -16.649 0.000 0.000) 16.649 12.412 ( 2.765 0.000 0.000) 2.765 13.755 ( -7.596 0.000 0.000) 7.596 14.148 ( 5.986 0.000 0.000) 5.986 14.884 ( -4.251 0.000 0.000) 4.251 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.988 0.000 0.000) 0.988 1.941 ( 0.497 0.000 0.000) 0.497 1.983 ( 3.935 0.000 0.000) 3.935 2.252 ( -2.591 0.000 0.000) 2.591 2.398 ( 0.179 0.000 0.000) 0.179 2.927 ( 1.611 0.000 0.000) 1.611 2.982 ( 1.366 0.000 0.000) 1.366 3.201 ( 1.093 0.000 0.000) 1.093 3.209 ( -0.037 0.000 0.000) 0.037 4.244 ( 6.199 0.000 0.000) 6.199 4.309 ( 3.619 0.000 0.000) 3.619 4.581 ( 3.367 0.000 0.000) 3.367 6.583 ( -7.580 0.000 0.000) 7.580 8.487 ( 4.033 0.000 0.000) 4.033 8.973 ( -3.787 0.000 0.000) 3.787 10.223 ( -3.768 0.000 0.000) 3.768 11.115 ( -0.820 0.000 0.000) 0.820 11.230 ( 19.116 0.000 0.000) 19.116 11.408 ( -1.067 0.000 0.000) 1.067 11.952 ( -14.564 0.000 0.000) 14.564 12.451 ( 1.083 0.000 0.000) 1.083 13.664 ( -2.066 0.000 0.000) 2.066 14.222 ( 1.769 0.000 0.000) 1.769 14.822 ( -1.765 0.000 0.000) 1.765 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 10.662 10.662 0.000) 15.078 0.451 ( 10.601 10.601 0.000) 14.992 1.230 ( 28.726 28.726 0.000) 40.624 1.776 ( 7.667 7.667 0.000) 10.842 1.827 ( 9.376 9.376 0.000) 13.260 2.536 ( 3.030 3.030 0.000) 4.285 2.541 ( 0.226 0.226 0.000) 0.319 2.771 ( 8.530 8.530 0.000) 12.064 2.874 ( 1.597 1.597 0.000) 2.258 3.289 ( 2.258 2.258 0.000) 3.194 3.558 ( 3.680 3.680 0.000) 5.205 5.038 ( -10.988 -10.988 0.000) 15.539 6.896 ( 1.245 1.245 0.000) 1.761 8.247 ( -6.625 -6.625 0.000) 9.369 8.602 ( 8.138 8.138 0.000) 11.509 9.427 ( -2.720 -2.720 0.000) 3.847 10.359 ( 5.812 5.812 0.000) 8.219 11.613 ( -7.687 -7.687 0.000) 10.871 11.953 ( 1.528 1.528 0.000) 2.161 12.128 ( -4.794 -4.794 0.000) 6.780 12.990 ( -6.271 -6.271 0.000) 8.868 13.318 ( 10.845 10.845 0.000) 15.337 14.913 ( -10.413 -10.413 0.000) 14.727 15.349 ( 5.795 5.795 0.000) 8.196 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 16.411 6.091 0.000) 17.505 0.837 ( 22.974 -7.857 0.000) 24.281 1.773 ( 25.174 19.940 0.000) 32.114 1.866 ( 4.180 12.999 0.000) 13.654 2.160 ( 20.150 1.835 0.000) 20.233 2.530 ( -0.330 2.747 0.000) 2.767 2.636 ( 5.597 1.071 0.000) 5.699 2.921 ( 3.226 1.690 0.000) 3.642 2.988 ( 13.006 9.620 0.000) 16.177 3.309 ( 0.278 6.125 0.000) 6.131 3.682 ( 9.144 1.616 0.000) 9.285 4.739 ( -18.429 -5.666 0.000) 19.281 7.080 ( 15.439 -13.756 0.000) 20.679 8.048 ( -13.548 -3.750 0.000) 14.057 8.857 ( 17.390 -4.430 0.000) 17.946 9.364 ( -3.286 -6.251 0.000) 7.062 10.478 ( 5.701 6.168 0.000) 8.399 11.457 ( -8.521 -11.480 0.000) 14.297 11.934 ( -4.150 2.365 0.000) 4.777 12.049 ( -3.325 -14.734 0.000) 15.104 12.849 ( -8.189 -10.495 0.000) 13.311 13.590 ( 16.242 15.607 0.000) 22.525 14.634 ( -17.033 -7.784 0.000) 18.727 15.384 ( -1.131 17.033 0.000) 17.070 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 16.990 3.382 0.000) 17.323 1.265 ( 19.777 -7.496 0.000) 21.150 1.947 ( 3.969 12.645 0.000) 13.254 2.167 ( 13.683 9.671 0.000) 16.756 2.529 ( 0.561 6.556 0.000) 6.580 2.552 ( 18.283 0.170 0.000) 18.283 2.756 ( 6.323 2.709 0.000) 6.878 2.998 ( 4.441 1.702 0.000) 4.756 3.216 ( 5.603 5.716 0.000) 8.004 3.366 ( 10.434 8.593 0.000) 13.517 3.916 ( 14.151 -0.002 0.000) 14.151 4.371 ( -17.134 -1.738 0.000) 17.222 7.435 ( 19.346 -20.091 0.000) 27.891 7.723 ( -19.093 0.263 0.000) 19.095 9.180 ( 5.324 -16.758 0.000) 17.583 9.386 ( 14.844 -9.828 0.000) 17.802 10.549 ( 0.550 3.404 0.000) 3.448 11.282 ( -8.696 -11.135 0.000) 14.128 11.796 ( -9.089 2.876 0.000) 9.533 12.000 ( -1.692 -24.212 0.000) 24.271 12.660 ( -11.161 -13.331 0.000) 17.386 13.921 ( 16.439 18.361 0.000) 24.645 14.283 ( -17.578 -3.970 0.000) 18.021 15.335 ( -3.335 21.749 0.000) 22.003 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 13.826 1.417 0.000) 13.898 1.602 ( 14.455 -3.625 0.000) 14.902 2.020 ( 3.411 13.100 0.000) 13.537 2.310 ( 2.267 1.996 0.000) 3.020 2.551 ( 1.043 11.673 0.000) 11.720 2.819 ( 7.807 -0.536 0.000) 7.826 2.873 ( 5.327 3.580 0.000) 6.418 3.089 ( 4.582 1.563 0.000) 4.841 3.235 ( -0.493 2.930 0.000) 2.972 3.697 ( 19.372 6.542 0.000) 20.446 4.146 ( -4.181 -0.296 0.000) 4.192 4.204 ( 14.183 -0.401 0.000) 14.189 7.320 ( -21.077 4.258 0.000) 21.503 7.804 ( 17.484 -22.731 0.000) 28.677 9.108 ( -7.277 -15.620 0.000) 17.232 9.866 ( 27.760 -22.265 0.000) 35.586 10.474 ( -8.107 -2.341 0.000) 8.438 11.142 ( -5.241 -9.251 0.000) 10.633 11.613 ( -8.721 2.262 0.000) 9.010 11.979 ( -0.574 -32.047 0.000) 32.052 12.409 ( -14.325 -15.369 0.000) 21.010 13.978 ( -12.775 0.180 0.000) 12.776 14.207 ( 12.154 20.144 0.000) 23.527 15.264 ( -3.750 24.170 0.000) 24.459 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 6.977 0.185 0.000) 6.979 1.835 ( 9.264 -0.986 0.000) 9.316 2.076 ( 2.010 14.344 0.000) 14.484 2.314 ( -1.079 1.898 0.000) 2.183 2.552 ( -0.792 12.272 0.000) 12.298 2.889 ( 1.465 -0.310 0.000) 1.498 2.959 ( 3.421 3.076 0.000) 4.601 3.168 ( 3.259 1.247 0.000) 3.490 3.228 ( -0.135 1.867 0.000) 1.872 4.053 ( 15.550 3.896 0.000) 16.031 4.189 ( 6.326 -0.546 0.000) 6.350 4.445 ( 9.851 -0.311 0.000) 9.856 6.931 ( -17.460 7.544 0.000) 19.020 8.104 ( 12.611 -22.480 0.000) 25.776 8.949 ( -8.027 -15.034 0.000) 17.042 10.270 ( -11.147 -8.700 0.000) 14.140 10.408 ( 26.406 -29.747 0.000) 39.776 11.069 ( -2.478 -8.312 0.000) 8.674 11.469 ( -6.022 0.058 0.000) 6.023 11.972 ( -0.204 -38.006 0.000) 38.006 12.107 ( -15.841 -15.729 0.000) 22.323 13.791 ( -6.392 3.517 0.000) 7.295 14.393 ( 6.781 21.560 0.000) 22.601 15.195 ( -3.017 25.999 0.000) 26.173 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 1.370 0.286 0.000) 1.400 1.964 ( 3.613 -0.479 0.000) 3.644 2.096 ( 0.298 14.784 0.000) 14.787 2.288 ( -1.075 3.640 0.000) 3.795 2.534 ( -0.680 11.596 0.000) 11.616 2.923 ( 1.599 -0.297 0.000) 1.626 3.006 ( 1.244 2.526 0.000) 2.815 3.211 ( 1.016 0.989 0.000) 1.417 3.228 ( 0.031 1.851 0.000) 1.851 4.270 ( 5.856 2.602 0.000) 6.408 4.303 ( 3.614 -0.724 0.000) 3.685 4.578 ( 3.448 -0.144 0.000) 3.451 6.679 ( -7.040 9.549 0.000) 11.864 8.281 ( 4.893 -20.289 0.000) 20.870 8.828 ( -3.516 -14.163 0.000) 14.593 10.096 ( -5.214 -13.615 0.000) 14.579 10.856 ( 16.613 -37.300 0.000) 40.833 11.037 ( -0.826 -8.341 0.000) 8.382 11.357 ( -5.549 -2.672 0.000) 6.159 11.837 ( -9.165 -11.203 0.000) 14.474 11.969 ( -0.081 -41.450 0.000) 41.451 13.715 ( -1.714 5.222 0.000) 5.496 14.478 ( 2.092 22.438 0.000) 22.536 15.152 ( -1.184 27.228 0.000) 27.254 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 12.108 12.108 0.000) 17.123 0.876 ( 11.782 11.782 0.000) 16.662 2.131 ( 14.576 14.576 0.000) 20.614 2.168 ( 11.688 11.688 0.000) 16.529 2.227 ( 9.612 9.612 0.000) 13.594 2.587 ( 3.937 3.937 0.000) 5.568 2.708 ( 5.522 5.522 0.000) 7.809 2.970 ( 3.269 3.269 0.000) 4.623 3.227 ( 13.695 13.695 0.000) 19.367 3.408 ( 3.274 3.274 0.000) 4.630 3.759 ( 6.737 6.737 0.000) 9.528 4.566 ( -11.673 -11.673 0.000) 16.509 6.909 ( -1.929 -1.929 0.000) 2.728 7.915 ( -9.608 -9.608 0.000) 13.587 8.828 ( 2.315 2.315 0.000) 3.274 9.201 ( -9.249 -9.249 0.000) 13.080 10.594 ( 4.342 4.342 0.000) 6.141 11.208 ( -12.527 -12.527 0.000) 17.716 11.759 ( -14.298 -14.298 0.000) 20.221 11.937 ( -2.999 -2.999 0.000) 4.241 12.618 ( -12.780 -12.780 0.000) 18.073 13.952 ( 20.043 20.043 0.000) 28.345 14.426 ( -12.466 -12.466 0.000) 17.630 15.648 ( 8.775 8.775 0.000) 12.410 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 13.870 7.878 0.000) 15.951 1.210 ( 19.733 3.353 0.000) 20.016 2.256 ( 3.363 17.316 0.000) 17.639 2.313 ( 4.694 4.831 0.000) 6.736 2.560 ( 16.960 0.885 0.000) 16.983 2.691 ( 5.285 8.979 0.000) 10.419 2.836 ( 7.322 4.812 0.000) 8.762 3.046 ( 4.308 3.147 0.000) 5.335 3.379 ( -0.450 10.019 0.000) 10.029 3.559 ( 14.351 9.808 0.000) 17.383 3.950 ( 12.413 4.540 0.000) 13.217 4.311 ( -12.861 -4.493 0.000) 13.623 6.989 ( 8.735 -22.498 0.000) 24.134 7.689 ( -13.005 -4.718 0.000) 13.834 8.863 ( -4.112 -12.186 0.000) 12.861 9.110 ( 5.266 -17.424 0.000) 18.203 10.596 ( -5.546 0.283 0.000) 5.553 10.997 ( -8.302 -16.839 0.000) 18.774 11.496 ( -12.109 -25.204 0.000) 27.961 11.813 ( -9.014 -2.041 0.000) 9.242 12.347 ( -14.779 -17.905 0.000) 23.216 14.180 ( -11.701 -5.766 0.000) 13.045 14.339 ( 18.516 22.446 0.000) 29.097 15.744 ( 1.802 17.389 0.000) 17.483 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 11.409 4.452 0.000) 12.247 1.584 ( 17.156 2.647 0.000) 17.359 2.331 ( 4.389 16.755 0.000) 17.320 2.365 ( 1.384 3.180 0.000) 3.468 2.762 ( 2.175 8.857 0.000) 9.120 2.818 ( 8.260 1.141 0.000) 8.338 2.972 ( 5.803 5.408 0.000) 7.932 3.132 ( 4.194 2.768 0.000) 5.025 3.334 ( -3.052 7.308 0.000) 7.920 3.864 ( 15.918 9.652 0.000) 18.615 4.133 ( -3.630 -1.103 0.000) 3.794 4.217 ( 13.684 2.581 0.000) 13.926 7.210 ( 13.085 -35.605 0.000) 37.933 7.412 ( -14.795 3.801 0.000) 15.275 8.706 ( -9.008 -22.901 0.000) 24.609 9.355 ( 16.223 -27.280 0.000) 31.739 10.364 ( -17.055 -9.473 0.000) 19.509 10.880 ( -4.403 -17.328 0.000) 17.879 11.294 ( -8.366 -34.457 0.000) 35.458 11.614 ( -10.375 -2.826 0.000) 10.752 12.037 ( -16.585 -21.876 0.000) 27.452 13.992 ( -7.114 1.670 0.000) 7.307 14.657 ( 13.509 23.653 0.000) 27.239 15.746 ( -1.069 22.203 0.000) 22.229 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 5.861 2.040 0.000) 6.206 1.861 ( 10.747 4.120 0.000) 11.509 2.378 ( 0.012 3.922 0.000) 3.922 2.420 ( 4.013 18.722 0.000) 19.147 2.786 ( 0.344 10.309 0.000) 10.314 2.897 ( 1.557 2.144 0.000) 2.649 3.053 ( 2.575 5.846 0.000) 6.388 3.203 ( 2.768 2.142 0.000) 3.500 3.288 ( -1.285 4.569 0.000) 4.746 4.158 ( 13.103 6.446 0.000) 14.603 4.170 ( 5.733 -1.483 0.000) 5.922 4.453 ( 9.739 1.659 0.000) 9.880 7.131 ( -12.899 12.058 0.000) 17.658 7.486 ( 14.437 -38.890 0.000) 41.483 8.546 ( -6.788 -24.767 0.000) 25.681 9.685 ( 16.136 -40.446 0.000) 43.545 9.977 ( -20.673 -21.669 0.000) 29.948 10.806 ( -3.079 -18.877 0.000) 19.126 11.166 ( -4.782 -39.689 0.000) 39.976 11.425 ( -8.686 -4.867 0.000) 9.957 11.719 ( -14.605 -23.370 0.000) 27.558 13.899 ( -2.669 7.543 0.000) 8.002 14.866 ( 7.730 24.360 0.000) 25.557 15.718 ( -1.481 24.563 0.000) 24.607 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 1.379 1.156 0.000) 1.800 2.003 ( 3.720 4.826 0.000) 6.094 2.372 ( -0.371 4.266 0.000) 4.282 2.468 ( 0.945 21.323 0.000) 21.344 2.782 ( -0.414 12.243 0.000) 12.250 2.927 ( 1.359 1.436 0.000) 1.977 3.086 ( 0.886 5.492 0.000) 5.563 3.237 ( 0.785 1.632 0.000) 1.811 3.278 ( -0.018 3.356 0.000) 3.356 4.277 ( 3.516 -1.981 0.000) 4.035 4.344 ( 5.137 4.891 0.000) 7.093 4.585 ( 3.429 1.161 0.000) 3.620 6.943 ( -5.312 16.733 0.000) 17.555 7.728 ( 8.046 -34.543 0.000) 35.468 8.452 ( -2.531 -22.926 0.000) 23.065 9.638 ( -10.914 -33.988 0.000) 35.698 9.936 ( 7.762 -52.349 0.000) 52.921 10.764 ( -1.113 -19.898 0.000) 19.929 11.103 ( -1.618 -41.746 0.000) 41.778 11.279 ( -5.160 -5.885 0.000) 7.827 11.516 ( -5.191 -21.564 0.000) 22.180 13.871 ( -0.500 10.507 0.000) 10.519 14.965 ( 2.456 24.745 0.000) 24.867 15.696 ( -0.628 25.557 0.000) 25.565 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 9.844 9.844 0.000) 13.922 1.394 ( 14.267 14.267 0.000) 20.177 2.381 ( 2.726 2.726 0.000) 3.855 2.519 ( 5.246 5.246 0.000) 7.419 2.662 ( 13.155 13.155 0.000) 18.604 2.845 ( 5.505 5.505 0.000) 7.785 2.927 ( 5.047 5.047 0.000) 7.137 3.117 ( 3.909 3.909 0.000) 5.528 3.512 ( 1.861 1.861 0.000) 2.632 3.781 ( 13.665 13.665 0.000) 19.325 4.108 ( 10.612 10.612 0.000) 15.008 4.198 ( -6.384 -6.384 0.000) 9.029 6.625 ( -13.304 -13.304 0.000) 18.815 7.542 ( -8.746 -8.746 0.000) 12.369 8.695 ( -16.120 -16.120 0.000) 22.797 8.797 ( -3.136 -3.136 0.000) 4.435 10.519 ( -10.391 -10.391 0.000) 14.695 10.659 ( -15.530 -15.530 0.000) 21.963 11.034 ( -21.281 -21.281 0.000) 30.096 11.706 ( -8.551 -8.551 0.000) 12.093 11.967 ( -20.538 -20.538 0.000) 29.045 14.085 ( -3.361 -3.361 0.000) 4.753 14.759 ( 19.527 19.527 0.000) 27.616 15.994 ( 8.334 8.334 0.000) 11.787 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 8.089 6.049 0.000) 10.100 1.714 ( 16.685 10.317 0.000) 19.617 2.431 ( 2.191 3.539 0.000) 4.162 2.594 ( 4.516 8.296 0.000) 9.445 2.902 ( 1.683 5.435 0.000) 5.690 2.923 ( 10.615 10.960 0.000) 15.258 3.042 ( 5.702 1.690 0.000) 5.947 3.193 ( 3.557 3.239 0.000) 4.810 3.489 ( -3.175 6.850 0.000) 7.550 4.053 ( 13.150 9.568 0.000) 16.263 4.100 ( -2.301 -2.100 0.000) 3.115 4.330 ( 11.364 8.676 0.000) 14.297 6.497 ( 0.812 -34.076 0.000) 34.085 7.405 ( -4.551 -5.456 0.000) 7.105 8.314 ( -18.506 -15.855 0.000) 24.369 8.868 ( 5.491 -20.110 0.000) 20.846 10.101 ( -29.353 -16.707 0.000) 33.775 10.452 ( -8.287 -26.833 0.000) 28.083 10.689 ( -13.398 -26.117 0.000) 29.353 11.492 ( -13.353 -10.648 0.000) 17.078 11.561 ( -19.231 -25.010 0.000) 31.549 14.056 ( 0.263 4.851 0.000) 4.858 15.090 ( 13.873 19.664 0.000) 24.065 16.095 ( 2.597 13.211 0.000) 13.464 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 4.084 3.489 0.000) 5.371 1.999 ( 11.458 9.683 0.000) 15.001 2.454 ( 0.015 3.739 0.000) 3.739 2.709 ( 6.644 8.853 0.000) 11.068 2.942 ( 2.239 5.703 0.000) 6.127 3.049 ( 2.595 14.622 0.000) 14.851 3.137 ( 4.059 2.003 0.000) 4.526 3.249 ( 2.026 2.498 0.000) 3.216 3.417 ( -3.438 7.907 0.000) 8.622 4.131 ( 4.691 -2.457 0.000) 5.296 4.290 ( 10.835 6.601 0.000) 12.688 4.529 ( 8.133 6.041 0.000) 10.131 6.659 ( 14.972 -42.168 0.000) 44.747 7.349 ( -2.150 7.624 0.000) 7.921 8.033 ( -8.750 -25.381 0.000) 26.847 8.943 ( 1.191 -31.859 0.000) 31.881 9.439 ( -36.115 -30.958 0.000) 47.568 10.312 ( -5.421 -31.825 0.000) 32.283 10.492 ( -7.281 -28.780 0.000) 29.687 11.177 ( -14.744 -30.366 0.000) 33.756 11.283 ( -11.055 -10.858 0.000) 15.495 14.081 ( 1.824 10.574 0.000) 10.731 15.303 ( 7.898 19.537 0.000) 21.073 16.118 ( 0.237 15.951 0.000) 15.953 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 1.031 2.627 0.000) 2.822 2.152 ( 4.004 9.881 0.000) 10.661 2.441 ( -0.756 2.720 0.000) 2.823 2.817 ( 3.329 10.099 0.000) 10.634 2.969 ( 0.419 5.999 0.000) 6.014 3.066 ( 0.067 16.155 0.000) 16.155 3.202 ( 2.110 5.613 0.000) 5.996 3.272 ( 0.428 1.843 0.000) 1.892 3.371 ( -1.134 6.399 0.000) 6.499 4.224 ( 3.243 -3.298 0.000) 4.626 4.455 ( 4.967 6.094 0.000) 7.862 4.634 ( 2.565 3.979 0.000) 4.734 6.998 ( 14.543 -37.257 0.000) 39.994 7.301 ( -2.030 18.050 0.000) 18.163 7.972 ( 0.569 -24.521 0.000) 24.528 8.808 ( -22.310 -46.595 0.000) 51.660 8.919 ( -2.165 -48.166 0.000) 48.215 10.247 ( -1.367 -32.612 0.000) 32.641 10.391 ( -2.870 -31.947 0.000) 32.076 10.987 ( -4.370 -32.126 0.000) 32.422 11.117 ( -5.064 -10.607 0.000) 11.754 14.111 ( 0.929 13.289 0.000) 13.321 15.404 ( 2.516 19.438 0.000) 19.600 16.117 ( -0.130 17.100 0.000) 17.101 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 5.222 5.222 0.000) 7.385 1.965 ( 14.162 14.162 0.000) 20.029 2.501 ( 3.094 3.094 0.000) 4.376 2.711 ( 5.709 5.709 0.000) 8.074 2.973 ( 2.281 2.281 0.000) 3.226 3.073 ( 2.269 2.269 0.000) 3.209 3.187 ( 13.303 13.303 0.000) 18.814 3.253 ( 2.748 2.748 0.000) 3.887 3.569 ( 1.359 1.359 0.000) 1.922 4.062 ( -1.185 -1.185 0.000) 1.676 4.237 ( 8.693 8.693 0.000) 12.294 4.517 ( 9.282 9.282 0.000) 13.127 5.991 ( -14.502 -14.502 0.000) 20.509 7.273 ( -4.404 -4.404 0.000) 6.229 7.991 ( -18.638 -18.638 0.000) 26.358 8.641 ( -4.142 -4.142 0.000) 5.857 9.710 ( -29.903 -29.903 0.000) 42.289 9.842 ( -26.397 -26.397 0.000) 37.330 10.275 ( -17.025 -17.025 0.000) 24.077 10.999 ( -28.371 -28.371 0.000) 40.122 11.288 ( -12.281 -12.281 0.000) 17.368 14.172 ( 6.540 6.540 0.000) 9.249 15.417 ( 13.577 13.577 0.000) 19.201 16.279 ( 6.008 6.008 0.000) 8.496 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 3.049 4.061 0.000) 5.078 2.217 ( 10.227 11.257 0.000) 15.209 2.523 ( -1.092 2.946 0.000) 3.142 2.841 ( 7.087 6.666 0.000) 9.729 3.022 ( 1.999 3.336 0.000) 3.889 3.154 ( 6.867 0.610 0.000) 6.894 3.293 ( 1.357 2.298 0.000) 2.669 3.389 ( 6.563 17.163 0.000) 18.375 3.557 ( -2.015 5.696 0.000) 6.042 4.079 ( 3.136 -2.495 0.000) 4.008 4.402 ( 8.802 4.478 0.000) 9.875 4.670 ( 5.825 7.527 0.000) 9.517 5.977 ( 12.439 -23.215 0.000) 26.337 7.323 ( 10.305 -9.190 0.000) 13.808 7.633 ( -16.059 -15.890 0.000) 22.592 8.545 ( -9.549 -7.533 0.000) 12.163 8.860 ( -48.744 -26.141 0.000) 55.311 9.562 ( -7.741 -43.459 0.000) 44.143 9.983 ( -13.031 -24.349 0.000) 27.617 10.502 ( -19.915 -36.885 0.000) 41.918 11.047 ( -11.432 -13.133 0.000) 17.412 14.294 ( 5.359 10.514 0.000) 11.801 15.625 ( 7.618 13.164 0.000) 15.210 16.353 ( 2.052 8.332 0.000) 8.581 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.970 4.130 0.000) 4.242 2.355 ( 4.065 8.936 0.000) 9.817 2.480 ( -2.350 1.247 0.000) 2.661 2.955 ( 3.504 6.873 0.000) 7.715 3.037 ( 0.106 3.088 0.000) 3.090 3.299 ( 5.395 4.253 0.000) 6.870 3.307 ( 0.143 1.693 0.000) 1.699 3.456 ( 1.118 20.039 0.000) 20.070 3.514 ( -1.832 7.247 0.000) 7.475 4.153 ( 2.826 -3.774 0.000) 4.715 4.570 ( 6.477 5.329 0.000) 8.388 4.733 ( 0.647 5.527 0.000) 5.565 6.381 ( 22.298 -22.304 0.000) 31.538 7.406 ( -6.121 -16.530 0.000) 17.627 7.666 ( 22.541 -3.231 0.000) 22.771 7.961 ( -35.418 -36.569 0.000) 50.909 8.207 ( -23.010 -16.423 0.000) 28.270 9.493 ( -0.355 -43.593 0.000) 43.594 9.777 ( -6.688 -31.441 0.000) 32.144 10.264 ( -4.956 -40.862 0.000) 41.162 10.874 ( -5.148 -13.561 0.000) 14.505 14.369 ( 2.033 12.341 0.000) 12.507 15.722 ( 2.413 12.915 0.000) 13.138 16.375 ( 0.419 9.439 0.000) 9.448 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 3.356 3.356 0.000) 4.746 2.381 ( 4.620 4.620 0.000) 6.533 2.540 ( -1.722 -1.722 0.000) 2.436 2.987 ( 7.575 7.575 0.000) 10.713 3.135 ( 6.399 6.399 0.000) 9.049 3.190 ( 5.548 5.548 0.000) 7.846 3.326 ( 1.058 1.058 0.000) 1.497 3.629 ( 1.644 1.644 0.000) 2.325 3.679 ( 11.156 11.156 0.000) 15.777 4.049 ( 0.055 0.055 0.000) 0.078 4.497 ( 6.985 6.985 0.000) 9.879 4.795 ( 4.546 4.546 0.000) 6.429 5.827 ( 7.455 7.455 0.000) 10.543 7.181 ( -4.621 -4.621 0.000) 6.536 7.364 ( -7.436 -7.436 0.000) 10.516 8.339 ( -36.496 -36.496 0.000) 51.614 8.509 ( -2.346 -2.346 0.000) 3.318 8.756 ( -27.148 -27.148 0.000) 38.393 9.520 ( -22.300 -22.300 0.000) 31.538 9.799 ( -31.277 -31.277 0.000) 44.232 10.791 ( -12.091 -12.091 0.000) 17.100 14.475 ( 7.514 7.514 0.000) 10.627 15.824 ( 7.282 7.282 0.000) 10.298 16.465 ( 3.494 3.494 0.000) 4.942 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 1.318 4.019 0.000) 4.229 2.430 ( 1.805 -0.610 0.000) 1.905 2.481 ( -3.241 -1.903 0.000) 3.759 3.105 ( 3.587 7.755 0.000) 8.544 3.183 ( 0.878 11.750 0.000) 11.783 3.335 ( -0.004 1.172 0.000) 1.172 3.368 ( 6.811 2.743 0.000) 7.343 3.633 ( -0.690 4.537 0.000) 4.589 3.804 ( 2.205 14.666 0.000) 14.830 4.085 ( 2.275 -2.870 0.000) 3.663 4.677 ( 8.741 6.231 0.000) 10.735 4.830 ( -1.110 3.886 0.000) 4.041 6.203 ( 26.192 4.700 0.000) 26.610 7.054 ( -4.994 -15.393 0.000) 16.183 7.435 ( -42.636 -16.783 0.000) 45.821 7.487 ( 13.784 -6.067 0.000) 15.060 8.288 ( -17.072 12.580 0.000) 21.206 8.568 ( -0.290 -48.834 0.000) 48.835 9.156 ( -12.144 -30.620 0.000) 32.940 9.419 ( -7.103 -43.359 0.000) 43.937 10.610 ( -5.316 -12.467 0.000) 13.553 14.577 ( 2.702 8.492 0.000) 8.912 15.917 ( 2.292 7.086 0.000) 7.448 16.505 ( 0.894 4.262 0.000) 4.355 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 1.658 1.658 0.000) 2.345 2.404 ( -0.777 -0.777 0.000) 1.099 2.424 ( -2.676 -2.676 0.000) 3.784 3.224 ( 3.458 3.458 0.000) 4.890 3.350 ( 0.337 0.337 0.000) 0.476 3.393 ( 4.849 4.849 0.000) 6.857 3.410 ( 3.383 3.383 0.000) 4.785 3.687 ( 1.045 1.045 0.000) 1.478 4.005 ( 4.618 4.618 0.000) 6.531 4.051 ( -0.000 -0.000 0.000) 0.000 4.807 ( 5.765 5.765 0.000) 8.154 4.870 ( -0.157 -0.157 0.000) 0.222 6.539 ( 27.024 27.024 0.000) 38.217 6.842 ( -5.698 -5.698 0.000) 8.058 7.181 ( -17.634 -17.634 0.000) 24.938 7.555 ( 9.577 9.577 0.000) 13.545 7.732 ( -26.571 -26.571 0.000) 37.577 8.457 ( -0.464 -0.464 0.000) 0.656 8.664 ( -15.834 -15.834 0.000) 22.393 8.696 ( -21.417 -21.417 0.000) 30.288 10.423 ( -5.444 -5.444 0.000) 7.700 14.692 ( 3.003 3.003 0.000) 4.247 16.007 ( 2.223 2.223 0.000) 3.144 16.556 ( 1.163 1.163 0.000) 1.644 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 0.000 12.421) 12.421 0.250 ( 0.000 0.000 12.421) 12.421 0.577 ( 0.000 0.000 29.468) 29.468 1.606 ( 0.000 0.000 -0.981) 0.981 1.606 ( 0.000 0.000 -0.981) 0.981 2.471 ( -0.000 -0.000 0.470) 0.470 2.471 ( 0.000 0.000 0.470) 0.470 2.597 ( 0.000 0.000 -1.275) 1.275 2.597 ( 0.000 0.000 -1.275) 1.275 3.355 ( 0.000 0.000 -11.976) 11.976 4.530 ( 0.000 0.000 6.295) 6.295 5.286 ( 0.000 0.000 -0.764) 0.764 6.865 ( 0.000 0.000 -0.193) 0.193 6.865 ( -0.000 0.000 -0.193) 0.193 8.388 ( -0.000 -0.000 0.123) 0.123 8.388 ( 0.000 0.000 0.123) 0.123 9.474 ( 0.000 0.000 0.416) 0.416 11.774 ( -0.000 -0.000 -0.176) 0.176 12.205 ( 0.000 0.000 0.128) 0.128 12.205 ( -0.000 -0.000 0.128) 0.128 13.114 ( 0.000 0.000 0.039) 0.039 13.114 ( 0.000 0.000 0.039) 0.039 14.989 ( -0.000 -0.000 1.388) 1.388 15.126 ( -0.000 -0.000 -0.839) 0.839 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 6.065 0.000 17.826) 18.829 0.586 ( 23.253 0.000 4.666) 23.716 0.841 ( 30.955 0.000 6.092) 31.549 1.641 ( 3.393 0.000 -0.764) 3.478 1.785 ( 16.516 0.000 1.350) 16.571 2.487 ( 1.286 0.000 0.540) 1.394 2.578 ( 7.893 0.000 -3.199) 8.517 2.598 ( 0.422 0.000 -1.283) 1.351 2.771 ( 12.043 0.000 -3.824) 12.636 3.285 ( -5.431 0.000 -6.579) 8.531 3.746 ( -15.580 0.000 21.253) 26.352 5.146 ( -13.267 0.000 -0.242) 13.269 6.974 ( 10.767 0.000 -0.158) 10.768 8.322 ( -6.875 0.000 1.228) 6.984 8.529 ( 14.042 0.000 0.092) 14.042 9.075 ( 80.428 0.000 -72.571) 108.329 9.464 ( -0.701 0.000 0.518) 0.872 11.708 ( -5.799 0.000 -0.288) 5.806 12.213 ( 0.853 0.000 0.075) 0.856 12.320 ( 4.186 0.000 17.078) 17.584 13.081 ( -3.374 0.000 0.082) 3.375 13.149 ( 6.443 0.000 -2.641) 6.963 14.941 ( -3.645 0.000 -11.938) 12.482 15.017 ( -9.715 0.000 -2.734) 10.092 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 13.250 0.000 10.559) 16.943 1.025 ( 20.607 0.000 1.713) 20.678 1.466 ( 29.765 0.000 -2.983) 29.914 1.725 ( 4.717 0.000 -0.278) 4.725 2.189 ( 23.228 0.000 4.679) 23.695 2.496 ( -0.814 0.000 0.216) 0.842 2.635 ( 3.637 0.000 -0.780) 3.720 2.748 ( 8.829 0.000 -5.916) 10.628 2.991 ( 10.037 0.000 1.006) 10.087 3.228 ( 0.003 0.000 -0.970) 0.970 3.694 ( 5.390 0.000 2.859) 6.101 4.804 ( -20.178 0.000 1.018) 20.204 7.267 ( 18.209 0.000 -0.078) 18.209 8.108 ( -14.938 0.000 2.791) 15.196 8.920 ( 24.980 0.000 0.027) 24.980 9.439 ( -1.300 0.000 1.139) 1.728 9.986 ( 26.066 0.000 -33.788) 42.674 11.559 ( -9.102 0.000 -1.235) 9.185 12.236 ( -11.503 0.000 25.871) 28.313 12.239 ( 1.822 0.000 -0.067) 1.824 12.981 ( -6.716 0.000 0.196) 6.719 13.398 ( 16.929 0.000 -1.514) 16.997 14.695 ( -18.361 0.000 -1.695) 18.439 14.941 ( -0.441 0.000 -18.555) 18.560 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 16.663 0.000 5.808) 17.646 1.384 ( 15.902 0.000 0.396) 15.907 1.815 ( 4.186 0.000 0.212) 4.192 1.955 ( 19.115 0.000 -6.734) 20.266 2.460 ( -2.681 0.000 -0.154) 2.685 2.641 ( 20.714 0.000 8.058) 22.226 2.730 ( 5.591 0.000 -0.163) 5.593 2.915 ( 7.782 0.000 -5.037) 9.270 3.130 ( 3.312 0.000 -4.078) 5.254 3.314 ( 10.502 0.000 3.708) 11.137 3.894 ( 13.711 0.000 -2.468) 13.932 4.413 ( -17.706 0.000 2.496) 17.881 7.656 ( 20.447 0.000 0.002) 20.447 7.745 ( -21.489 0.000 2.895) 21.683 9.396 ( -3.631 0.000 1.877) 4.087 9.479 ( 31.094 0.000 -0.021) 31.094 10.334 ( 10.755 0.000 -15.308) 18.709 11.370 ( -9.418 0.000 -1.910) 9.610 11.944 ( -16.392 0.000 16.378) 23.172 12.285 ( 2.775 0.000 -0.255) 2.786 12.816 ( -10.058 0.000 0.341) 10.064 13.737 ( 16.012 0.000 2.086) 16.147 14.313 ( -19.128 0.000 -0.601) 19.138 14.934 ( -0.641 0.000 -13.422) 13.437 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 14.612 0.000 4.542) 15.301 1.654 ( 11.665 0.000 -0.320) 11.669 1.885 ( 2.958 0.000 0.595) 3.017 2.217 ( 8.254 0.000 -7.209) 10.959 2.397 ( -3.618 0.000 -0.244) 3.626 2.841 ( 5.425 0.000 0.161) 5.427 2.901 ( 4.047 0.000 5.766) 7.045 3.041 ( 5.092 0.000 -3.133) 5.978 3.191 ( 4.579 0.000 -0.790) 4.647 3.620 ( 18.415 0.000 -0.920) 18.437 4.164 ( 5.492 0.000 -0.066) 5.492 4.201 ( 4.998 0.000 0.554) 5.029 7.291 ( -23.807 0.000 1.554) 23.857 8.038 ( 17.722 0.000 0.047) 17.722 9.279 ( -8.345 0.000 1.137) 8.422 10.111 ( 32.371 0.000 -0.020) 32.371 10.421 ( -1.624 0.000 -6.499) 6.699 11.222 ( -5.066 0.000 -1.074) 5.179 11.651 ( -12.332 0.000 6.904) 14.133 12.345 ( 3.228 0.000 -0.445) 3.258 12.585 ( -13.441 0.000 0.479) 13.450 13.919 ( -6.719 0.000 -3.199) 7.442 14.059 ( 2.823 0.000 5.472) 6.157 14.912 ( -1.507 0.000 -6.380) 6.555 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 7.360 0.000 4.714) 8.740 1.848 ( 8.003 0.000 -0.778) 8.040 1.932 ( 1.881 0.000 0.906) 2.087 2.317 ( 2.716 0.000 -5.916) 6.509 2.321 ( -3.980 0.000 -0.210) 3.986 2.898 ( -0.952 0.000 -0.302) 0.999 2.934 ( 3.842 0.000 0.319) 3.855 3.124 ( 3.389 0.000 -2.986) 4.517 3.260 ( 1.602 0.000 5.063) 5.310 3.953 ( 13.987 0.000 -4.765) 14.776 4.249 ( 8.320 0.000 4.186) 9.313 4.429 ( 9.974 0.000 -2.091) 10.190 6.850 ( -19.805 0.000 -0.414) 19.810 8.331 ( 11.669 0.000 0.054) 11.669 9.088 ( -10.015 0.000 -1.403) 10.113 10.315 ( -7.391 0.000 -3.444) 8.154 10.726 ( 29.528 0.000 0.009) 29.528 11.164 ( -1.348 0.000 1.542) 2.048 11.477 ( -5.512 0.000 2.076) 5.890 12.287 ( -16.482 0.000 0.487) 16.490 12.407 ( 2.589 0.000 -0.494) 2.636 13.738 ( -6.991 0.000 -1.732) 7.202 14.169 ( 3.951 0.000 2.019) 4.436 14.882 ( -1.348 