----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:47:48]------------------------- 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 3.829883010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.829883010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.807198180000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.15273428943465 15.999 2 O 0.50000000000000 0.00000000000000 0.15273428943465 15.999 3 O 0.00000000000000 0.50000000000000 0.84726571056535 15.999 4 O 0.50000000000000 0.00000000000000 0.84726571056535 15.999 *5 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 *6 Bi 0.50000000000000 0.50000000000000 0.71850459460011 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28149540539989 208.980 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.829883010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.829883010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.807198180000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.15273428943465 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.15273428943465 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.84726571056535 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.84726571056535 15.999 > 4 *5 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.71850459460011 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.28149540539989 208.980 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.489649030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.489649030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.614396360000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07636714471733 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07636714471733 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07636714471733 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07636714471733 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07636714471733 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07636714471733 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07636714471733 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07636714471733 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07636714471733 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57636714471732 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57636714471732 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57636714471732 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57636714471732 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57636714471732 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57636714471732 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57636714471732 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57636714471732 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57636714471732 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07636714471733 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.07636714471733 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.07636714471733 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.07636714471733 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.07636714471733 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.07636714471733 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.07636714471733 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.07636714471733 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.07636714471733 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.57636714471732 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.57636714471732 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.57636714471732 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.57636714471732 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.57636714471732 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.57636714471732 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.57636714471732 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.57636714471732 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.57636714471732 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.42363285528268 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.42363285528268 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.42363285528268 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.42363285528268 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.42363285528268 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.42363285528268 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.42363285528268 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.42363285528268 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.42363285528268 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.92363285528268 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.92363285528268 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.92363285528268 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.92363285528268 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.92363285528268 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.92363285528268 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.92363285528268 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.92363285528268 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.92363285528268 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.42363285528268 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.42363285528268 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.42363285528268 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.42363285528268 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.42363285528268 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.42363285528268 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.42363285528268 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.42363285528268 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.42363285528268 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.92363285528268 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.92363285528268 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.92363285528268 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.92363285528268 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.92363285528268 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.92363285528268 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.92363285528268 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.92363285528268 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.92363285528268 15.999 > 4 *73 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 5 74 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 5 75 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 5 76 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 5 77 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 5 78 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 5 79 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 5 80 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 5 81 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 5 82 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 5 83 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 5 84 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 