0.000 -0.091) 1.351 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 1.051 0.000 4.982) 5.092 1.942 ( 1.158 0.000 0.055) 1.160 1.982 ( 3.190 0.000 -0.075) 3.191 2.251 ( -2.506 0.000 -0.071) 2.507 2.346 ( 0.582 0.000 -4.771) 4.806 2.905 ( 0.983 0.000 -2.060) 2.283 2.986 ( 1.380 0.000 0.379) 1.431 3.171 ( 1.296 0.000 -2.864) 3.143 3.271 ( 0.084 0.000 5.758) 5.759 4.143 ( 5.004 0.000 -6.292) 8.039 4.395 ( 4.579 0.000 4.811) 6.641 4.564 ( 3.468 0.000 -1.721) 3.871 6.564 ( -8.000 0.000 -1.847) 8.211 8.487 ( 4.030 0.000 0.047) 4.030 8.934 ( -4.492 0.000 -3.658) 5.793 10.195 ( -3.638 0.000 -2.736) 4.552 11.151 ( -0.231 0.000 3.491) 3.498 11.229 ( 19.021 0.000 -0.047) 19.021 11.415 ( -1.359 0.000 0.637) 1.501 11.959 ( -14.445 0.000 0.660) 14.460 12.445 ( 1.061 0.000 -0.604) 1.221 13.656 ( -1.805 0.000 -0.830) 1.987 14.209 ( 0.627 0.000 -1.245) 1.394 14.864 ( -0.459 0.000 4.058) 4.084 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 9.208 9.208 5.422) 14.106 0.555 ( 4.292 4.292 16.768) 17.833 1.231 ( 26.175 26.175 -0.103) 37.018 1.760 ( 7.451 7.451 -1.533) 10.648 1.864 ( 11.175 11.175 3.875) 16.272 2.511 ( -0.121 -0.121 -2.020) 2.028 2.540 ( 3.006 3.006 0.398) 4.269 2.763 ( 8.688 8.688 -0.743) 12.309 2.812 ( 5.631 5.631 -4.052) 8.935 3.274 ( -0.532 -0.532 -5.710) 5.760 3.685 ( -2.876 -2.876 12.657) 13.295 5.040 ( -10.561 -10.561 0.161) 14.937 6.900 ( 1.459 1.459 0.377) 2.098 8.252 ( -6.467 -6.467 0.435) 9.156 8.621 ( 8.760 8.760 1.784) 12.517 9.435 ( -2.604 -2.604 0.733) 3.755 9.618 ( 34.366 34.366 -52.787) 71.753 11.619 ( -7.478 -7.478 0.470) 10.585 12.112 ( -5.423 -5.423 -1.516) 7.817 12.377 ( -0.576 -0.576 27.767) 27.779 12.995 ( -6.061 -6.061 0.481) 8.585 13.294 ( 12.529 12.529 -2.806) 17.940 14.898 ( -9.980 -9.980 -1.683) 14.214 15.056 ( 6.519 6.519 -21.728) 23.603 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 12.829 4.423 8.791) 16.168 0.867 ( 21.429 -7.108 3.002) 22.775 1.724 ( 22.133 18.328 -3.913) 29.002 1.872 ( 5.820 13.406 -0.254) 14.617 2.216 ( 21.292 2.827 5.384) 22.144 2.506 ( -0.046 0.854 -2.196) 2.357 2.633 ( 5.711 1.715 -0.164) 5.965 2.864 ( 4.672 8.606 -3.075) 10.264 3.025 ( 11.867 4.511 0.906) 12.728 3.278 ( 1.153 4.184 -3.353) 5.484 3.703 ( 5.296 1.212 2.332) 5.912 4.753 ( -17.659 -5.335 1.317) 18.494 7.083 ( 15.252 -13.386 0.299) 20.296 8.067 ( -12.691 -4.492 1.856) 13.590 8.873 ( 16.797 -3.142 1.560) 17.159 9.376 ( -2.887 -6.339 1.189) 7.066 10.139 ( 19.205 12.774 -27.752) 36.085 11.451 ( -9.392 -10.044 -0.155) 13.752 12.022 ( -3.849 -15.054 -1.666) 15.627 12.254 ( -11.127 -1.645 25.115) 27.518 12.858 ( -8.000 -10.125 0.873) 12.934 13.609 ( 18.365 17.669 1.934) 25.558 14.624 ( -16.855 -7.604 -1.029) 18.520 15.154 ( 3.185 17.163 -21.533) 27.720 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 15.862 2.837 5.209) 16.934 1.273 ( 19.022 -7.017 0.817) 20.292 1.946 ( 4.795 12.571 -0.100) 13.455 2.111 ( 13.256 11.216 -4.948) 18.056 2.485 ( 0.925 2.442 -2.257) 3.452 2.649 ( 17.191 1.228 6.481) 18.413 2.760 ( 7.769 2.994 0.755) 8.360 2.967 ( 5.473 4.325 -2.498) 7.410 3.177 ( 2.194 5.087 -4.295) 7.009 3.380 ( 11.306 6.464 1.420) 13.100 3.894 ( 13.337 0.339 -2.088) 13.504 4.400 ( -16.393 -1.454 2.732) 16.682 7.434 ( 19.132 -20.119 -0.093) 27.763 7.750 ( -19.165 0.011 2.661) 19.349 9.185 ( 5.672 -16.975 0.450) 17.903 9.405 ( 14.242 -9.215 1.894) 17.068 10.400 ( 7.240 5.497 -13.344) 16.147 11.263 ( -8.978 -10.374 -1.318) 13.783 11.929 ( -9.620 -9.857 6.475) 15.220 12.018 ( -7.671 -14.292 6.589) 17.508 12.672 ( -11.104 -12.869 1.098) 17.033 13.968 ( 16.837 19.718 4.758) 26.362 14.278 ( -17.043 -3.829 -0.439) 17.473 15.189 ( 0.575 21.620 -14.563) 26.074 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 13.697 1.107 4.199) 14.369 1.599 ( 14.009 -3.511 -0.304) 14.446 2.028 ( 3.661 13.300 0.794) 13.817 2.272 ( 3.744 3.736 -3.829) 6.530 2.493 ( 0.277 8.948 -4.113) 9.852 2.842 ( 5.294 0.491 0.591) 5.350 2.941 ( 4.957 3.591 6.376) 8.839 3.067 ( 4.534 2.461 -2.111) 5.574 3.203 ( 2.862 1.585 -2.527) 4.133 3.680 ( 17.353 5.971 -1.530) 18.415 4.162 ( 6.270 -0.158 -0.061) 6.273 4.201 ( 4.302 0.117 1.176) 4.462 7.336 ( -21.931 4.274 1.591) 22.400 7.801 ( 17.399 -23.001 -0.289) 28.842 9.112 ( -7.951 -16.291 0.368) 18.131 9.876 ( 27.549 -21.477 0.961) 34.945 10.414 ( -5.514 -1.639 -5.767) 8.145 11.130 ( -4.157 -9.096 -0.927) 10.044 11.675 ( -12.180 1.074 5.826) 13.544 11.965 ( -0.912 -32.054 -1.357) 32.096 12.421 ( -14.323 -14.988 1.105) 20.761 13.965 ( -12.381 1.137 -1.282) 12.499 14.268 ( 11.603 20.505 6.184) 24.358 15.185 ( -0.788 23.429 -7.939) 24.750 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 7.092 -0.217 4.281) 8.287 1.825 ( 8.945 -1.126 -1.010) 9.072 2.086 ( 2.064 14.470 1.024) 14.652 2.298 ( -0.352 1.858 -1.709) 2.549 2.491 ( -0.443 11.395 -4.988) 12.447 2.902 ( 0.918 0.748 0.370) 1.241 2.975 ( 1.806 3.873 1.009) 4.390 3.144 ( 3.177 1.920 -2.297) 4.365 3.260 ( 1.648 0.146 3.636) 3.994 3.993 ( 13.120 3.956 -4.533) 14.434 4.246 ( 8.102 -0.386 4.143) 9.108 4.428 ( 10.041 -0.004 -1.773) 10.196 6.927 ( -18.476 7.629 -0.335) 19.992 8.101 ( 12.644 -22.820 -0.314) 26.091 8.933 ( -9.227 -15.170 -1.578) 17.826 10.234 ( -10.150 -8.926 -3.439) 13.947 10.419 ( 26.054 -28.792 1.034) 38.844 11.084 ( -1.217 -8.473 1.388) 8.672 11.486 ( -7.298 -0.132 1.721) 7.499 11.953 ( -0.500 -38.098 -1.751) 38.142 12.119 ( -15.738 -15.715 1.062) 22.265 13.782 ( -6.221 3.855 -0.907) 7.375 14.439 ( 5.819 22.968 4.596) 24.135 15.167 ( -0.863 24.405 -2.813) 24.581 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 1.387 -0.268 4.405) 4.626 1.948 ( 3.409 -0.663 -1.504) 3.784 2.107 ( 0.340 14.708 1.053) 14.750 2.281 ( -0.834 3.181 -0.718) 3.366 2.481 ( -0.375 11.218 -4.641) 12.146 2.924 ( 1.210 1.820 -0.404) 2.223 3.010 ( 1.128 2.521 0.372) 2.787 3.187 ( 1.187 1.601 -2.217) 2.981 3.274 ( 0.121 0.274 4.478) 4.488 4.171 ( 4.735 2.822 -5.596) 7.855 4.390 ( 4.559 -0.559 4.500) 6.430 4.563 ( 3.533 0.093 -1.476) 3.830 6.660 ( -7.495 9.567 -1.848) 12.293 8.279 ( 4.935 -20.538 -0.214) 21.124 8.793 ( -4.074 -13.837 -3.356) 14.809 10.067 ( -5.109 -13.699 -2.837) 14.893 10.869 ( 16.838 -36.632 1.246) 40.336 11.070 ( -0.327 -8.739 3.097) 9.277 11.360 ( -5.928 -2.657 0.303) 6.503 11.842 ( -9.052 -11.843 0.543) 14.916 11.953 ( -0.369 -41.137 -1.589) 41.169 13.709 ( -1.616 5.365 -0.598) 5.635 14.508 ( 1.508 24.649 2.765) 24.849 15.155 ( -0.295 24.873 0.360) 24.878 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 10.489 10.489 6.281) 16.109 0.905 ( 11.344 11.344 2.882) 16.299 2.061 ( 14.229 14.229 -4.283) 20.573 2.147 ( 11.697 11.697 -2.048) 16.668 2.321 ( 8.868 8.868 6.475) 14.114 2.551 ( 4.863 4.863 -3.150) 7.564 2.707 ( 5.289 5.289 -0.103) 7.481 2.980 ( 3.617 3.617 0.755) 5.170 3.224 ( 13.793 13.793 -0.267) 19.508 3.350 ( 2.836 2.836 -5.772) 7.028 3.761 ( 5.357 5.357 0.295) 7.581 4.590 ( -10.993 -10.993 2.241) 15.708 6.915 ( -2.085 -2.085 0.623) 3.014 7.927 ( -9.403 -9.403 1.194) 13.351 8.860 ( 2.332 2.332 3.152) 4.562 9.211 ( -9.301 -9.301 0.935) 13.187 10.384 ( 10.352 10.352 -17.925) 23.144 11.218 ( -12.522 -12.522 0.829) 17.728 11.727 ( -14.354 -14.354 -2.996) 20.519 12.159 ( -8.354 -8.354 19.265) 22.599 12.631 ( -12.637 -12.637 1.242) 17.914 14.004 ( 21.192 21.192 5.665) 30.501 14.419 ( -12.333 -12.333 -0.735) 17.457 15.454 ( 11.710 11.710 -19.237) 25.384 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 13.213 7.372 4.175) 15.696 1.226 ( 18.899 3.470 1.585) 19.280 2.238 ( 5.353 12.495 -1.903) 13.726 2.299 ( 4.254 10.555 -1.108) 11.434 2.542 ( 10.810 2.808 -1.931) 11.334 2.714 ( 10.222 5.806 2.439) 12.006 2.834 ( 8.018 4.100 -0.138) 9.006 3.050 ( 3.816 3.888 0.366) 5.460 3.327 ( -1.679 8.766 -5.345) 10.403 3.546 ( 14.889 9.943 -1.021) 17.933 3.932 ( 11.876 4.317 -1.624) 12.741 4.350 ( -12.064 -3.796 3.506) 13.124 6.987 ( 8.216 -22.575 -0.131) 24.024 7.710 ( -12.661 -5.061 2.004) 13.781 8.871 ( -5.731 -11.820 0.829) 13.162 9.132 ( 6.030 -17.601 2.177) 18.732 10.491 ( -0.951 2.441 -9.654) 10.003 10.993 ( -9.334 -16.147 -0.133) 18.651 11.469 ( -11.693 -24.979 -2.538) 27.697 11.936 ( -13.494 -4.833 11.096) 18.126 12.363 ( -14.719 -17.913 1.493) 23.233 14.173 ( -11.620 -5.586 -0.682) 12.911 14.406 ( 18.797 22.749 7.126) 30.358 15.611 ( 4.723 18.706 -13.557) 23.580 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 11.272 4.062 3.524) 12.489 1.584 ( 16.444 2.824 0.046) 16.685 2.322 ( 3.174 7.695 -2.082) 8.580 2.360 ( 3.139 12.502 0.745) 12.912 2.680 ( 3.607 8.892 -5.107) 10.870 2.871 ( 5.272 2.664 1.982) 6.231 3.012 ( 7.506 2.675 4.117) 8.969 3.127 ( 3.835 3.438 -0.527) 5.177 3.278 ( -1.989 6.392 -5.369) 8.581 3.840 ( 14.838 9.763 -2.018) 17.876 4.161 ( 2.272 -0.185 1.718) 2.855 4.219 ( 8.287 2.409 0.793) 8.666 7.199 ( 12.649 -35.616 -0.969) 37.808 7.432 ( -15.226 3.626 1.818) 15.757 8.699 ( -9.528 -23.184 -0.693) 25.075 9.376 ( 15.893 -27.100 2.017) 31.481 10.319 ( -15.568 -8.725 -4.425) 18.387 10.871 ( -3.733 -17.203 -0.696) 17.617 11.274 ( -8.038 -33.883 -1.760) 34.867 11.667 ( -12.978 -3.780 4.963) 14.399 12.052 ( -16.691 -21.915 1.416) 27.584 13.985 ( -7.115 1.727 -0.668) 7.352 14.725 ( 13.337 23.753 7.110) 28.154 15.663 ( 1.080 22.456 -8.569) 24.059 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 5.796 1.514 3.377) 6.877 1.849 ( 10.220 4.134 -1.153) 11.085 2.355 ( 0.572 3.705 -2.314) 4.406 2.436 ( 3.659 18.858 1.598) 19.276 2.715 ( 0.513 10.606 -5.039) 11.753 2.938 ( 2.243 3.264 1.924) 4.403 3.076 ( 0.664 5.656 1.775) 5.965 3.193 ( 2.716 2.973 -0.846) 4.114 3.277 ( 0.955 2.175 -0.486) 2.424 4.098 ( 10.406 6.121 -3.132) 12.472 4.234 ( 7.931 -0.531 3.532) 8.699 4.443 ( 9.822 2.051 -1.007) 10.084 7.130 ( -13.882 12.157 -0.091) 18.453 7.476 ( 14.427 -39.088 -0.983) 41.677 8.529 ( -7.325 -24.707 -1.703) 25.826 9.699 ( 15.760 -40.241 1.478) 43.242 9.949 ( -20.020 -21.520 -2.830) 29.528 10.815 ( -2.179 -19.217 0.904) 19.361 11.149 ( -4.848 -39.194 -1.560) 39.524 11.444 ( -9.730 -4.877 1.785) 11.029 11.732 ( -14.732 -23.437 1.163) 27.707 13.893 ( -2.601 7.571 -0.588) 8.027 14.927 ( 7.247 24.540 6.267) 26.344 15.670 ( -0.053 24.108 -4.986) 24.619 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 1.311 0.512 3.210) 3.505 1.984 ( 3.477 4.710 -1.915) 6.159 2.357 ( -0.128 4.018 -1.584) 4.321 2.479 ( 0.839 21.324 1.148) 21.371 2.716 ( -0.160 11.485 -4.865) 12.474 2.979 ( 1.630 3.956 3.121) 5.296 3.086 ( 0.376 5.034 0.031) 5.048 3.229 ( 0.891 2.517 -0.749) 2.773 3.289 ( 0.240 1.576 1.280) 2.045 4.241 ( 3.945 3.362 -2.524) 5.765 4.379 ( 4.615 0.163 2.434) 5.220 4.576 ( 3.468 1.507 -0.862) 3.878 6.926 ( -5.832 16.855 -1.731) 17.919 7.720 ( 8.156 -34.832 -0.777) 35.782 8.426 ( -2.766 -22.291 -2.464) 22.597 9.611 ( -10.764 -33.626 -2.654) 35.407 9.954 ( 7.712 -52.545 1.652) 53.134 10.786 ( -0.743 -20.468 2.170) 20.596 11.083 ( -1.732 -41.540 -1.836) 41.617 11.286 ( -5.414 -5.637 0.648) 7.843 11.526 ( -5.274 -21.491 0.947) 22.148 13.866 ( -0.451 10.497 -0.443) 10.516 15.017 ( 2.168 25.144 5.288) 25.785 15.668 ( -0.077 24.669 -2.903) 24.839 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 9.471 9.471 3.360) 13.809 1.407 ( 13.886 13.886 1.256) 19.678 2.340 ( 2.888 2.888 -3.761) 5.552 2.553 ( 5.088 5.088 3.076) 7.825 2.648 ( 13.414 13.414 -1.409) 19.023 2.842 ( 5.690 5.690 -0.235) 8.051 2.918 ( 4.941 4.941 -0.891) 7.044 3.124 ( 3.751 3.751 0.622) 5.341 3.435 ( 1.476 1.476 -7.421) 7.709 3.781 ( 13.739 13.739 0.064) 19.430 4.074 ( 9.192 9.192 -2.174) 13.180 4.258 ( -4.661 -4.661 4.462) 7.960 6.620 ( -13.605 -13.605 -0.504) 19.247 7.559 ( -8.736 -8.736 1.677) 12.467 8.698 ( -16.330 -16.330 0.347) 23.097 8.822 ( -3.455 -3.455 2.367) 5.429 10.450 ( -8.531 -8.531 -6.498) 13.703 10.664 ( -15.856 -15.856 0.363) 22.426 11.015 ( -20.592 -20.592 -1.724) 29.172 11.780 ( -10.765 -10.765 6.910) 16.719 11.981 ( -20.654 -20.654 1.310) 29.239 14.079 ( -3.392 -3.392 -0.632) 4.839 14.828 ( 19.465 19.465 7.341) 28.490 15.891 ( 9.967 9.967 -10.553) 17.609 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 7.871 5.702 2.806) 10.117 1.717 ( 16.084 10.354 0.258) 19.130 2.393 ( 2.517 3.394 -3.637) 5.575 2.623 ( 4.298 8.748 3.063) 10.216 2.864 ( 4.881 10.517 -2.341) 11.829 2.955 ( 7.310 6.524 1.687) 9.942 3.037 ( 6.800 0.512 -0.358) 6.829 3.196 ( 3.451 3.488 0.267) 4.914 3.417 ( -2.347 6.192 -6.942) 9.594 4.042 ( 11.705 10.321 -0.617) 15.618 4.143 ( -0.605 -1.480 3.617) 3.955 4.324 ( 10.749 8.137 -0.704) 13.500 6.486 ( 0.559 -34.023 -1.094) 34.046 7.421 ( -4.768 -5.694 1.609) 7.599 8.308 ( -19.118 -15.549 -0.558) 24.649 8.886 ( 5.216 -20.378 1.794) 21.111 10.068 ( -28.489 -16.214 -3.243) 32.940 10.442 ( -8.163 -27.102 -0.932) 28.320 10.682 ( -13.046 -25.349 -0.531) 28.514 11.525 ( -15.850 -13.598 2.944) 21.090 11.578 ( -18.201 -22.948 1.830) 29.346 14.049 ( 0.233 4.782 -0.697) 4.838 15.155 ( 13.589 19.393 6.890) 24.662 16.022 ( 3.940 13.910 -7.565) 16.317 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 3.890 3.041 2.401) 5.490 1.990 ( 10.882 9.922 -0.921) 14.755 2.428 ( 0.784 3.851 -2.586) 4.704 2.729 ( 5.872 9.102 2.130) 11.039 2.924 ( 2.191 9.243 -1.472) 9.612 3.058 ( 3.285 10.763 0.393) 11.260 3.147 ( 3.435 1.963 1.148) 4.120 3.254 ( 2.243 3.030 0.380) 3.789 3.374 ( -1.517 7.154 -4.109) 8.389 4.156 ( 4.457 -1.276 2.457) 5.247 4.285 ( 10.294 6.252 -0.519) 12.055 4.522 ( 8.310 6.012 -0.650) 10.277 6.645 ( 14.981 -42.080 -1.325) 44.687 7.354 ( -3.114 7.855 0.491) 8.464 8.019 ( -8.801 -25.052 -1.308) 26.585 8.955 ( 0.810 -32.189 1.160) 32.220 9.418 ( -35.603 -30.458 -2.046) 46.898 10.311 ( -4.875 -32.455 -0.209) 32.820 10.485 ( -7.590 -28.312 -0.554) 29.317 11.187 ( -14.830 -30.759 1.000) 34.162 11.303 ( -11.570 -10.578 1.866) 15.788 14.074 ( 1.836 10.438 -0.701) 10.622 15.362 ( 7.532 19.245 6.134) 21.558 16.068 ( 1.156 16.072 -5.280) 16.957 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 0.925 2.125 2.057) 3.099 2.133 ( 3.693 10.142 -1.809) 10.944 2.429 ( -0.289 3.273 -1.260) 3.519 2.819 ( 2.518 9.559 0.201) 9.887 2.949 ( 0.502 11.574 -1.185) 11.645 3.101 ( 1.150 11.245 2.508) 11.578 3.186 ( 0.960 4.592 -1.099) 4.818 3.282 ( 0.706 2.828 0.734) 3.006 3.358 ( -0.285 5.990 -1.157) 6.107 4.246 ( 3.175 -2.728 2.206) 4.732 4.444 ( 4.809 5.987 -1.179) 7.769 4.631 ( 2.679 4.143 -0.327) 4.945 6.985 ( 14.541 -37.291 -1.259) 40.045 7.287 ( -2.638 18.147 -1.343) 18.387 7.962 ( 0.756 -23.568 -0.961) 23.600 8.795 ( -21.965 -45.748 -1.331) 50.765 8.925 ( -2.475 -48.971 0.573) 49.036 10.257 ( -0.874 -33.315 0.888) 33.338 10.375 ( -3.325 -31.692 -1.417) 31.898 10.998 ( -4.295 -32.109 1.059) 32.412 11.129 ( -5.244 -10.331 1.196) 11.647 14.104 ( 0.942 13.082 -0.663) 13.132 15.458 ( 2.331 19.230 5.472) 20.129 16.080 ( 0.219 16.906 -3.951) 17.363 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 4.944 4.944 2.184) 7.324 1.967 ( 14.025 14.025 0.177) 19.834 2.465 ( 3.487 3.487 -3.528) 6.063 2.744 ( 5.605 5.605 3.498) 8.664 2.974 ( 2.279 2.279 0.130) 3.225 3.065 ( 2.684 2.684 -0.732) 3.866 3.184 ( 13.378 13.378 -0.223) 18.921 3.260 ( 2.892 2.892 0.610) 4.135 3.495 ( 1.909 1.909 -7.107) 7.602 4.105 ( -1.384 -1.384 3.865) 4.332 4.238 ( 8.583 8.583 0.095) 12.138 4.505 ( 9.348 9.348 -1.209) 13.275 5.982 ( -14.420 -14.420 -0.915) 20.413 7.284 ( -4.753 -4.753 1.031) 6.800 7.990 ( -18.624 -18.624 -0.163) 26.340 8.655 ( -4.302 -4.302 1.372) 6.237 9.679 ( -29.471 -29.471 -3.014) 41.787 9.839 ( -26.166 -26.166 -0.324) 37.006 10.276 ( -17.086 -17.086 0.061) 24.163 11.005 ( -28.604 -28.604 0.572) 40.457 11.316 ( -12.722 -12.722 2.710) 18.194 14.163 ( 6.437 6.437 -0.864) 9.144 15.477 ( 13.205 13.205 6.185) 19.672 16.220 ( 6.725 6.725 -6.102) 11.299 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 2.808 3.766 1.651) 4.979 2.215 ( 10.034 11.783 -0.198) 15.478 2.504 ( 0.130 3.588 -1.864) 4.045 2.867 ( 6.359 6.719 2.637) 9.619 3.022 ( 2.163 3.206 0.095) 3.868 3.145 ( 6.013 0.914 -0.706) 6.122 3.305 ( 1.767 2.518 0.997) 3.233 3.390 ( 6.382 16.637 -0.122) 17.820 3.509 ( 0.110 5.841 -4.595) 7.433 4.110 ( 2.299 -2.691 2.816) 4.523 4.399 ( 8.638 4.404 -0.279) 9.700 4.663 ( 6.104 7.565 -0.730) 9.748 5.968 ( 12.405 -22.864 -0.878) 26.027 7.326 ( 9.898 -9.667 0.276) 13.839 7.629 ( -16.182 -15.320 -0.329) 22.286 8.553 ( -10.052 -7.480 0.843) 12.558 8.846 ( -48.062 -26.034 -1.427) 54.679 9.557 ( -7.582 -43.247 -0.489) 43.910 9.979 ( -13.301 -24.314 -0.325) 27.716 10.507 ( -19.768 -37.220 0.432) 42.147 11.068 ( -11.712 -13.108 2.039) 17.696 14.283 ( 5.273 10.306 -1.047) 11.624 15.677 ( 7.292 12.782 5.427) 15.684 16.307 ( 2.583 8.624 -4.815) 10.210 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.858 3.848 1.264) 4.140 2.349 ( 3.691 10.038 -0.694) 10.718 2.483 ( -1.471 2.087 0.312) 2.572 2.960 ( 2.400 6.909 0.608) 7.339 3.049 ( 0.830 3.092 1.029) 3.363 3.260 ( 3.539 3.489 -2.250) 5.455 3.335 ( 1.424 2.508 1.273) 3.152 3.439 ( 0.032 15.459 -1.975) 15.584 3.516 ( 0.322 11.112 0.407) 11.124 4.172 ( 2.589 -4.262 1.824) 5.309 4.564 ( 6.315 5.557 -0.550) 8.430 4.731 ( 0.878 5.514 -0.221) 5.588 6.369 ( 21.959 -22.141 -1.189) 31.206 7.401 ( -6.185 -15.234 -0.481) 16.449 7.663 ( 22.619 -4.631 -0.193) 23.089 7.959 ( -34.676 -36.110 -0.205) 50.063 8.204 ( -23.735 -16.036 -0.275) 28.646 9.491 ( -0.136 -44.014 -0.108) 44.015 9.768 ( -6.958 -30.949 -0.857) 31.733 10.274 ( -4.700 -41.004 0.950) 41.283 10.891 ( -5.278 -13.402 1.634) 14.496 14.357 ( 2.000 12.057 -1.159) 12.277 15.770 ( 2.277 12.574 4.913) 13.690 16.336 ( 0.621 9.498 -4.045) 10.342 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 3.176 3.176 1.181) 4.645 2.392 ( 5.393 5.393 1.141) 7.712 2.540 ( -0.504 -0.504 0.040) 0.714 3.010 ( 7.287 7.287 2.297) 10.558 3.123 ( 5.870 5.870 -0.853) 8.345 3.186 ( 4.997 4.997 -0.414) 7.079 3.343 ( 1.388 1.388 1.390) 2.406 3.585 ( 2.380 2.380 -4.319) 5.475 3.679 ( 11.149 11.149 -0.009) 15.766 4.072 ( -0.581 -0.581 2.037) 2.197 4.490 ( 6.838 6.838 -0.761) 9.700 4.790 ( 4.711 4.711 -0.468) 6.678 5.823 ( 7.551 7.551 -0.333) 10.684 7.181 ( -3.980 -3.980 -0.079) 5.629 7.360 ( -8.476 -8.476 -0.327) 11.991 8.315 ( -35.712 -35.712 -2.153) 50.551 8.527 ( -2.706 -2.706 1.623) 4.156 8.760 ( -27.194 -27.194 0.369) 38.459 9.518 ( -22.096 -22.096 -0.141) 31.248 9.799 ( -31.294 -31.294 -0.043) 44.256 10.811 ( -12.186 -12.186 1.976) 17.346 14.460 ( 7.338 7.338 -1.429) 10.476 15.870 ( 6.986 6.986 4.717) 10.948 16.424 ( 3.748 3.748 -4.228) 6.780 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 1.250 3.947 0.934) 4.244 2.453 ( 2.086 0.689 2.236) 3.135 2.501 ( -2.696 -0.819 1.955) 3.430 3.118 ( 2.966 8.615 1.223) 9.193 3.177 ( 1.236 10.196 -0.398) 10.278 3.323 ( 3.616 2.927 -1.642) 4.934 3.372 ( 2.530 1.273 0.854) 2.958 3.602 ( -0.122 4.842 -2.999) 5.696 3.809 ( 2.463 14.037 0.483) 14.259 4.094 ( 1.846 -3.327 0.853) 3.899 4.671 ( 8.926 6.106 -0.572) 10.830 4.827 ( -1.081 3.860 -0.263) 4.017 6.194 ( 25.524 4.826 -0.815) 25.989 7.065 ( -4.837 -14.884 1.061) 15.686 7.421 ( -31.165 -14.883 -1.328) 34.562 7.472 ( 2.463 -9.448 -1.564) 9.888 8.301 ( -17.017 13.225 1.262) 21.588 8.561 ( -0.864 -48.920 -0.695) 48.933 9.162 ( -11.733 -29.654 0.517) 31.895 9.426 ( -6.603 -43.403 0.712) 43.908 10.628 ( -5.415 -12.510 1.753) 13.744 14.560 ( 2.634 8.265 -1.670) 8.834 15.958 ( 2.181 6.818 4.288) 8.344 16.469 ( 0.992 4.362 -3.851) 5.903 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 1.664 1.664 0.899) 2.519 2.443 ( -0.396 -0.396 3.891) 3.931 2.461 ( -2.139 -2.139 3.720) 4.794 3.246 ( 3.652 3.652 2.284) 5.647 3.358 ( 3.574 3.574 -1.027) 5.158 3.383 ( 3.109 3.109 -2.718) 5.169 3.384 ( 1.426 1.426 0.768) 2.158 3.661 ( 1.292 1.292 -2.597) 3.176 4.004 ( 4.603 4.603 -0.088) 6.510 4.053 ( -0.305 -0.305 0.187) 0.470 4.801 ( 5.876 5.876 -0.589) 8.330 4.867 ( -0.241 -0.241 -0.359) 0.495 6.529 ( 26.611 26.611 -0.965) 37.645 6.859 ( -5.460 -5.460 1.714) 7.910 7.170 ( -17.411 -17.411 -1.023) 24.644 7.504 ( 8.112 8.112 -4.839) 12.451 7.720 ( -27.084 -27.084 -1.256) 38.323 8.483 ( -0.258 -0.258 2.430) 2.457 8.682 ( -16.145 -16.145 1.918) 22.913 8.718 ( -19.230 -19.230 1.894) 27.261 10.439 ( -5.543 -5.543 1.570) 7.994 14.672 ( 2.918 2.918 -1.980) 4.577 16.045 ( 2.124 2.124 3.909) 4.930 16.521 ( 1.205 1.205 -3.690) 4.064 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 0.000 7.652) 7.652 0.442 ( 0.000 0.000 7.652) 7.652 1.056 ( -0.000 -0.000 20.462) 20.462 1.584 ( 0.000 0.000 -1.161) 1.161 1.584 ( 0.000 0.000 -1.161) 1.161 2.484 ( 0.000 0.000 0.859) 0.859 2.484 ( -0.000 0.000 0.859) 0.859 2.567 ( 0.000 0.000 -1.676) 1.676 2.567 ( 0.000 0.000 -1.676) 1.676 3.106 ( 0.000 0.000 -12.675) 12.675 4.645 ( 0.000 0.000 5.153) 5.153 5.269 ( 0.000 0.000 -0.925) 0.925 6.861 ( 0.000 0.000 -0.190) 0.190 6.861 ( 0.000 -0.000 -0.190) 0.190 8.390 ( 0.000 0.000 0.121) 0.121 8.390 ( 0.000 -0.000 0.121) 0.121 9.482 ( 0.000 0.000 0.417) 0.417 11.770 ( 0.000 0.000 -0.177) 0.177 12.208 ( -0.000 0.000 0.128) 0.128 12.208 ( -0.000 -0.000 0.128) 0.128 13.115 ( -0.000 0.000 0.039) 0.039 13.115 ( -0.000 0.000 0.039) 0.039 15.023 ( -0.000 0.000 2.207) 2.207 15.103 ( 0.000 0.000 -1.657) 1.657 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 18.899 0.000 4.350) 19.393 0.753 ( 17.167 0.000 8.758) 19.272 0.983 ( 4.219 0.000 7.443) 8.555 1.624 ( 3.853 0.000 -0.895) 3.956 1.827 ( 20.026 0.000 2.983) 20.247 2.503 ( 1.387 0.000 1.154) 1.804 2.567 ( 0.451 0.000 -1.908) 1.961 2.570 ( 6.508 0.000 2.214) 6.874 2.714 ( 12.737 0.000 -2.852) 13.052 3.093 ( 0.348 0.000 -11.331) 11.336 4.068 ( -27.931 0.000 11.683) 30.276 5.140 ( -12.319 0.000 -0.310) 12.323 6.971 ( 10.834 0.000 -0.156) 10.835 8.186 ( 83.425 0.000 -26.359) 87.490 8.348 ( -4.982 0.000 1.224) 5.130 8.531 ( 13.983 0.000 0.091) 13.984 9.476 ( -0.430 0.000 0.641) 0.772 11.704 ( -6.228 0.000 -0.214) 6.232 12.215 ( 0.746 0.000 0.075) 0.750 12.492 ( 23.855 0.000 3.977) 24.184 13.082 ( -3.287 0.000 0.082) 3.288 13.113 ( 0.252 0.000 -1.155) 1.182 14.824 ( -16.228 0.000 -1.729) 16.319 14.980 ( -11.263 0.000 -1.869) 11.417 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 7.268 0.000 9.903) 12.284 1.060 ( 18.716 0.000 1.738) 18.797 1.397 ( 25.441 0.000 -4.072) 25.765 1.719 ( 5.301 0.000 -0.320) 5.310 2.285 ( 25.573 0.000 4.604) 25.985 2.502 ( -1.549 0.000 0.297) 1.577 2.618 ( 4.610 0.000 -0.871) 4.691 2.694 ( 6.388 0.000 0.040) 6.388 2.951 ( 8.790 0.000 -3.961) 9.641 3.184 ( 8.935 0.000 -3.335) 9.537 3.765 ( -4.798 0.000 3.887) 6.175 4.823 ( -18.675 0.000 0.905) 18.697 7.265 ( 18.300 0.000 -0.076) 18.301 8.166 ( -13.906 0.000 2.833) 14.192 8.920 ( 24.913 0.000 0.026) 24.913 9.419 ( 33.914 0.000 -15.610) 37.334 9.483 ( 10.051 0.000 -4.831) 11.151 11.541 ( -9.943 0.000 -0.801) 9.976 12.238 ( 1.643 0.000 -0.066) 1.644 12.677 ( -12.693 0.000 20.128) 23.796 12.985 ( -6.575 0.000 0.195) 6.577 13.328 ( 23.936 0.000 -6.434) 24.786 14.588 ( -6.530 0.000 -11.088) 12.868 14.695 ( -15.300 0.000 -3.441) 15.683 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 14.198 0.000 6.173) 15.482 1.392 ( 14.911 0.000 0.398) 14.916 1.819 ( 4.652 0.000 0.216) 4.657 1.831 ( 17.693 0.000 -5.726) 18.596 2.456 ( -2.879 0.000 -0.160) 2.884 2.726 ( 6.053 0.000 -0.163) 6.056 2.787 ( 22.966 0.000 6.152) 23.776 2.842 ( 9.129 0.000 -2.144) 9.377 3.037 ( 1.176 0.000 -4.549) 4.699 3.370 ( 9.245 0.000 1.770) 9.413 3.845 ( 11.626 0.000 -2.234) 11.839 4.460 ( -16.669 0.000 2.089) 16.799 7.656 ( 20.515 0.000 0.003) 20.515 7.805 ( -22.234 0.000 2.975) 22.433 9.434 ( -3.497 0.000 1.910) 3.985 9.479 ( 31.068 0.000 -0.022) 31.068 10.060 ( 21.094 0.000 -11.859) 24.199 11.339 ( -9.644 0.000 -1.317) 9.734 12.246 ( -25.825 0.000 13.883) 29.320 12.280 ( 2.577 0.000 -0.248) 2.589 12.823 ( -9.912 0.000 0.334) 9.917 13.766 ( 16.914 0.000 0.489) 16.921 14.310 ( -16.355 0.000 0.725) 16.371 14.656 ( 5.546 0.000 -13.955) 15.017 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 14.259 0.000 4.927) 15.086 1.648 ( 11.146 0.000 -0.290) 11.150 1.897 ( 3.263 0.000 0.572) 3.313 2.088 ( 8.962 0.000 -5.696) 10.619 2.392 ( -3.636 0.000 -0.250) 3.645 2.844 ( 5.661 0.000 0.160) 5.663 2.956 ( -3.607 0.000 -0.150) 3.610 2.978 ( 4.992 0.000 -3.000) 5.824 3.225 ( 13.836 0.000 4.179) 14.453 3.599 ( 14.195 0.000 -1.236) 14.249 4.126 ( 14.742 0.000 -2.574) 14.965 4.242 ( -3.590 0.000 2.276) 4.251 7.323 ( -25.735 0.000 1.607) 25.785 8.039 ( 17.746 0.000 0.048) 17.746 9.301 ( -10.215 0.000 1.063) 10.270 10.110 ( 32.396 0.000 -0.021) 32.396 10.295 ( 3.188 0.000 -5.867) 6.677 11.204 ( -3.276 0.000 -0.712) 3.353 11.787 ( -19.059 0.000 6.489) 20.134 12.336 ( 3.066 0.000 -0.411) 3.094 12.595 ( -13.334 0.000 0.445) 13.341 13.855 ( -7.897 0.000 -3.321) 8.567 14.167 ( 2.696 0.000 5.368) 6.007 14.779 ( 6.156 0.000 -6.668) 9.075 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 7.717 0.000 4.963) 9.175 1.834 ( 7.793 0.000 -0.569) 7.813 1.948 ( 1.960 0.000 0.702) 2.082 2.209 ( 3.916 0.000 -4.764) 6.167 2.316 ( -3.889 0.000 -0.216) 3.895 2.875 ( -2.631 0.000 -1.686) 3.125 2.940 ( 3.946 0.000 0.317) 3.959 3.062 ( 3.348 0.000 -3.138) 4.589 3.370 ( 2.223 0.000 5.644) 6.066 3.873 ( 12.304 0.000 -3.387) 12.761 4.315 ( 8.645 0.000 2.507) 9.001 4.384 ( 10.521 0.000 -2.331) 10.776 6.842 ( -21.795 0.000 -0.394) 21.798 8.332 ( 11.664 0.000 0.055) 11.664 9.060 ( -12.855 0.000 -1.322) 12.923 10.244 ( -6.039 0.000 -3.498) 6.979 10.726 ( 29.548 0.000 0.008) 29.548 11.196 ( 1.270 0.000 1.515) 1.976 11.522 ( -8.272 0.000 2.275) 8.579 