5 85 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 5 86 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 5 87 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 5 88 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 5 89 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 5 90 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.35925229730006 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.35925229730006 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.35925229730006 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.35925229730006 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.35925229730006 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.35925229730006 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.35925229730006 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.35925229730006 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.35925229730006 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.85925229730006 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.85925229730006 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.85925229730006 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.85925229730006 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.85925229730006 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.85925229730006 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.85925229730006 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.85925229730006 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.85925229730006 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.14074770269994 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.14074770269994 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.14074770269994 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.14074770269994 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.14074770269994 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.14074770269994 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.14074770269994 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.14074770269994 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.14074770269994 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.64074770269994 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.64074770269994 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.64074770269994 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.64074770269994 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.64074770269994 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.64074770269994 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.64074770269994 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.64074770269994 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.64074770269994 208.980 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0053719 0.0000000 0.0000000 0.0000000 6.0053719 0.0000000 0.0000000 0.0000000 5.6086168 -------------------------- Born effective charges -------------------------- 1 O -3.7167765 0.0000000 0.0000000 0.0000000 -2.1245662 0.0000000 0.0000000 0.0000000 -2.1612062 2 O -2.1245662 0.0000000 0.0000000 0.0000000 -3.7167765 0.0000000 0.0000000 0.0000000 -2.1612062 3 O -3.7167765 0.0000000 0.0000000 0.0000000 -2.1245662 0.0000000 0.0000000 0.0000000 -2.1612062 4 O -2.1245662 0.0000000 0.0000000 0.0000000 -3.7167765 0.0000000 0.0000000 0.0000000 -2.1612062 5 Er 3.6904583 0.0000000 0.0000000 0.0000000 3.6904583 0.0000000 0.0000000 0.0000000 5.2704798 6 Bi 4.9791093 0.0000000 0.0000000 0.0000000 4.9791093 0.0000000 0.0000000 0.0000000 2.5721416 7 Bi 4.9791093 0.0000000 0.0000000 0.0000000 4.9791093 0.0000000 0.0000000 0.0000000 2.5721416 8 Cl -1.9659916 0.0000000 0.0000000 0.0000000 -1.9659916 0.0000000 0.0000000 0.0000000 -1.7699382 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 80 / 80 - Time: 0.347 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.358 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:47:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:47:54]------------------------- 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 3.829883010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.829883010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.807198180000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.15273428943465 15.999 2 O 0.50000000000000 0.00000000000000 0.15273428943465 15.999 3 O 0.00000000000000 0.50000000000000 0.84726571056535 15.999 4 O 0.50000000000000 0.00000000000000 0.84726571056535 15.999 5 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 6 Bi 0.50000000000000 0.50000000000000 0.71850459460011 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28149540539989 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.489649030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.489649030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.614396360000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07636714471733 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07636714471733 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07636714471733 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07636714471733 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07636714471733 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07636714471733 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07636714471733 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07636714471733 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07636714471733 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57636714471732 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57636714471732 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57636714471732 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57636714471732 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57636714471732 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57636714471732 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57636714471732 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57636714471732 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57636714471732 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07636714471733 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07636714471733 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07636714471733 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07636714471733 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07636714471733 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07636714471733 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07636714471733 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07636714471733 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07636714471733 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57636714471732 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57636714471732 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57636714471732 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57636714471732 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57636714471732 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57636714471732 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57636714471732 