12.298 ( -16.330 0.000 0.609) 16.341 12.396 ( 2.420 0.000 -0.615) 2.497 13.699 ( -5.661 0.000 -2.052) 6.021 14.206 ( -0.097 0.000 1.557) 1.560 14.885 ( 4.464 0.000 0.458) 4.488 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.144 0.000 5.153) 5.278 1.943 ( 2.641 0.000 0.059) 2.642 1.980 ( 1.538 0.000 -0.079) 1.541 2.250 ( -2.334 0.000 -0.071) 2.335 2.257 ( 1.134 0.000 -4.001) 4.159 2.864 ( 0.613 0.000 -1.962) 2.055 2.994 ( 1.408 0.000 0.377) 1.457 3.109 ( 1.300 0.000 -3.234) 3.486 3.382 ( 0.027 0.000 5.141) 5.141 4.047 ( 4.746 0.000 -3.698) 6.017 4.460 ( 4.346 0.000 2.093) 4.824 4.526 ( 3.697 0.000 -1.900) 4.157 6.527 ( -8.805 0.000 -1.790) 8.985 8.488 ( 4.024 0.000 0.048) 4.024 8.863 ( -5.756 0.000 -3.325) 6.647 10.138 ( -3.362 0.000 -2.836) 4.399 11.220 ( 0.794 0.000 3.240) 3.336 11.228 ( 18.833 0.000 -0.050) 18.833 11.429 ( -1.977 0.000 0.759) 2.118 11.973 ( -14.217 0.000 0.701) 14.234 12.432 ( 1.026 0.000 -0.643) 1.211 13.638 ( -1.132 0.000 -0.889) 1.439 14.184 ( -1.201 0.000 -1.225) 1.715 14.946 ( 1.594 0.000 3.997) 4.303 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 7.355 7.355 5.081) 11.576 0.842 ( -0.584 -0.584 12.635) 12.662 1.217 ( 22.140 22.140 -1.547) 31.349 1.726 ( 6.976 6.976 -1.804) 10.029 1.954 ( 13.664 13.664 4.875) 19.929 2.497 ( -1.647 -1.647 0.572) 2.398 2.548 ( 2.893 2.893 0.394) 4.111 2.748 ( 9.075 9.075 -0.741) 12.856 2.763 ( 7.754 7.754 -0.830) 10.998 3.102 ( 1.687 1.687 -10.853) 11.112 3.905 ( -11.443 -11.443 9.000) 18.517 5.043 ( -9.717 -9.717 0.116) 13.743 6.908 ( 1.885 1.885 0.376) 2.692 8.261 ( -6.147 -6.147 0.442) 8.704 8.657 ( 10.050 10.050 1.744) 14.320 8.863 ( 48.336 48.336 -26.302) 73.243 9.450 ( -2.344 -2.344 0.779) 3.405 11.626 ( -7.169 -7.169 0.159) 10.139 12.084 ( -6.570 -6.570 -1.217) 9.371 12.780 ( 12.891 12.891 15.878) 24.176 13.004 ( -5.675 -5.675 0.442) 8.038 13.209 ( 12.260 12.260 -6.259) 18.434 14.747 ( -5.247 -5.247 -9.222) 11.837 14.876 ( -10.088 -10.088 -1.783) 14.378 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 11.912 0.165 6.891) 13.762 0.935 ( 14.921 -3.774 3.977) 15.897 1.657 ( 20.699 18.555 -2.907) 27.950 1.854 ( 6.349 11.894 -1.263) 13.542 2.322 ( 21.642 3.861 4.978) 22.540 2.468 ( -0.592 -1.872 -1.544) 2.498 2.632 ( 5.438 2.309 0.026) 5.908 2.838 ( 4.300 11.357 0.518) 12.155 3.004 ( 9.396 5.484 -2.682) 11.205 3.195 ( 8.622 1.063 -4.805) 9.927 3.757 ( -2.157 -0.556 2.807) 3.583 4.778 ( -16.288 -4.736 1.179) 17.003 7.090 ( 14.875 -12.649 0.302) 19.528 8.105 ( -10.916 -5.982 1.827) 12.581 8.905 ( 15.588 -0.599 1.621) 15.684 9.401 ( -2.033 -6.442 1.280) 6.875 9.681 ( 32.790 20.199 -18.513) 42.730 11.449 ( -10.375 -8.791 -0.205) 13.600 11.988 ( -3.490 -17.482 -1.537) 17.893 12.682 ( -17.788 -3.555 17.996) 25.552 12.879 ( -7.562 -9.383 1.511) 12.146 13.652 ( 25.826 26.049 2.233) 36.749 14.600 ( -16.048 -6.644 -1.433) 17.428 14.733 ( 3.612 11.215 -19.830) 23.066 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 13.934 1.833 5.618) 15.135 1.289 ( 17.495 -5.987 0.615) 18.501 1.946 ( 6.905 12.726 0.263) 14.481 2.019 ( 11.582 13.202 -4.308) 18.083 2.446 ( -0.391 -0.078 -1.775) 1.819 2.725 ( 9.144 0.599 1.255) 9.249 2.808 ( 19.238 1.285 3.830) 19.657 2.934 ( 5.387 7.645 -0.612) 9.373 3.082 ( 0.002 4.664 -4.798) 6.691 3.402 ( 10.972 3.498 0.588) 11.531 3.854 ( 11.533 1.056 -1.847) 11.727 4.451 ( -15.370 -1.014 2.277) 15.571 7.433 ( 18.780 -20.173 -0.077) 27.562 7.805 ( -19.360 -0.517 2.705) 19.555 9.194 ( 6.036 -17.272 0.453) 18.302 9.445 ( 13.289 -8.099 1.937) 15.683 10.159 ( 15.942 8.347 -10.533) 20.851 11.242 ( -9.617 -9.456 -0.913) 13.518 11.938 ( -1.910 -25.927 -0.953) 26.015 12.244 ( -24.004 -2.543 11.377) 26.685 12.695 ( -11.171 -11.931 1.174) 16.387 14.077 ( 13.527 23.237 5.853) 27.517 14.282 ( -11.759 -1.899 1.793) 12.046 14.864 ( 7.792 19.131 -18.088) 27.456 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 13.407 0.553 4.620) 14.192 1.592 ( 13.130 -3.301 -0.436) 13.546 2.047 ( 4.091 13.883 1.156) 14.519 2.190 ( 5.537 6.837 -4.192) 9.746 2.433 ( -0.929 5.218 -2.183) 5.732 2.846 ( 4.816 0.757 0.052) 4.876 3.007 ( -3.030 4.294 -0.701) 5.302 3.028 ( 4.098 4.853 -1.233) 6.470 3.199 ( 13.236 -2.419 2.832) 13.750 3.649 ( 14.236 5.198 -1.602) 15.240 4.131 ( 14.577 0.727 -2.051) 14.739 4.247 ( -3.498 0.456 2.408) 4.271 7.370 ( -23.714 4.382 1.687) 24.174 7.795 ( 17.273 -23.626 -0.345) 29.269 9.118 ( -9.245 -17.638 0.263) 19.915 9.897 ( 27.173 -19.833 1.122) 33.659 10.299 ( -1.395 -0.595 -5.449) 5.657 11.115 ( -2.662 -8.874 -0.597) 9.284 11.792 ( -17.088 -1.814 5.777) 18.129 11.935 ( -2.011 -31.316 -1.658) 31.424 12.442 ( -14.414 -14.271 0.979) 20.307 13.937 ( -11.975 2.717 -1.472) 12.367 14.413 ( 9.941 23.395 8.557) 26.821 15.003 ( 6.143 20.275 -10.370) 23.587 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 7.306 -0.896 4.637) 8.700 1.803 ( 8.359 -1.510 -1.089) 8.564 2.108 ( 2.031 14.911 1.184) 15.095 2.255 ( 1.473 2.693 -2.478) 3.945 2.412 ( -1.024 9.650 -2.983) 10.152 2.893 ( 0.005 1.938 -1.057) 2.208 2.980 ( 1.706 3.870 -0.124) 4.231 3.098 ( 2.955 3.439 -2.174) 5.029 3.348 ( 2.638 -2.154 4.756) 5.850 3.918 ( 11.963 4.595 -3.113) 13.188 4.310 ( 8.158 -0.554 2.459) 8.539 4.390 ( 10.467 0.704 -1.930) 10.666 6.920 ( -20.533 7.802 -0.314) 21.968 8.094 ( 12.738 -23.520 -0.324) 26.749 8.901 ( -11.445 -15.464 -1.526) 19.299 10.165 ( -9.288 -8.590 -3.304) 13.075 10.439 ( 26.381 -27.605 0.886) 38.194 11.112 ( 1.089 -8.817 1.339) 8.984 11.524 ( -9.876 -0.501 1.962) 10.081 11.919 ( -0.524 -38.894 -1.606) 38.931 12.138 ( -15.970 -15.173 0.798) 22.043 13.762 ( -5.788 4.619 -1.024) 7.475 14.536 ( 2.985 27.148 4.922) 27.751 15.106 ( 4.316 19.836 -3.165) 20.546 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 1.404 -1.238 4.731) 5.088 1.918 ( 3.116 -1.376 -1.484) 3.715 2.128 ( 0.300 14.957 1.035) 14.996 2.263 ( -0.200 2.122 -1.077) 2.388 2.399 ( -0.287 11.194 -3.495) 11.731 2.906 ( 1.039 4.051 -1.187) 4.348 3.017 ( 1.180 2.366 0.332) 2.665 3.141 ( 1.188 3.022 -2.365) 4.017 3.365 ( 0.066 -1.698 4.389) 4.706 4.087 ( 4.612 4.072 -3.226) 6.947 4.451 ( 4.332 -1.015 2.019) 4.886 4.532 ( 3.714 0.634 -1.596) 4.092 6.622 ( -8.384 9.570 -1.818) 12.853 8.275 ( 5.028 -21.034 -0.198) 21.627 8.726 ( -5.075 -13.274 -3.100) 14.545 10.008 ( -4.920 -13.781 -2.887) 14.915 10.895 ( 17.364 -35.300 1.269) 39.360 11.131 ( 0.588 -9.459 2.886) 9.907 11.367 ( -6.822 -2.698 0.368) 7.346 11.856 ( -8.813 -13.252 0.835) 15.936 11.918 ( -0.913 -40.410 -1.873) 40.464 13.696 ( -1.380 5.667 -0.616) 5.865 14.560 ( 0.191 29.648 2.358) 29.743 15.166 ( 1.601 19.602 0.683) 19.679 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 10.462 10.462 3.097) 15.116 0.997 ( 8.082 8.082 6.052) 12.933 2.001 ( 14.710 14.710 -2.083) 20.908 2.103 ( 11.747 11.747 -2.344) 16.778 2.406 ( 3.038 3.038 1.635) 4.597 2.512 ( 9.273 9.273 0.015) 13.113 2.705 ( 4.841 4.841 -0.132) 6.848 3.002 ( 4.278 4.278 2.159) 6.423 3.218 ( 2.710 2.710 -7.707) 8.608 3.219 ( 13.988 13.988 -0.201) 19.783 3.769 ( 2.727 2.727 0.429) 3.881 4.633 ( -9.919 -9.919 1.926) 14.159 6.928 ( -2.387 -2.387 0.625) 3.434 7.952 ( -9.006 -9.006 1.194) 12.792 8.925 ( 2.388 2.388 3.175) 4.635 9.231 ( -9.399 -9.399 1.040) 13.333 10.075 ( 17.555 17.555 -12.964) 28.007 11.230 ( -12.535 -12.535 0.323) 17.730 11.671 ( -14.436 -14.436 -2.500) 20.568 12.502 ( -14.894 -14.894 14.906) 25.804 12.655 ( -12.360 -12.360 1.135) 17.517 14.166 ( 24.316 24.316 11.732) 36.334 14.404 ( -11.851 -11.851 -0.657) 16.773 15.020 ( 15.485 15.485 -24.837) 33.112 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 12.157 6.427 4.613) 14.504 1.259 ( 17.043 3.794 1.585) 17.532 2.194 ( 5.582 6.908 -2.286) 9.171 2.282 ( 6.476 16.438 -0.687) 17.681 2.500 ( 6.488 5.960 -2.015) 9.038 2.761 ( 10.973 2.938 1.871) 11.512 2.834 ( 10.971 1.918 0.202) 11.139 3.062 ( 2.541 4.670 1.215) 5.454 3.209 ( -1.914 6.474 -6.390) 9.296 3.530 ( 14.683 10.217 -0.572) 17.897 3.902 ( 11.185 4.412 -1.272) 12.091 4.413 ( -11.233 -3.072 2.735) 11.962 6.985 ( 7.216 -22.717 -0.106) 23.835 7.751 ( -11.962 -5.796 1.996) 13.441 8.888 ( -8.680 -11.206 0.770) 14.195 9.179 ( 7.192 -17.788 2.341) 19.329 10.311 ( 5.014 5.559 -8.026) 10.976 10.991 ( -10.577 -15.388 -0.204) 18.674 11.422 ( -10.835 -24.841 -1.996) 27.174 12.140 ( -20.156 -8.394 9.046) 23.633 12.394 ( -14.620 -17.988 1.568) 23.233 14.158 ( -11.593 -5.366 -0.822) 12.801 14.600 ( 18.927 23.786 13.539) 33.276 15.286 ( 10.943 20.980 -19.919) 30.931 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 10.990 3.323 4.042) 12.172 1.584 ( 14.968 3.200 -0.072) 15.306 2.266 ( 2.502 2.830 -3.076) 4.871 2.390 ( 4.934 18.190 1.878) 18.940 2.602 ( 3.271 10.423 -2.993) 11.327 2.886 ( 4.328 3.270 0.116) 5.426 3.086 ( 3.865 1.134 1.573) 4.324 3.116 ( 6.409 1.975 0.365) 6.716 3.177 ( 2.045 3.958 -4.061) 6.028 3.804 ( 13.557 10.405 -1.577) 17.163 4.165 ( 13.225 2.965 -0.598) 13.567 4.256 ( -2.518 0.426 2.254) 3.406 7.181 ( 12.200 -36.139 -0.815) 38.151 7.468 ( -16.541 3.776 1.703) 17.052 8.684 ( -10.562 -23.691 -0.741) 25.950 9.418 ( 15.291 -26.798 2.138) 30.928 10.228 ( -12.907 -7.434 -4.398) 15.531 10.859 ( -2.930 -17.239 -0.547) 17.495 11.243 ( -7.535 -33.071 -1.340) 33.945 11.763 ( -17.219 -5.006 4.440) 18.473 12.080 ( -16.972 -21.900 1.342) 27.739 13.970 ( -7.072 1.877 -0.802) 7.360 14.908 ( 12.169 24.366 12.001) 29.763 15.450 ( 6.189 22.547 -13.454) 26.976 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 5.622 0.457 3.843) 6.825 1.824 ( 9.189 4.162 -1.271) 10.167 2.304 ( 1.363 2.900 -2.667) 4.169 2.472 ( 3.064 19.996 2.017) 20.330 2.636 ( 0.571 11.985 -3.161) 12.408 2.953 ( 2.929 4.084 -0.062) 5.026 3.080 ( -0.188 5.804 -1.188) 5.928 3.181 ( 2.264 4.484 -0.474) 5.045 3.293 ( 3.799 -2.899 1.987) 5.175 4.050 ( 10.735 8.544 -1.898) 13.851 4.289 ( 6.691 -1.589 2.217) 7.226 4.422 ( 10.080 2.805 -1.129) 10.523 7.129 ( -16.036 12.556 -0.004) 20.367 7.455 ( 14.563 -39.704 -1.089) 42.305 8.494 ( -8.277 -24.570 -1.645) 25.979 9.732 ( 15.080 -39.938 1.797) 42.728 9.888 ( -18.825 -21.146 -3.131) 28.484 10.832 ( -0.518 -20.079 0.739) 20.099 11.120 ( -5.043 -38.261 -1.258) 38.612 11.480 ( -11.681 -4.733 1.759) 12.725 11.754 ( -14.995 -23.498 1.040) 27.894 13.880 ( -2.413 7.646 -0.645) 8.044 15.077 ( 5.343 25.718 9.063) 27.787 15.545 ( 3.721 22.396 -7.797) 24.005 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 1.136 -0.847 3.589) 3.859 1.944 ( 3.044 4.497 -1.947) 5.769 2.320 ( 0.331 3.575 -2.025) 4.122 2.505 ( 0.565 21.547 1.420) 21.601 2.639 ( -0.076 12.361 -3.132) 12.752 3.011 ( 2.398 6.130 0.547) 6.605 3.085 ( 0.149 4.382 -0.187) 4.388 3.214 ( 0.957 4.110 -0.726) 4.282 3.325 ( 0.346 -1.822 2.179) 2.862 4.203 ( 4.209 7.318 -1.472) 8.569 4.415 ( 4.166 -2.532 1.319) 5.050 4.558 ( 3.561 2.235 -0.900) 4.300 6.890 ( -6.883 17.090 -1.739) 18.506 7.704 ( 8.398 -35.455 -0.791) 36.444 8.378 ( -3.179 -21.072 -2.287) 21.433 9.557 ( -10.638 -32.792 -2.579) 34.571 9.987 ( 7.768 -53.100 1.552) 53.688 10.829 ( 0.052 -21.605 2.007) 21.698 11.048 ( -2.058 -41.103 -1.651) 41.188 11.299 ( -5.926 -5.106 0.649) 7.849 11.544 ( -5.432 -21.308 0.835) 22.006 13.857 ( -0.336 10.479 -0.454) 10.494 15.137 ( 1.206 26.932 6.591) 27.753 15.597 ( 1.398 21.935 -4.244) 22.385 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 8.751 8.751 3.816) 12.950 1.434 ( 13.073 13.073 1.334) 18.535 2.264 ( 2.365 2.365 -3.765) 5.037 2.617 ( 13.974 13.974 -1.561) 19.824 2.619 ( 6.557 6.557 3.604) 9.948 2.840 ( 5.422 5.422 0.011) 7.667 2.900 ( 4.761 4.761 -0.852) 6.787 3.134 ( 3.075 3.075 0.299) 4.359 3.281 ( 1.010 1.010 -7.768) 7.898 3.783 ( 13.867 13.867 0.092) 19.611 4.043 ( 9.858 9.858 -1.134) 13.987 4.330 ( -4.997 -4.997 2.892) 7.635 6.610 ( -14.193 -14.193 -0.462) 20.078 7.593 ( -8.735 -8.735 1.618) 12.459 8.706 ( -16.768 -16.768 0.427) 23.717 8.871 ( -4.090 -4.090 2.413) 6.267 10.325 ( -5.752 -5.752 -5.702) 9.934 10.666 ( -16.504 -16.504 -0.190) 23.341 10.985 ( -19.220 -19.220 -1.177) 27.207 11.914 ( -14.301 -14.301 6.207) 21.156 12.007 ( -20.854 -20.854 1.242) 29.518 14.064 ( -3.438 -3.438 -0.771) 4.922 15.024 ( 18.896 18.896 13.345) 29.869 15.630 ( 13.658 13.658 -16.547) 25.434 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 7.387 4.931 3.260) 9.461 1.722 ( 14.807 10.473 0.219) 18.138 2.317 ( 3.031 3.038 -3.866) 5.776 2.700 ( 4.145 10.342 4.847) 12.150 2.825 ( 5.458 13.053 -1.947) 14.281 2.973 ( 5.532 5.815 0.201) 8.028 3.035 ( 9.783 -2.423 0.148) 10.080 3.193 ( 3.051 4.210 -1.255) 5.349 3.277 ( -0.495 4.515 -6.235) 7.714 4.034 ( 11.438 11.986 -0.293) 16.571 4.212 ( 0.805 -0.281 3.472) 3.575 4.304 ( 9.043 6.519 -1.448) 11.241 6.464 ( 0.044 -33.941 -1.046) 33.957 7.454 ( -5.162 -6.192 1.569) 8.213 8.297 ( -20.387 -14.890 -0.542) 25.252 8.924 ( 4.677 -20.930 1.858) 21.527 10.000 ( -26.689 -15.270 -3.337) 30.929 10.423 ( -8.188 -27.569 -1.010) 28.777 10.675 ( -12.452 -24.070 -0.179) 27.101 11.570 ( -20.433 -22.565 1.577) 30.482 11.628 ( -16.271 -15.531 3.000) 22.693 14.034 ( 0.212 4.668 -0.792) 4.739 15.334 ( 12.499 18.620 11.851) 25.364 15.830 ( 7.146 15.540 -12.523) 21.198 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 3.384 2.004 2.716) 4.780 1.970 ( 9.735 10.419 -1.014) 14.296 2.373 ( 2.298 4.178 -2.812) 5.536 2.782 ( 3.576 9.676 3.188) 10.797 2.899 ( 2.818 13.164 -1.116) 13.508 3.057 ( 3.793 7.299 -0.291) 8.231 3.165 ( 2.366 2.451 0.125) 3.409 3.259 ( 2.780 3.682 0.132) 4.616 3.295 ( 2.761 4.498 -3.340) 6.246 4.207 ( 5.307 2.532 2.580) 6.422 4.273 ( 8.055 3.932 -0.741) 8.994 4.508 ( 8.821 5.971 -0.779) 10.680 6.619 ( 14.991 -41.965 -1.293) 44.581 7.363 ( -5.122 8.403 0.437) 9.851 7.993 ( -8.790 -24.442 -1.261) 26.005 8.979 ( 0.051 -32.894 1.239) 32.917 9.375 ( -34.605 -29.442 -2.159) 45.487 10.304 ( -3.950 -33.351 -0.480) 33.587 10.478 ( -8.062 -27.729 -0.174) 28.877 11.207 ( -14.959 -31.370 0.902) 34.766 11.341 ( -12.643 -10.158 1.888) 16.328 14.059 ( 1.892 10.172 -0.744) 10.373 15.516 ( 6.229 18.710 9.850) 22.043 15.931 ( 3.559 16.272 -9.000) 18.932 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.651 0.956 2.214) 2.498 2.096 ( 3.153 10.646 -1.819) 11.251 2.401 ( 0.631 4.570 -1.477) 4.844 2.824 ( 0.824 9.378 0.305) 9.419 2.937 ( 0.944 15.676 -0.225) 15.706 3.130 ( 3.291 6.919 0.543) 7.681 3.176 ( -0.814 4.803 -0.097) 4.873 3.291 ( 0.816 3.538 0.191) 3.636 3.340 ( 1.120 4.871 -0.582) 5.032 4.298 ( 3.147 -1.956 3.067) 4.810 4.413 ( 4.382 6.093 -2.108) 7.795 4.624 ( 2.935 4.483 -0.337) 5.369 6.959 ( 14.581 -37.529 -1.208) 40.280 7.259 ( -3.879 18.504 -1.464) 18.963 7.943 ( 1.125 -21.712 -0.839) 21.757 8.767 ( -21.470 -44.245 -1.345) 49.197 8.937 ( -2.914 -50.389 0.520) 50.476 10.272 ( 0.463 -34.520 0.466) 34.527 10.351 ( -4.560 -31.333 -0.865) 31.675 11.019 ( -4.167 -32.067 0.944) 32.350 11.153 ( -5.614 -9.785 1.198) 11.345 14.091 ( 0.980 12.663 -0.675) 12.719 15.591 ( 1.688 19.111 8.129) 20.836 15.978 ( 1.185 16.234 -6.620) 17.572 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 4.268 4.268 2.475) 6.523 1.970 ( 13.743 13.743 0.179) 19.437 2.391 ( 4.271 4.271 -3.684) 7.075 2.833 ( 5.268 5.268 5.642) 9.346 2.975 ( 2.516 2.516 -0.253) 3.567 3.050 ( 3.524 3.524 -0.735) 5.038 3.180 ( 13.528 13.528 -0.222) 19.133 3.268 ( 3.351 3.351 -0.039) 4.739 3.346 ( 2.734 2.734 -7.618) 8.543 4.179 ( -1.948 -1.948 3.524) 4.473 4.240 ( 8.358 8.358 0.094) 11.820 4.477 ( 9.747 9.747 -1.611) 13.878 5.963 ( -14.270 -14.270 -0.887) 20.200 7.305 ( -5.423 -5.423 0.989) 7.733 7.986 ( -18.621 -18.621 -0.141) 26.334 8.684 ( -4.593 -4.593 1.450) 6.655 9.617 ( -28.709 -28.709 -3.006) 40.711 9.832 ( -25.619 -25.619 -0.362) 36.232 10.277 ( -17.288 -17.288 0.101) 24.449 11.016 ( -29.060 -29.060 0.561) 41.101 11.371 ( -13.548 -13.548 2.679) 19.346 14.145 ( 6.253 6.253 -0.929) 8.892 15.636 ( 12.113 12.113 10.489) 20.086 16.063 ( 8.506 8.506 -10.405) 15.905 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 2.210 3.063 1.759) 4.166 2.210 ( 9.545 12.860 -0.264) 16.018 2.465 ( 2.665 4.856 -1.983) 5.884 2.931 ( 4.165 6.725 3.789) 8.770 3.027 ( 2.660 3.207 0.302) 4.177 3.134 ( 5.059 1.525 -0.453) 5.303 3.321 ( 2.106 2.937 0.523) 3.652 3.365 ( 2.967 11.530 -3.306) 12.356 3.431 ( 7.309 10.252 -2.099) 12.764 4.164 ( 1.058 -3.341 2.556) 4.337 4.393 ( 8.302 4.337 -0.313) 9.372 4.647 ( 6.762 7.690 -0.825) 10.273 5.951 ( 12.324 -22.164 -0.869) 25.375 7.331 ( 9.110 -10.616 0.275) 13.992 7.622 ( -16.430 -14.183 -0.328) 21.707 8.572 ( -10.996 -7.192 0.992) 13.177 8.815 ( -46.745 -26.003 -1.624) 53.515 9.547 ( -7.332 -42.765 -0.425) 43.391 9.973 ( -13.803 -24.347 -0.291) 27.989 10.515 ( -19.502 -37.842 0.409) 42.574 11.110 ( -12.260 -13.054 2.039) 18.024 14.261 ( 5.120 9.894 -1.084) 11.193 15.815 ( 6.305 11.828 8.966) 16.126 16.182 ( 3.976 9.400 -8.354) 13.190 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 0.591 3.228 1.256) 3.514 2.333 ( 3.050 11.980 -0.843) 12.390 2.491 ( 0.291 4.122 0.410) 4.153 2.979 ( 0.883 7.334 1.281) 7.497 3.067 ( 1.223 2.904 0.736) 3.235 3.225 ( 3.013 3.215 -1.408) 4.626 3.351 ( 0.874 2.604 0.470) 2.787 3.392 ( 0.496 10.928 -2.501) 11.222 3.528 ( 2.153 14.300 0.672) 14.477 4.208 ( 2.164 -5.377 1.765) 6.059 4.553 ( 5.986 6.145 -0.598) 8.599 4.726 ( 1.362 5.478 -0.231) 5.650 6.345 ( 21.311 -21.808 -1.178) 30.514 7.391 ( -6.301 -12.689 -0.499) 14.176 7.660 ( 22.934 -7.113 -0.114) 24.012 7.954 ( -33.396 -35.599 -0.356) 48.813 8.199 ( -25.178 -15.102 -0.226) 29.361 9.489 ( 0.280 -44.790 -0.101) 44.791 9.752 ( -7.449 -30.131 -0.755) 31.048 10.292 ( -4.230 -41.207 0.879) 41.433 10.924 ( -5.535 -13.075 1.640) 14.293 14.333 ( 1.943 11.481 -1.179) 11.704 15.893 ( 1.853 11.856 7.861) 14.346 16.231 ( 1.173 9.654 -6.996) 11.980 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 2.775 2.775 1.181) 4.099 2.416 ( 7.020 7.020 1.179) 9.998 2.540 ( 2.099 2.099 -0.110) 2.971 3.062 ( 6.217 6.217 2.867) 9.248 3.115 ( 5.100 5.100 0.004) 7.212 3.178 ( 3.818 3.818 -0.434) 5.417 3.366 ( 1.899 1.899 0.936) 2.844 3.493 ( 3.842 3.842 -4.819) 7.262 3.679 ( 11.135 11.135 -0.009) 15.747 4.110 ( -1.642 -1.642 1.715) 2.887 4.474 ( 6.531 6.531 -0.794) 9.271 4.780 ( 5.064 5.064 -0.491) 7.179 5.817 ( 7.748 7.748 -0.323) 10.962 7.177 ( -3.005 -3.005 -0.220) 4.256 7.355 ( -10.206 -10.206 -0.158) 14.434 8.275 ( -35.451 -35.451 -1.764) 50.166 8.556 ( -2.130 -2.130 1.256) 3.264 8.767 ( -27.359 -27.359 0.316) 38.693 9.515 ( -21.665 -21.665 -0.127) 30.639 9.798 ( -31.318 -31.318 -0.032) 44.290 10.852 ( -12.362 -12.362 1.988) 17.595 14.431 ( 6.990 6.990 -1.462) 9.992 15.990 ( 6.204 6.204 7.830) 11.760 16.314 ( 4.443 4.443 -7.341) 9.662 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 1.112 3.814 0.909) 4.076 2.498 ( 2.175 3.974 2.083) 4.987 2.545 ( -0.923 1.170 2.425) 2.847 3.144 ( 1.734 9.728 1.367) 9.975 3.173 ( 1.567 7.583 -0.102) 7.744 3.283 ( 4.065 2.575 -2.210) 5.295 3.394 ( 0.851 1.865 1.152) 2.351 3.539 ( 0.982 4.975 -3.277) 6.038 3.818 ( 2.971 13.128 0.369) 13.465 4.111 ( 1.090 -4.199 0.769) 4.405 4.659 ( 9.313 5.832 -0.593) 11.004 4.822 ( -1.027 3.804 -0.279) 3.950 6.178 ( 24.248 5.110 -0.781) 24.793 7.087 ( -4.524 -13.843 1.072) 14.602 7.396 ( -7.389 -11.964 -1.084) 14.104 7.438 ( -21.050 -15.147 -1.769) 25.993 8.327 ( -16.969 14.633 1.295) 22.445 8.546 ( -1.862 -49.411 -0.786) 49.452 9.172 ( -11.029 -27.825 0.460) 29.935 9.442 ( -5.601 -43.433 0.756) 43.799 10.664 ( -5.608 -12.578 1.777) 13.886 14.526 ( 2.501 7.804 -1.699) 8.369 16.068 ( 1.881 6.181 7.095) 9.595 16.368 ( 1.266 4.661 -6.659) 8.226 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 1.679 1.679 0.884) 2.534 2.527 ( 0.453 0.453 4.394) 4.440 2.542 ( -0.938 -0.938 4.182) 4.387 3.299 ( 4.306 4.306 2.973) 6.777 3.311 ( 3.638 3.638 -2.743) 5.831 3.323 ( 2.467 2.467 -3.215) 4.744 3.421 ( 0.777 0.777 2.101) 2.371 3.601 ( 1.533 1.533 -3.356) 3.996 4.002 ( 4.574 4.574 -0.088) 6.470 4.056 ( -0.853 -0.853 0.155) 1.216 4.789 ( 6.097 6.097 -0.624) 8.645 4.859 ( -0.420 -0.420 -0.388) 0.710 6.511 ( 26.065 26.065 -0.820) 36.871 6.894 ( -5.161 -5.161 1.727) 7.501 7.150 ( -16.979 -16.979 -0.914) 24.029 7.408 ( 5.787 5.787 -4.505) 9.343 7.692 ( -28.259 -28.259 -1.461) 39.991 8.531 ( 0.168 0.168 2.323) 2.335 8.725 ( -16.165 -16.165 2.244) 22.971 8.750 ( -16.033 -16.033 1.273) 22.710 10.472 ( -5.734 -5.734 1.609) 8.267 14.631 ( 2.745 2.745 -2.016) 4.374 16.145 ( 1.881 1.881 6.562) 7.081 16.425 ( 1.335 1.335 -6.343) 6.618 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 0.000 0.000) 0.000 0.516 ( -0.000 -0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.571 ( -0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 4.697 ( -0.000 -0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 8.392 ( 0.000 0.000 0.000) 0.000 8.392 ( -0.000 0.000 0.000) 0.000 9.487 ( -0.000 -0.000 0.000) 0.000 11.768 ( 0.000 0.000 0.000) 0.000 12.209 ( 0.000 0.000 0.000) 0.000 12.209 ( -0.000 -0.000 0.000) 0.000 13.115 ( 0.000 0.000 0.000) 0.000 13.115 ( -0.000 -0.000 0.000) 0.000 15.064 ( -0.000 0.000 0.000) 0.000 15.069 ( -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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 17.115 0.000 0.000) 17.115 0.834 ( 25.275 0.000 0.000) 25.275 1.058 ( -10.257 0.000 0.000) 10.257 1.615 ( 4.121 0.000 0.000) 4.121 1.865 ( 21.184 0.000 0.000) 21.184 2.526 ( 2.987 0.000 -0.000) 2.987 2.536 ( -1.085 0.000 0.000) 1.085 2.634 ( 6.252 0.000 -0.000) 6.252 2.655 ( 13.293 0.000 0.000) 13.293 2.963 ( 2.177 0.000 0.000) 2.177 4.175 ( -29.390 0.000 0.000) 29.390 5.137 ( -11.806 0.000 0.000) 11.806 6.969 ( 10.867 0.000 0.000) 10.867 7.958 ( 76.918 0.000 0.000) 76.918 8.360 ( -4.023 0.000 0.000) 4.023 8.532 ( 13.954 0.000 0.000) 13.954 9.483 ( -0.205 0.000 0.000) 0.205 11.702 ( -6.406 0.000 0.000) 6.406 12.215 ( 0.692 0.000 0.000) 0.692 12.524 ( 29.815 0.000 0.000) 29.815 13.083 ( -3.244 0.000 0.000) 3.244 13.103 ( -2.542 0.000 0.000) 2.542 14.818 ( -20.933 0.000 0.000) 20.933 14.959 ( -10.828 0.000 0.000) 10.828 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 3.919 0.000 0.000) 3.919 1.078 ( 17.765 0.000 0.000) 17.765 1.347 ( 25.045 0.000 0.000) 25.045 1.715 ( 5.625 0.000 0.000) 5.625 2.331 ( 25.827 0.000 0.000) 25.827 2.505 ( -2.100 0.000 0.000) 2.100 2.609 ( 5.282 0.000 0.000) 5.282 2.712 ( 3.276 0.000 0.000) 3.276 2.898 ( 9.407 0.000 0.000) 9.407 3.144 ( 13.943 0.000 0.000) 13.943 3.806 ( -8.848 0.000 0.000) 8.848 4.832 ( -17.984 0.000 0.000) 17.984 7.264 ( 18.346 0.000 0.000) 18.346 8.195 ( -13.366 0.000 0.000) 13.366 8.920 ( 24.879 0.000 0.000) 24.879 9.227 ( 49.377 0.000 0.000) 49.377 9.482 ( -0.130 0.000 0.000) 0.130 11.532 ( -10.295 0.000 0.000) 10.295 12.237 ( 1.554 0.000 0.000) 1.554 12.913 ( -19.233 0.000 0.000) 19.233 12.987 ( -6.505 0.000 0.000) 6.505 13.217 ( 35.498 0.000 0.000) 35.498 14.476 ( -8.672 0.000 0.000) 8.672 14.671 ( -17.415 0.000 0.000) 17.415 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 12.969 0.000 0.000) 12.969 1.397 ( 14.412 0.000 0.000) 14.412 1.772 ( 17.460 0.000 0.000) 17.460 1.821 ( 4.889 0.000 0.000) 4.889 2.455 ( -2.979 0.000 0.000) 2.979 2.725 ( 6.286 0.000 0.000) 6.286 2.818 ( 7.137 0.000 0.000) 7.137 2.850 ( 25.791 0.000 -0.000) 25.791 2.996 ( 0.671 0.000 0.000) 0.671 3.383 ( 9.294 0.000 0.000) 9.294 3.823 ( 10.146 0.000 0.000) 10.146 4.481 ( -16.266 0.000 0.000) 16.266 7.656 ( 20.549 0.000 0.000) 20.549 7.836 ( -22.608 0.000 0.000) 22.608 9.454 ( -3.551 0.000 0.000) 3.551 9.479 ( 31.055 0.000 0.000) 31.055 9.944 ( 25.002 0.000 0.000) 25.002 11.326 ( -9.713 0.000 0.000) 9.713 12.277 ( 2.483 0.000 0.000) 2.483 12.389 ( -30.253 0.000 0.000) 30.253 12.827 ( -9.843 0.000 0.000) 9.843 13.763 ( 17.224 0.000 0.000) 17.224 14.334 ( -14.357 0.000 0.000) 14.357 14.501 ( 8.487 0.000 0.000) 8.487 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 14.004 0.000 0.000) 14.004 1.645 ( 10.913 0.000 0.000) 10.913 1.903 ( 3.390 0.000 0.000) 3.390 2.031 ( 9.356 0.000 0.000) 9.356 2.389 ( -3.646 0.000 0.000) 3.646 2.846 ( 5.778 0.000 0.000) 5.778 2.945 ( -4.913 0.000 0.000) 4.913 2.948 ( 5.285 0.000 0.000) 5.285 3.278 ( 15.506 0.000 0.000) 15.506 3.584 ( 12.384 0.000 0.000) 12.384 4.098 ( 15.076 0.000 0.000) 15.076 4.265 ( -3.765 0.000 0.000) 3.765 7.340 ( -26.719 0.000 0.000) 26.719 8.040 ( 17.758 0.000 0.000) 17.758 9.312 ( -11.142 0.000 0.000) 11.142 10.110 ( 32.408 0.000 0.000) 32.408 10.236 ( 5.124 0.000 0.000) 5.124 11.197 ( -2.465 0.000 0.000) 2.465 11.854 ( -22.120 0.000 0.000) 22.120 12.332 ( 3.008 0.000 0.000) 3.008 12.599 ( -13.302 0.000 0.000) 13.302 13.819 ( -7.680 0.000 0.000) 7.680 14.224 ( 1.093 0.000 0.000) 1.093 14.708 ( 10.901 0.000 -0.000) 10.901 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 7.835 0.000 0.000) 7.835 1.828 ( 7.771 0.000 0.000) 7.771 1.955 ( 1.916 0.000 0.000) 1.916 2.162 ( 4.431 0.000 0.000) 4.431 2.314 ( -3.842 0.000 0.000) 3.842 2.856 ( -2.781 0.000 0.000) 2.781 2.944 ( 3.998 0.000 0.000) 3.998 3.029 ( 3.211 0.000 0.000) 3.211 3.429 ( 1.760 0.000 0.000) 1.760 3.839 ( 12.060 0.000 0.000) 12.060 4.338 ( 8.469 0.000 0.000) 8.469 4.360 ( 10.827 0.000 0.000) 10.827 6.838 ( -22.790 0.000 0.000) 22.790 8.333 ( 11.662 0.000 0.000) 11.662 9.046 ( -14.176 0.000 0.000) 14.176 10.208 ( -5.434 0.000 0.000) 5.434 10.726 ( 29.558 0.000 0.000) 29.558 11.211 ( 2.483 0.000 0.000) 2.483 11.546 ( -9.658 0.000 0.000) 9.658 12.305 ( -16.478 0.000 0.000) 16.478 12.389 ( 2.560 0.000 0.000) 2.560 13.678 ( -4.888 0.000 0.000) 4.888 14.221 ( -2.044 0.000 0.000) 2.044 14.892 ( 7.273 0.000 -0.000) 7.273 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 1.168 0.000 0.000) 1.168 1.944 ( 3.481 0.000 0.000) 3.481 1.979 ( 0.614 0.000 0.000) 0.614 2.217 ( 1.352 0.000 0.000) 1.352 2.249 ( -2.247 0.000 0.000) 2.247 2.844 ( 0.610 0.000 0.000) 0.610 2.998 ( 1.421 0.000 0.000) 1.421 3.074 ( 1.279 0.000 0.000) 1.279 3.434 ( -0.156 0.000 0.000) 0.156 4.012 ( 4.753 0.000 0.000) 4.753 4.478 ( 4.079 0.000 0.000) 4.079 4.506 ( 3.849 0.000 0.000) 3.849 6.509 ( -9.184 0.000 0.000) 9.184 8.488 ( 4.020 0.000 0.000) 4.020 8.829 ( -6.327 0.000 0.000) 6.327 10.108 ( -3.219 0.000 0.000) 3.219 11.228 ( 18.740 0.000 0.000) 18.740 11.253 ( 1.240 0.000 0.000) 1.240 11.437 ( -2.302 0.000 0.000) 2.302 11.980 ( -14.110 0.000 0.000) 14.110 12.426 ( 1.015 0.000 0.000) 1.015 13.629 ( -0.713 0.000 0.000) 0.713 14.171 ( -1.967 0.000 0.000) 1.967 14.987 ( 2.416 0.000 -0.000) 2.416 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 6.713 6.713 0.000) 9.493 0.976 ( -4.433 -4.433 0.000) 6.269 1.189 ( 22.848 22.848 0.000) 32.312 1.707 ( 6.711 6.711 0.000) 9.491 2.007 ( 14.077 14.077 0.000) 19.908 2.510 ( -2.888 -2.888 0.000) 4.085 2.552 ( 2.799 2.799 0.000) 3.958 2.740 ( 9.311 9.311 0.000) 13.168 2.773 ( 9.962 9.962 0.000) 14.089 2.965 ( 1.916 1.916 0.000) 2.710 3.991 ( -13.771 -13.771 0.000) 19.476 5.044 ( -9.294 -9.294 0.000) 13.144 6.912 ( 2.097 2.097 0.000) 2.965 8.265 ( -5.985 -5.985 0.000) 8.464 8.624 ( 49.493 49.493 0.000) 69.994 8.675 ( 10.601 10.601 0.000) 14.993 9.458 ( -2.198 -2.198 0.000) 3.109 11.626 ( -7.094 -7.094 0.000) 10.032 12.072 ( -7.068 -7.068 0.000) 9.995 12.966 ( 34.550 34.550 0.000) 48.862 13.009 ( -5.496 -5.496 0.000) 7.773 13.105 ( -3.344 -3.344 -0.000) 4.729 14.669 ( -11.928 -11.928 0.000) 16.869 14.858 ( -9.896 -9.896 0.000) 13.996 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 17.886 -4.625 0.000) 18.474 0.985 ( 5.829 0.571 0.000) 5.856 1.627 ( 20.506 19.393 0.000) 28.224 1.840 ( 6.679 10.987 0.000) 12.858 2.373 ( 21.958 4.498 0.000) 22.414 2.452 ( -2.252 -3.568 0.000) 4.220 2.633 ( 5.285 2.451 0.000) 5.826 2.863 ( 3.177 13.205 0.000) 13.581 2.960 ( 7.351 5.415 0.000) 9.130 3.142 ( 14.596 -0.090 0.000) 14.596 3.786 ( -5.223 -1.617 0.000) 5.468 4.790 ( -15.673 -4.462 0.000) 16.296 7.093 ( 14.685 -12.282 0.000) 19.144 8.123 ( -9.998 -6.731 0.000) 12.052 8.922 ( 14.978 0.652 0.000) 14.992 9.415 ( -1.698 -6.655 0.000) 6.868 9.503 ( 36.934 22.803 0.000) 43.406 11.446 ( -10.749 -8.379 0.000) 13.629 11.973 ( -3.397 -18.380 0.000) 18.692 12.838 ( -16.089 -6.795 0.000) 17.465 12.920 ( -12.140 -7.994 0.000) 14.536 13.676 ( 33.747 35.807 0.000) 49.203 14.518 ( -0.427 4.959 0.000) 4.977 14.594 ( -15.938 -7.483 0.000) 17.607 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 12.883 1.417 0.000) 12.961 1.293 ( 16.926 -5.535 0.000) 17.808 1.961 ( 12.982 13.839 0.000) 18.975 1.964 ( 5.764 13.082 -0.000) 14.296 2.427 ( -0.589 -1.209 0.000) 1.344 2.733 ( 7.100 1.160 0.000) 7.194 2.846 ( 22.347 -0.578 0.000) 22.355 2.934 ( 4.294 9.936 0.000) 10.824 3.034 ( 0.239 3.353 0.000) 3.361 3.404 ( 11.075 2.653 0.000) 11.388 3.835 ( 10.382 1.398 0.000) 10.476 4.474 ( -14.984 -0.835 0.000) 15.007 7.432 ( 18.632 -20.197 0.000) 27.478 7.833 ( -19.473 -0.798 0.000) 19.489 9.199 ( 6.062 -17.381 0.000) 18.408 9.465 ( 12.924 -7.568 0.000) 14.977 10.055 ( 19.132 9.461 0.000) 21.343 11.233 ( -9.802 -9.120 0.000) 13.388 11.928 ( -1.421 -27.080 0.000) 27.117 12.358 ( -27.860 -3.604 0.000) 28.092 12.708 ( -11.472 -11.400 0.000) 16.173 14.134 ( 2.009 20.840 0.000) 20.937 14.339 ( 1.109 8.227 0.000) 8.301 14.642 ( 10.942 13.134 0.000) 17.095 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 13.201 0.337 0.000) 13.206 1.587 ( 12.738 -3.239 0.000) 13.143 2.062 ( 4.112 14.576 0.000) 15.145 2.144 ( 6.233 7.663 0.000) 9.878 2.412 ( -1.147 3.780 0.000) 3.950 2.846 ( 4.579 0.688 0.000) 4.631 2.989 ( -3.363 3.743 0.000) 5.031 3.015 ( 3.571 5.999 0.000) 6.981 3.241 ( 14.997 -3.627 0.000) 15.429 3.631 ( 12.929 5.026 0.000) 13.871 4.109 ( 14.979 1.288 0.000) 15.034 4.271 ( -3.810 0.545 0.000) 3.848 7.388 ( -24.664 4.494 0.000) 25.070 7.791 ( 17.250 -24.003 0.000) 29.558 9.121 ( -9.864 -18.310 0.000) 20.798 9.909 ( 27.072 -18.985 0.000) 33.066 10.244 ( 0.191 -0.182 0.000) 0.264 11.110 ( -1.992 -8.795 0.000) 9.018 11.859 ( -21.204 -0.275 0.000) 21.206 11.910 ( -0.517 -33.907 0.000) 33.911 12.452 ( -14.501 -13.929 0.000) 20.107 13.921 ( -11.773 3.563 0.000) 12.300 14.520 ( 7.071 28.142 0.000) 29.017 14.877 ( 11.708 15.440 -0.000) 19.377 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 7.385 -1.136 0.000) 7.472 1.792 ( 8.106 -1.753 0.000) 8.293 2.121 ( 1.877 15.343 0.000) 15.457 2.227 ( 2.481 3.325 0.000) 4.148 2.384 ( -1.460 8.420 0.000) 8.546 2.879 ( -0.343 2.417 0.000) 2.442 2.979 ( 2.415 3.348 0.000) 4.128 3.076 ( 2.692 4.373 0.000) 5.135 3.399 ( 2.347 -3.058 0.000) 3.855 3.887 ( 11.851 4.942 0.000) 12.840 4.333 ( 7.849 -0.578 0.000) 7.870 4.369 ( 10.755 1.093 0.000) 10.810 6.917 ( -21.574 7.892 0.000) 22.972 8.091 ( 12.799 -23.883 0.000) 27.096 8.885 ( -12.469 -15.621 0.000) 19.987 10.131 ( -8.998 -8.313 0.000) 12.250 10.448 ( 26.636 -27.085 0.000) 37.988 11.125 ( 2.158 -9.008 0.000) 9.263 11.545 ( -11.254 -0.612 0.000) 11.270 11.902 ( -0.374 -39.455 0.000) 39.457 12.146 ( -16.132 -14.850 0.000) 21.927 13.751 ( -5.513 5.055 0.000) 7.480 14.588 ( 0.729 30.463 0.000) 30.472 15.072 ( 7.718 16.311 -0.000) 18.045 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 1.398 -1.624 0.000) 2.142 1.903 ( 3.006 -1.792 0.000) 3.499 2.139 ( 0.236 15.206 0.000) 15.208 2.250 ( 0.230 1.532 0.000) 1.549 2.365 ( -0.423 11.164 0.000) 11.172 2.893 ( 1.119 4.705 0.000) 4.836 3.021 ( 1.240 2.248 0.000) 2.567 3.116 ( 1.156 3.884 0.000) 4.053 3.409 ( -0.093 -2.428 0.000) 2.430 4.056 ( 4.651 4.559 0.000) 6.513 4.469 ( 4.128 -1.094 0.000) 4.270 4.515 ( 3.812 0.952 0.000) 3.929 6.604 ( -8.815 9.553 0.000) 12.999 8.273 ( 5.081 -21.281 0.000) 21.879 8.695 ( -5.529 -13.031 0.000) 14.156 9.978 ( -4.835 -13.787 0.000) 14.610 10.908 ( 17.667 -34.615 0.000) 38.863 11.160 ( 1.015 -9.796 0.000) 9.849 11.371 ( -7.344 -2.753 0.000) 7.843 11.868 ( -9.621 -10.978 0.000) 14.597 11.896 ( -0.231 -43.045 0.000) 43.045 13.690 ( -1.240 5.825 0.000) 5.956 14.583 ( -0.521 32.377 0.000) 32.381 15.174 ( 2.588 16.744 -0.000) 16.943 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 10.009 10.009 0.000) 14.155 1.059 ( 7.188 7.188 0.000) 10.166 1.982 ( 14.946 14.946 0.000) 21.136 2.078 ( 11.796 11.796 0.000) 16.682 2.409 ( 0.217 0.217 0.000) 0.307 2.523 ( 11.164 11.164 0.000) 15.788 2.703 ( 4.628 4.628 0.000) 6.545 3.063 ( 4.098 4.098 0.000) 5.795 3.100 ( 3.386 3.386 -0.000) 4.789 3.218 ( 14.083 14.083 0.000) 19.917 3.774 ( 1.478 1.478 0.000) 2.090 4.652 ( -9.482 -9.482 0.000) 13.409 6.935 ( -2.535 -2.535 0.000) 3.585 7.964 ( -8.815 -8.815 0.000) 12.466 8.958 ( 2.425 2.425 0.000) 3.429 9.242 ( -9.445 -9.445 0.000) 13.357 9.949 ( 20.093 20.093 0.000) 28.415 11.231 ( -12.565 -12.565 0.000) 17.769 11.647 ( -14.453 -14.453 0.000) 20.439 12.649 ( -17.413 -17.413 0.000) 24.626 12.666 ( -12.226 -12.226 0.000) 17.290 14.347 ( 17.073 17.073 0.000) 24.145 14.416 ( 2.256 2.256 0.000) 3.191 14.687 ( 11.922 11.922 0.000) 16.860 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 11.551 5.817 0.000) 12.933 1.274 ( 16.225 4.186 0.000) 16.756 2.170 ( 4.814 5.446 0.000) 7.269 2.275 ( 8.261 17.322 0.000) 19.191 2.481 ( 5.884 7.716 0.000) 9.703 2.777 ( 8.987 3.007 0.000) 9.477 2.837 ( 13.333 0.406 0.000) 13.339 3.100 ( -0.363 2.750 0.000) 2.774 3.120 ( 0.686 6.976 -0.000) 7.009 3.525 ( 14.409 10.472 0.000) 17.812 3.890 ( 10.870 4.553 0.000) 11.785 4.440 ( -10.979 -2.864 0.000) 11.346 6.984 ( 6.732 -22.782 0.000) 23.756 7.771 ( -11.605 -6.189 0.000) 13.152 8.896 ( -10.042 -10.939 0.000) 14.850 9.203 ( 7.621 -17.817 0.000) 19.378 10.232 ( 7.173 6.784 0.000) 9.873 10.988 ( -10.945 -15.176 0.000) 18.711 11.403 ( -10.438 -24.752 0.000) 26.863 12.229 ( -22.791 -9.734 0.000) 24.783 12.411 ( -14.721 -18.083 0.000) 23.317 14.149 ( -11.607 -5.267 0.000) 12.746 14.862 ( 18.263 28.727 0.000) 34.041 14.958 ( 14.740 17.695 0.000) 23.030 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 10.818 2.949 0.000) 11.213 1.583 ( 14.235 3.431 0.000) 14.642 2.233 ( 2.474 2.087 0.000) 3.237 2.411 ( 5.694 19.566 0.000) 20.377 2.574 ( 2.990 11.089 0.000) 11.485 2.885 ( 4.049 3.261 0.000) 5.199 3.070 ( -1.592 4.197 0.000) 4.489 3.140 ( 1.464 5.889 0.000) 6.068 3.145 ( 13.684 -5.708 -0.000) 14.827 3.789 ( 13.049 10.868 0.000) 16.982 4.158 ( 14.496 3.944 0.000) 15.023 4.279 ( -3.837 0.007 0.000) 3.837 7.173 ( 12.080 -36.515 0.000) 38.461 7.485 ( -17.322 3.966 0.000) 17.770 8.676 ( -11.073 -23.920 0.000) 26.359 9.440 ( 15.029 -26.688 0.000) 30.629 10.183 ( -11.768 -6.852 0.000) 13.617 10.854 ( -2.599 -17.375 0.000) 17.568 11.230 ( -7.349 -32.687 0.000) 33.503 11.808 ( -19.032 -5.483 0.000) 19.806 12.093 ( -17.163 -21.843 0.000) 27.779 13.961 ( -7.020 1.976 0.000) 7.293 15.109 ( 7.660 28.120 0.000) 29.144 15.234 ( 12.663 19.145 -0.000) 22.954 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 5.482 -0.098 0.000) 5.483 1.811 ( 8.717 4.182 0.000) 9.668 2.275 ( 1.721 2.529 0.000) 3.059 2.495 ( 2.708 21.184 0.000) 21.357 2.604 ( 0.509 12.137 0.000) 12.147 2.949 ( 3.076 4.474 0.000) 5.430 3.065 ( 0.963 5.119 0.000) 5.208 3.176 ( 1.940 5.157 0.000) 5.510 3.318 ( 4.029 -4.726 0.000) 6.211 4.032 ( 10.954 9.504 0.000) 14.502 4.311 ( 5.954 -1.780 0.000) 6.214 4.409 ( 10.357 3.168 0.000) 10.830 7.130 ( -17.246 12.900 0.000) 21.536 7.444 ( 14.749 -40.168 0.000) 42.790 8.478 ( -8.696 -24.493 0.000) 25.991 9.753 ( 15.683 -40.428 0.000) 43.363 9.854 ( -19.192 -20.333 0.000) 27.960 10.839 ( 0.253 -20.639 0.000) 20.641 11.108 ( -5.161 -37.731 0.000) 38.083 11.498 ( -12.608 -4.620 0.000) 13.428 11.765 ( -15.127 -23.503 0.000) 27.950 13.873 ( -2.290 7.694 0.000) 8.028 15.196 ( 1.958 28.626 0.000) 28.693 15.440 ( 8.030 19.228 -0.000) 20.837 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.011 -1.598 0.000) 1.892 1.924 ( 2.871 4.404 0.000) 5.257 2.298 ( 0.546 3.418 0.000) 3.461 2.522 ( 0.382 22.137 0.000) 22.140 2.607 ( -0.047 12.415 0.000) 12.415 3.014 ( 2.638 6.922 0.000) 7.407 3.083 ( 0.404 4.004 0.000) 4.025 3.207 ( 0.954 4.833 0.000) 4.927 3.349 ( 0.259 -3.211 0.000) 3.221 4.189 ( 4.348 8.673 0.000) 9.701 4.428 ( 3.926 -3.236 0.000) 5.087 4.549 ( 3.623 2.619 0.000) 4.470 6.872 ( -7.412 17.201 0.000) 18.730 7.696 ( 8.530 -35.790 0.000) 36.792 8.355 ( -3.363 -20.482 0.000) 20.756 9.531 ( -10.619 -32.353 0.000) 34.051 10.002 ( 7.829 -53.429 0.000) 54.000 10.849 ( 0.513 -22.222 0.000) 22.228 11.031 ( -2.304 -40.798 0.000) 40.863 11.306 ( -6.187 -4.832 0.000) 7.850 11.553 ( -5.506 -21.212 0.000) 21.915 13.853 ( -0.269 10.470 0.000) 10.474 15.212 ( 0.164 29.279 0.000) 29.279 15.545 ( 2.692 19.130 -0.000) 19.319 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 8.413 8.413 0.000) 11.898 1.448 ( 12.635 12.635 0.000) 17.869 2.224 ( 1.969 1.969 0.000) 2.785 2.601 ( 14.281 14.281 0.000) 20.196 2.660 ( 8.330 8.330 0.000) 11.780 2.840 ( 4.840 4.840 0.000) 6.844 2.892 ( 4.685 4.685 0.000) 6.626 3.134 ( 0.948 0.948 0.000) 1.341 3.200 ( 2.141 2.141 -0.000) 3.028 3.784 ( 13.921 13.921 0.000) 19.688 4.032 ( 10.207 10.207 0.000) 14.435 4.357 ( -5.241 -5.241 0.000) 7.412 6.605 ( -14.482 -14.482 0.000) 20.480 7.609 ( -8.745 -8.745 0.000) 12.367 8.711 ( -16.997 -16.997 0.000) 24.038 8.895 ( -4.407 -4.407 0.000) 6.233 10.268 ( -4.650 -4.650 0.000) 6.577 10.662 ( -16.779 -16.779 0.000) 23.729 10.975 ( -18.582 -18.582 0.000) 26.278 11.976 ( -15.813 -15.813 0.000) 22.362 12.019 ( -20.941 -20.941 0.000) 29.615 14.056 ( -3.447 -3.447 0.000) 4.875 15.300 ( 16.447 16.447 -0.000) 23.259 15.321 ( 17.661 17.661 0.000) 24.976 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 7.113 4.464 0.000) 8.398 1.724 ( 14.117 10.587 0.000) 17.646 2.276 ( 3.308 2.882 0.000) 4.387 2.779 ( 3.812 8.835 0.000) 9.623 2.784 ( 5.874 16.906 -0.000) 17.897 2.972 ( 4.804 5.751 0.000) 7.493 3.037 ( 10.948 -3.819 0.000) 11.595 3.156 ( 2.106 4.234 0.000) 4.729 3.232 ( 1.481 3.465 0.000) 3.768 4.031 ( 11.323 12.631 0.000) 16.963 4.263 ( -3.304 -1.758 -0.000) 3.743 4.273 ( 13.035 7.873 0.000) 15.228 6.453 ( -0.217 -33.909 0.000) 33.910 7.470 ( -5.338 -6.455 0.000) 8.377 8.292 ( -21.048 -14.536 0.000) 25.580 8.943 ( 4.414 -21.218 0.000) 21.673 9.966 ( -25.825 -14.820 0.000) 29.775 10.412 ( -8.203 -27.701 0.000) 28.890 10.674 ( -12.236 -23.591 0.000) 26.575 11.585 ( -21.222 -24.831 0.000) 32.664 11.661 ( -16.713 -13.958 0.000) 21.775 14.025 ( 0.225 4.624 0.000) 4.629 15.569 ( 8.218 18.360 -0.000) 20.115 15.588 ( 12.483 16.226 0.000) 20.473 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 3.038 1.370 0.000) 3.333 1.959 ( 9.175 10.689 0.000) 14.086 2.343 ( 3.083 4.434 0.000) 5.400 2.822 ( 0.916 9.487 0.000) 9.531 2.885 ( 4.197 15.373 0.000) 15.936 3.053 ( 4.058 6.588 0.000) 7.737 3.157 ( 2.148 3.505 0.000) 4.111 3.263 ( 6.267 1.867 0.000) 6.539 3.264 ( 1.745 3.758 -0.000) 4.143 4.237 ( 9.436 10.347 -0.000) 14.003 4.262 ( 3.207 -3.214 0.000) 4.540 4.499 ( 9.205 5.974 0.000) 10.974 6.605 ( 14.993 -41.933 0.000) 44.533 7.368 ( -6.172 8.718 0.000) 10.682 7.980 ( -8.727 -24.162 0.000) 25.689 8.992 ( -0.309 -33.285 0.000) 33.287 9.352 ( -34.140 -28.911 0.000) 44.736 10.298 ( -3.587 -33.580 0.000) 33.771 10.477 ( -8.205 -27.645 0.000) 28.837 11.216 ( -15.014 -31.616 0.000) 35.000 11.360 ( -13.191 -9.994 0.000) 16.549 14.051 ( 1.937 10.042 0.000) 10.227 15.671 ( 2.807 19.459 0.000) 19.661 15.785 ( 7.527 15.356 0.000) 17.102 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.468 0.259 0.000) 0.535 2.077 ( 2.934 10.891 0.000) 11.279 2.385 ( 1.083 5.339 0.000) 5.448 2.828 ( -0.018 9.711 0.000) 9.711 2.936 ( 1.077 16.604 0.000) 16.639 3.133 ( 3.490 5.422 0.000) 6.448 3.175 ( -0.436 5.311 0.000) 5.329 3.292 ( 0.849 3.725 0.000) 3.821 3.336 ( 1.526 4.129 0.000) 4.402 4.342 ( 3.141 -5.361 -0.000) 6.214 4.379 ( 4.153 9.918 0.000) 10.752 4.621 ( 3.079 4.660 0.000) 5.586 6.947 ( 14.628 -37.744 0.000) 40.479 7.243 ( -4.513 18.778 0.000) 19.313 7.935 ( 1.302 -20.811 0.000) 20.852 8.754 ( -21.266 -43.546 0.000) 48.461 8.942 ( -3.098 -51.046 0.000) 51.140 10.274 ( 1.126 -34.742 0.000) 34.761 10.345 ( -5.162 -31.509 0.000) 31.929 11.028 ( -4.111 -32.044 0.000) 32.307 11.166 ( -5.804 -9.515 0.000) 11.146 14.084 ( 1.006 12.452 0.000) 12.493 15.700 ( 0.552 20.213 0.000) 20.221 15.883 ( 2.482 14.741 0.000) 14.949 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 3.843 3.843 0.000) 5.435 1.972 ( 13.600 13.600 0.000) 19.233 2.353 ( 4.716 4.716 0.000) 6.670 2.912 ( 4.847 4.847 0.000) 6.855 2.961 ( 2.882 2.882 0.000) 4.076 3.042 ( 3.949 3.949 0.000) 5.585 3.177 ( 13.603 13.603 0.000) 19.237 3.241 ( 4.517 4.517 0.000) 6.388 3.285 ( 2.218 2.218 0.000) 3.136 4.216 ( -2.534 -2.534 0.000) 3.583 4.241 ( 8.244 8.244 0.000) 11.659 4.459 ( 10.278 10.278 0.000) 14.535 5.954 ( -14.202 -14.202 0.000) 20.084 7.315 ( -5.745 -5.745 0.000) 8.124 7.985 ( -18.632 -18.632 0.000) 26.350 8.699 ( -4.718 -4.718 0.000) 6.672 9.586 ( -28.376 -28.376 0.000) 40.130 9.828 ( -25.305 -25.305 0.000) 35.787 10.279 ( -17.426 -17.426 0.000) 24.644 11.022 ( -29.282 -29.282 0.000) 41.411 11.399 ( -13.942 -13.942 0.000) 19.716 14.135 ( 6.173 6.173 0.000) 8.730 15.839 ( 9.571 9.571 -0.000) 13.535 15.860 ( 11.392 11.392 0.000) 16.111 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 1.837 2.638 0.000) 3.214 2.207 ( 9.236 13.416 0.000) 16.288 2.444 ( 4.006 5.498 0.000) 6.802 2.976 ( 1.865 6.589 0.000) 6.847 3.029 ( 3.464 3.465 0.000) 4.900 3.130 ( 4.811 1.820 0.000) 5.144 3.316 ( 3.533 8.461 0.000) 9.169 3.326 ( 1.930 2.698 0.000) 3.317 3.419 ( 9.318 13.391 0.000) 16.314 4.190 ( 0.516 -3.810 0.000) 3.844 4.390 ( 8.134 4.378 0.000) 9.237 4.638 ( 7.157 7.788 0.000) 10.577 5.942 ( 12.276 -21.813 0.000) 25.031 7.334 ( 8.728 -11.088 0.000) 14.111 7.619 ( -16.554 -13.615 0.000) 21.434 8.582 ( -11.369 -6.872 0.000) 13.284 8.798 ( -46.181 -26.163 0.000) 53.077 9.543 ( -7.234 -42.498 0.000) 43.109 9.970 ( -14.037 -24.408 0.000) 28.157 10.520 ( -19.380 -38.132 0.000) 42.774 11.131 ( -12.531 -13.025 0.000) 18.074 14.250 ( 5.053 9.689 0.000) 10.928 15.967 ( 3.970 11.001 -0.000) 11.695 16.036 ( 6.514 10.139 0.000) 12.051 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 0.433 2.888 0.000) 2.920 2.324 ( 2.806 12.842 0.000) 13.145 2.495 ( 1.158 5.303 0.000) 5.428 2.994 ( 0.268 7.919 0.000) 7.924 3.073 ( 1.014 2.554 0.000) 2.748 3.211 ( 2.585 2.877 0.000) 3.868 3.355 ( 0.792 2.763 0.000) 2.874 3.366 ( 1.353 9.658 0.000) 9.752 3.535 ( 2.620 14.847 0.000) 15.076 4.226 ( 1.963 -6.026 0.000) 6.338 4.546 ( 5.818 6.529 0.000) 8.745 4.724 ( 1.616 5.455 0.000) 5.689 6.333 ( 21.002 -21.638 0.000) 30.155 7.386 ( -6.354 -11.443 0.000) 13.089 7.659 ( 23.177 -8.205 0.000) 24.587 7.949 ( -32.880 -35.524 0.000) 48.405 8.196 ( -25.881 -14.565 0.000) 29.698 9.488 ( 0.476 -45.144 0.000) 45.146 9.744 ( -7.672 -29.797 0.000) 30.769 10.301 ( -4.011 -41.276 0.000) 41.470 10.941 ( -5.664 -12.907 0.000) 14.095 14.321 ( 1.919 11.190 0.000) 11.353 16.013 ( 0.999 11.873 -0.000) 11.915 16.120 ( 2.092 9.359 0.000) 9.589 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 2.551 2.551 0.000) 3.607 2.428 ( 7.879 7.879 0.000) 11.143 2.538 ( 3.467 3.467 0.000) 4.903 3.095 ( 5.366 5.366 0.000) 7.589 3.116 ( 4.668 4.668 0.000) 6.601 3.173 ( 3.184 3.184 0.000) 4.503 3.375 ( 2.239 2.239 0.000) 3.166 3.440 ( 4.739 4.739 0.000) 6.701 3.679 ( 11.129 11.129 0.000) 15.739 4.127 ( -2.120 -2.120 0.000) 2.998 4.466 ( 6.372 6.372 0.000) 9.012 4.775 ( 5.255 5.255 0.000) 7.432 5.813 ( 7.848 7.848 0.000) 11.099 7.175 ( -2.708 -2.708 0.000) 3.829 7.354 ( -10.862 -10.862 0.000) 15.361 8.257 ( -35.497 -35.497 0.000) 50.200 8.568 ( -1.672 -1.672 0.000) 2.364 8.770 ( -27.478 -27.478 0.000) 38.860 9.514 ( -21.439 -21.439 0.000) 30.320 9.798 ( -31.324 -31.324 0.000) 44.300 10.873 ( -12.444 -12.444 0.000) 17.599 14.416 ( 6.817 6.817 0.000) 9.641 16.121 ( 5.106 5.106 -0.000) 7.221 16.188 ( 5.498 5.498 0.000) 7.775 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 1.042 3.753 0.000) 3.895 2.519 ( 2.035 5.934 0.000) 6.273 2.572 ( 0.298 2.177 0.000) 2.198 3.161 ( 0.685 6.523 0.000) 6.559 3.170 ( 1.999 9.961 0.000) 10.159 3.259 ( 3.369 1.930 0.000) 3.883 3.406 ( 0.800 2.485 0.000) 2.611 3.503 ( 1.651 4.827 0.000) 5.101 3.822 ( 3.216 12.753 0.000) 13.153 4.118 ( 0.745 -4.617 0.000) 4.677 4.653 ( 9.515 5.683 0.000) 11.083 4.819 ( -1.004 3.774 0.000) 3.905 6.170 ( 23.638 5.267 0.000) 24.217 7.098 ( -4.361 -13.307 0.000) 14.003 7.386 ( 10.477 -10.231 0.000) 14.644 7.419 ( -38.810 -18.191 0.000) 42.861 8.340 ( -16.990 15.463 0.000) 22.973 8.537 ( -2.276 -49.872 0.000) 49.923 9.176 ( -10.726 -26.969 0.000) 29.023 9.449 ( -5.103 -43.415 0.000) 43.714 10.682 ( -5.703 -12.604 0.000) 13.834 14.508 ( 2.435 7.570 0.000) 7.952 16.183 ( 1.422 5.788 -0.000) 5.960 16.258 ( 1.710 4.885 0.000) 5.176 ======================= 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 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 1.688 1.688 0.000) 2.387 2.574 ( 0.952 0.952 0.000) 1.346 2.586 ( -0.230 -0.230 0.000) 0.326 3.280 ( 2.830 2.830 0.000) 4.002 3.288 ( 2.070 2.070 0.000) 2.927 3.334 ( 5.085 5.085 0.000) 7.192 3.443 ( 1.005 1.005 0.000) 1.421 3.563 ( 1.350 1.350 0.000) 1.909 4.001 ( 4.562 4.562 0.000) 6.451 4.058 ( -1.101 -1.101 0.000) 1.558 4.782 ( 6.208 6.208 0.000) 8.780 4.855 ( -0.515 -0.515 0.000) 0.728 6.503 ( 25.882 25.882 0.000) 36.602 6.912 ( -5.040 -5.040 0.000) 7.128 7.141 ( -16.768 -16.768 0.000) 23.713 7.363 ( 4.779 4.779 0.000) 6.758 7.676 ( -28.850 -28.850 0.000) 40.800 8.555 ( 0.385 0.385 0.000) 0.545 8.751 ( -18.100 -18.100 -0.000) 25.598 8.759 ( -12.728 -12.728 0.000) 18.000 10.488 ( -5.826 -5.826 0.000) 8.240 14.610 ( 2.657 2.657 0.000) 3.758 16.254 ( 1.677 1.677 -0.000) 2.371 16.319 ( 1.482 1.482 0.000) 2.096 =================== 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 1485.228 1485.228 505.384 0.000 -0.000 0.000 3/24336 20.0 271.644 271.644 77.977 0.000 -0.000 0.000 3/24336 30.0 108.897 108.897 23.498 0.000 -0.000 0.000 3/24336 40.0 65.641 65.641 12.029 0.000 -0.000 0.000 3/24336 50.0 46.706 46.706 7.881 0.000 -0.000 0.000 3/24336 60.0 36.015 36.015 5.831 0.000 -0.000 0.000 3/24336 70.0 29.104 29.104 4.617 0.000 -0.000 0.000 3/24336 80.0 24.282 24.282 3.815 0.000 -0.000 0.000 3/24336 90.0 20.753 20.753 3.245 0.000 -0.000 0.000 3/24336 100.0 18.080 18.080 2.822 0.000 -0.000 0.000 3/24336 110.0 16.000 16.000 2.495 0.000 -0.000 0.000 3/24336 120.0 14.344 14.344 2.236 0.000 -0.000 0.000 3/24336 130.0 12.998 12.998 2.026 0.000 -0.000 0.000 3/24336 140.0 11.885 11.885 1.853 0.000 -0.000 0.000 3/24336 150.0 10.952 10.952 1.708 0.000 -0.000 0.000 3/24336 160.0 10.158 10.158 1.585 0.000 -0.000 0.000 3/24336 170.0 9.475 9.475 1.478 0.000 -0.000 0.000 3/24336 180.0 8.881 8.881 1.386 0.000 -0.000 0.000 3/24336 190.0 8.359 8.359 1.305 0.000 -0.000 0.000 3/24336 200.0 7.898 7.898 1.233 0.000 -0.000 0.000 3/24336 210.0 7.487 7.487 1.169 0.000 -0.000 0.000 3/24336 220.0 7.118 7.118 1.112 0.000 -0.000 0.000 3/24336 230.0 6.784 6.784 1.060 0.000 -0.000 0.000 3/24336 240.0 6.482 6.482 1.013 0.000 -0.000 0.000 3/24336 250.0 6.206 6.206 0.970 0.000 -0.000 0.000 3/24336 260.0 5.954 5.954 0.931 0.000 -0.000 0.000 3/24336 270.0 5.722 5.722 0.895 0.000 -0.000 0.000 3/24336 280.0 5.508 5.508 0.861 0.000 -0.000 0.000 3/24336 290.0 5.309 5.309 0.830 0.000 -0.000 0.000 3/24336 300.0 5.125 5.125 0.802 0.000 -0.000 0.000 3/24336 310.0 4.954 4.954 0.775 0.000 -0.000 0.000 3/24336 320.0 4.794 4.794 0.750 0.000 -0.000 0.000 3/24336 330.0 4.644 4.644 0.727 0.000 -0.000 0.000 3/24336 340.0 4.503 4.503 0.705 0.000 -0.000 0.000 3/24336 350.0 4.371 4.371 0.684 0.000 -0.000 0.000 3/24336 360.0 4.246 4.246 0.665 0.000 -0.000 0.000 3/24336 370.0 4.129 4.129 0.647 0.000 -0.000 0.000 3/24336 380.0 4.018 4.018 0.629 0.000 -0.000 0.000 3/24336 390.0 3.913 3.913 0.613 0.000 -0.000 0.000 3/24336 400.0 3.813 3.813 0.597 0.000 -0.000 0.000 3/24336 410.0 3.718 3.718 0.582 0.000 -0.000 0.000 3/24336 420.0 3.628 3.628 0.568 0.000 -0.000 0.000 3/24336 430.0 3.543 3.543 0.555 0.000 -0.000 0.000 3/24336 440.0 3.461 3.461 0.542 0.000 -0.000 0.000 3/24336 450.0 3.383 3.383 0.530 0.000 -0.000 0.000 3/24336 460.0 3.308 3.308 0.519 0.000 -0.000 0.000 3/24336 470.0 3.237 3.237 0.507 0.000 -0.000 0.000 3/24336 480.0 3.169 3.169 0.497 0.000 -0.000 0.000 3/24336 490.0 3.103 3.103 0.487 0.000 -0.000 0.000 3/24336 500.0 3.041 3.041 0.477 0.000 -0.000 0.000 3/24336 510.0 2.981 2.981 0.467 0.000 -0.000 0.000 3/24336 520.0 2.923 2.923 0.458 0.000 -0.000 0.000 3/24336 530.0 2.867 2.867 0.450 0.000 -0.000 0.000 3/24336 540.0 2.814 2.814 0.441 0.000 -0.000 0.000 3/24336 550.0 2.762 2.762 0.433 0.000 -0.000 0.000 3/24336 560.0 2.712 2.712 0.425 0.000 -0.000 0.000 3/24336 570.0 2.664 2.664 0.418 0.000 -0.000 0.000 3/24336 580.0 2.618 2.618 0.411 0.000 -0.000 0.000 3/24336 590.0 2.574 2.574 0.404 0.000 -0.000 0.000 3/24336 600.0 2.530 2.530 0.397 0.000 -0.000 0.000 3/24336 610.0 2.489 2.489 0.390 0.000 -0.000 0.000 3/24336 620.0 2.448 2.448 0.384 0.000 -0.000 0.000 3/24336 630.0 2.409 2.409 0.378 0.000 -0.000 0.000 3/24336 640.0 2.371 2.371 0.372 0.000 -0.000 0.000 3/24336 650.0 2.335 2.335 0.366 0.000 -0.000 0.000 3/24336 660.0 2.299 2.299 0.361 0.000 -0.000 0.000 3/24336 670.0 2.265 2.265 0.355 0.000 -0.000 0.000 3/24336 680.0 2.231 2.231 0.350 0.000 -0.000 0.000 3/24336 690.0 2.199 2.199 0.345 0.000 -0.000 0.000 3/24336 700.0 2.167 2.167 0.340 0.000 -0.000 0.000 3/24336 710.0 2.137 2.137 0.335 0.000 -0.000 0.000 3/24336 720.0 2.107 2.107 0.331 0.000 -0.000 0.000 3/24336 730.0 2.078 2.078 0.326 0.000 -0.000 0.000 3/24336 740.0 2.050 2.050 0.322 0.000 -0.000 0.000 3/24336 750.0 2.023 2.023 0.317 0.000 -0.000 0.000 3/24336 760.0 1.996 1.996 0.313 0.000 -0.000 0.000 3/24336 770.0 1.970 1.970 0.309 0.000 -0.000 0.000 3/24336 780.0 1.945 1.945 0.305 0.000 -0.000 0.000 3/24336 790.0 1.920 1.920 0.301 0.000 -0.000 0.000 3/24336 800.0 1.896 1.896 0.298 0.000 -0.000 0.000 3/24336 810.0 1.872 1.872 0.294 0.000 -0.000 0.000 3/24336 820.0 1.850 1.850 0.290 0.000 -0.000 0.000 3/24336 830.0 1.827 1.827 0.287 0.000 -0.000 0.000 3/24336 840.0 1.805 1.805 0.283 0.000 -0.000 0.000 3/24336 850.0 1.784 1.784 0.280 0.000 -0.000 0.000 3/24336 860.0 1.763 1.763 0.277 0.000 -0.000 0.000 3/24336 870.0 1.743 1.743 0.274 0.000 -0.000 0.000 3/24336 880.0 1.723 1.723 0.271 0.000 -0.000 0.000 3/24336 890.0 1.704 1.704 0.267 0.000 -0.000 0.000 3/24336 900.0 1.685 1.685 0.265 0.000 -0.000 0.000 3/24336 910.0 1.666 1.666 0.262 0.000 -0.000 0.000 3/24336 920.0 1.648 1.648 0.259 0.000 -0.000 0.000 3/24336 930.0 1.631 1.631 0.256 0.000 -0.000 0.000 3/24336 940.0 1.613 1.613 0.253 0.000 -0.000 0.000 3/24336 950.0 1.596 1.596 0.251 0.000 -0.000 0.000 3/24336 960.0 1.580 1.580 0.248 0.000 -0.000 0.000 3/24336 970.0 1.563 1.563 0.245 0.000 -0.000 0.000 3/24336 980.0 1.547 1.547 0.243 0.000 -0.000 0.000 3/24336 990.0 1.532 1.532 0.240 0.000 -0.000 0.000 3/24336 1000.0 1.516 1.516 0.238 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 08:15:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|