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57636714471732 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57636714471732 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42363285528268 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42363285528268 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42363285528268 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42363285528268 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42363285528268 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42363285528268 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42363285528268 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42363285528268 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42363285528268 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92363285528268 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92363285528268 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92363285528268 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92363285528268 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92363285528268 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92363285528268 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92363285528268 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92363285528268 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92363285528268 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42363285528268 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42363285528268 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42363285528268 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42363285528268 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42363285528268 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42363285528268 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42363285528268 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42363285528268 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42363285528268 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92363285528268 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92363285528268 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92363285528268 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92363285528268 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92363285528268 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92363285528268 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92363285528268 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92363285528268 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92363285528268 15.999 > 55 73 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 73 74 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 73 75 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 73 76 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 73 77 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 73 78 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 73 79 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 73 80 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 73 81 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 73 82 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 73 83 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 73 84 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 73 85 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 73 86 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 73 87 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 73 88 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 73 89 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 73 90 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35925229730006 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35925229730006 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35925229730006 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35925229730006 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35925229730006 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35925229730006 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35925229730006 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35925229730006 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35925229730006 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85925229730006 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85925229730006 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85925229730006 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85925229730006 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85925229730006 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85925229730006 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85925229730006 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85925229730006 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85925229730006 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.14074770269994 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.14074770269994 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.14074770269994 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.14074770269994 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.14074770269994 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.14074770269994 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.14074770269994 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.14074770269994 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.14074770269994 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.64074770269994 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.64074770269994 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.64074770269994 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.64074770269994 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.64074770269994 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.64074770269994 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.64074770269994 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.64074770269994 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.64074770269994 208.980 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0053719 0.0000000 0.0000000 0.0000000 6.0053719 0.0000000 0.0000000 0.0000000 5.6086168 -------------------------- Born effective charges -------------------------- 1 O -3.7167765 0.0000000 0.0000000 0.0000000 -2.1245662 0.0000000 0.0000000 0.0000000 -2.1612062 2 O -2.1245662 0.0000000 0.0000000 0.0000000 -3.7167765 0.0000000 0.0000000 0.0000000 -2.1612062 3 O -3.7167765 0.0000000 0.0000000 0.0000000 -2.1245662 0.0000000 0.0000000 0.0000000 -2.1612062 4 O -2.1245662 0.0000000 0.0000000 0.0000000 -3.7167765 0.0000000 0.0000000 0.0000000 -2.1612062 5 Er 3.6904583 0.0000000 0.0000000 0.0000000 3.6904583 0.0000000 0.0000000 0.0000000 5.2704798 6 Bi 4.9791093 0.0000000 0.0000000 0.0000000 4.9791093 0.0000000 0.0000000 0.0000000 2.5721416 7 Bi 4.9791093 0.0000000 0.0000000 0.0000000 4.9791093 0.0000000 0.0000000 0.0000000 2.5721416 8 Cl -1.9659916 0.0000000 0.0000000 0.0000000 -1.9659916 0.0000000 0.0000000 0.0000000 -1.7699382 ---------------------------------------------------------------------------- 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 10:48:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:48:03]------------------------- 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 3.829883010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.829883010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.807198180000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.15273428943465 15.999 2 O 0.50000000000000 0.00000000000000 0.15273428943465 15.999 3 O 0.00000000000000 0.50000000000000 0.84726571056535 15.999 4 O 0.50000000000000 0.00000000000000 0.84726571056535 15.999 5 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 6 Bi 0.50000000000000 0.50000000000000 0.71850459460011 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28149540539989 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.489649030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.489649030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.614396360000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07636714471733 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07636714471733 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07636714471733 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07636714471733 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07636714471733 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07636714471733 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07636714471733 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07636714471733 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07636714471733 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57636714471732 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57636714471732 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57636714471732 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57636714471732 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57636714471732 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57636714471732 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57636714471732 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57636714471732 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57636714471732 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07636714471733 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07636714471733 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07636714471733 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07636714471733 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07636714471733 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07636714471733 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07636714471733 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07636714471733 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07636714471733 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57636714471732 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57636714471732 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57636714471732 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57636714471732 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57636714471732 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57636714471732 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57636714471732 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57636714471732 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57636714471732 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42363285528268 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42363285528268 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42363285528268 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42363285528268 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42363285528268 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42363285528268 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42363285528268 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42363285528268 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42363285528268 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92363285528268 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92363285528268 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92363285528268 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92363285528268 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92363285528268 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92363285528268 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92363285528268 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92363285528268 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92363285528268 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42363285528268 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42363285528268 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42363285528268 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42363285528268 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42363285528268 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42363285528268 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42363285528268 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42363285528268 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42363285528268 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92363285528268 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92363285528268 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92363285528268 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92363285528268 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92363285528268 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92363285528268 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92363285528268 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92363285528268 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92363285528268 15.999 > 55 73 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 73 74 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 73 75 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 73 76 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 73 77 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 73 78 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 73 79 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 73 80 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 73 81 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 73 82 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 73 83 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 73 84 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 73 85 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 73 86 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 73 87 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 73 88 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 73 89 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 73 90 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35925229730006 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35925229730006 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35925229730006 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35925229730006 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35925229730006 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35925229730006 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35925229730006 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35925229730006 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35925229730006 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85925229730006 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85925229730006 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85925229730006 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85925229730006 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85925229730006 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85925229730006 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85925229730006 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85925229730006 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85925229730006 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.14074770269994 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.14074770269994 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.14074770269994 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.14074770269994 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.14074770269994 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.14074770269994 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.14074770269994 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.14074770269994 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.14074770269994 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.64074770269994 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.64074770269994 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.64074770269994 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.64074770269994 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.64074770269994 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.64074770269994 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.64074770269994 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.64074770269994 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.64074770269994 208.980 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0053719 0.0000000 0.0000000 0.0000000 6.0053719 0.0000000 0.0000000 0.0000000 5.6086168 -------------------------- Born effective charges -------------------------- 1 O -3.7167765 0.0000000 0.0000000 0.0000000 -2.1245662 0.0000000 0.0000000 0.0000000 -2.1612062 2 O -2.1245662 0.0000000 0.0000000 0.0000000 -3.7167765 0.0000000 0.0000000 0.0000000 -2.1612062 3 O -3.7167765 0.0000000 0.0000000 0.0000000 -2.1245662 0.0000000 0.0000000 0.0000000 -2.1612062 4 O -2.1245662 0.0000000 0.0000000 0.0000000 -3.7167765 0.0000000 0.0000000 0.0000000 -2.1612062 5 Er 3.6904583 0.0000000 0.0000000 0.0000000 3.6904583 0.0000000 0.0000000 0.0000000 5.2704798 6 Bi 4.9791093 0.0000000 0.0000000 0.0000000 4.9791093 0.0000000 0.0000000 0.0000000 2.5721416 7 Bi 4.9791093 0.0000000 0.0000000 0.0000000 4.9791093 0.0000000 0.0000000 0.0000000 2.5721416 8 Cl -1.9659916 0.0000000 0.0000000 0.0000000 -1.9659916 0.0000000 0.0000000 0.0000000 -1.7699382 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.82, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.652 ( 0.000 0.000 0.000) 0.000 12.743 ( 0.000 0.000 0.000) 0.000 13.306 ( 0.000 0.000 0.000) 0.000 14.285 ( 0.000 0.000 0.000) 0.000 14.285 ( 0.000 0.000 0.000) 0.000 14.387 ( 0.000 0.000 0.000) 0.000 14.387 ( 0.000 0.000 0.000) 0.000 16.517 ( 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 16.779 0.000 0.000) 16.779 0.630 ( 30.030 0.000 0.000) 30.030 0.910 ( 44.152 0.000 0.000) 44.152 1.789 ( 3.710 0.000 0.000) 3.710 1.900 ( 14.033 0.000 0.000) 14.033 2.991 ( 2.017 0.000 0.000) 2.017 3.198 ( -0.588 0.000 0.000) 0.588 3.251 ( 4.157 0.000 0.000) 4.157 3.264 ( 0.242 0.000 0.000) 0.242 3.735 ( 2.285 0.000 0.000) 2.285 3.860 ( 4.959 0.000 0.000) 4.959 5.724 ( -12.466 0.000 0.000) 12.466 8.757 ( 12.595 0.000 0.000) 12.595 9.233 ( 12.829 0.000 0.000) 12.829 9.260 ( 12.626 0.000 0.000) 12.626 9.635 ( -0.119 0.000 0.000) 0.119 12.302 ( 3.585 0.000 0.000) 3.585 12.682 ( -5.645 0.000 0.000) 5.645 13.295 ( -0.991 0.000 0.000) 0.991 14.244 ( -4.079 0.000 0.000) 4.079 14.349 ( 6.125 0.000 0.000) 6.125 14.362 ( -2.447 0.000 0.000) 2.447 16.412 ( -9.392 0.000 0.000) 9.392 16.758 ( -1.628 0.000 0.000) 1.628 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 19.866 0.000 0.000) 19.866 1.185 ( 24.838 0.000 0.000) 24.838 1.747 ( 38.408 0.000 0.000) 38.408 1.883 ( 5.323 0.000 0.000) 5.323 2.260 ( 20.522 0.000 0.000) 20.522 3.043 ( 2.808 0.000 0.000) 2.808 3.186 ( -0.399 0.000 0.000) 0.399 3.272 ( 0.513 0.000 0.000) 0.513 3.335 ( 3.860 0.000 0.000) 3.860 3.793 ( 3.348 0.000 0.000) 3.348 4.032 ( 12.258 0.000 0.000) 12.258 5.417 ( -16.676 0.000 0.000) 16.676 9.116 ( 22.552 0.000 0.000) 22.552 9.330 ( -7.718 0.000 0.000) 7.718 9.601 ( 23.345 0.000 0.000) 23.345 9.837 ( 20.290 0.000 0.000) 20.290 12.393 ( 4.894 0.000 0.000) 4.894 12.538 ( -8.141 0.000 0.000) 8.141 13.280 ( -0.000 0.000 0.000) 0.000 14.121 ( -8.182 0.000 0.000) 8.182 14.289 ( -4.776 0.000 0.000) 4.776 14.513 ( 9.636 0.000 0.000) 9.636 16.175 ( -13.681 0.000 0.000) 13.681 16.679 ( -6.311 0.000 0.000) 6.311 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 20.698 0.000 0.000) 20.698 1.621 ( 18.530 0.000 0.000) 18.530 1.989 ( 4.890 0.000 0.000) 4.890 2.403 ( 25.217 0.000 0.000) 25.217 2.672 ( 19.207 0.000 0.000) 19.207 3.077 ( -0.021 0.000 0.000) 0.021 3.204 ( 2.678 0.000 0.000) 2.678 3.281 ( 0.158 0.000 0.000) 0.158 3.432 ( 7.211 0.000 0.000) 7.211 3.864 ( 3.846 0.000 0.000) 3.846 4.327 ( 16.100 0.000 0.000) 16.100 5.105 ( -13.269 0.000 0.000) 13.269 9.072 ( -16.563 0.000 0.000) 16.563 9.631 ( 27.788 0.000 0.000) 27.788 10.144 ( 30.040 0.000 0.000) 30.040 10.275 ( 21.284 0.000 0.000) 21.284 12.370 ( -8.370 0.000 0.000) 8.370 12.475 ( 2.842 0.000 0.000) 2.842 13.315 ( 3.949 0.000 0.000) 3.949 13.915 ( -12.310 0.000 0.000) 12.310 14.173 ( -6.776 0.000 0.000) 6.776 14.718 ( 10.347 0.000 0.000) 10.347 15.878 ( -15.639 0.000 0.000) 15.639 16.513 ( -9.738 0.000 0.000) 9.738 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 20.238 0.000 0.000) 20.238 1.932 ( 12.625 0.000 0.000) 12.625 2.074 ( 3.525 0.000 0.000) 3.525 2.719 ( 7.233 0.000 0.000) 7.233 2.977 ( 9.776 0.000 0.000) 9.776 3.053 ( -1.853 0.000 0.000) 1.853 3.277 ( -0.156 0.000 0.000) 0.156 3.277 ( 4.003 0.000 0.000) 4.003 3.631 ( 10.009 0.000 0.000) 10.009 3.979 ( 9.118 0.000 0.000) 9.118 4.643 ( 14.678 0.000 0.000) 14.678 4.923 ( -4.297 0.000 0.000) 4.297 8.703 ( -19.175 0.000 0.000) 19.175 10.194 ( 27.237 0.000 0.000) 27.237 10.658 ( 16.536 0.000 0.000) 16.536 10.779 ( 32.500 0.000 0.000) 32.500 12.208 ( -7.714 0.000 0.000) 7.714 12.502 ( 0.012 0.000 0.000) 0.012 13.440 ( 8.064 0.000 0.000) 8.064 13.627 ( -16.345 0.000 0.000) 16.345 14.023 ( -7.945 0.000 0.000) 7.945 14.912 ( 8.719 0.000 0.000) 8.719 15.559 ( -15.771 0.000 0.000) 15.771 16.307 ( -10.277 0.000 0.000) 10.277 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 17.260 0.000 0.000) 17.260 2.129 ( 2.025 0.000 0.000) 2.025 2.133 ( 7.445 0.000 0.000) 7.445 2.776 ( 0.210 0.000 0.000) 0.210 3.014 ( -1.804 0.000 0.000) 1.804 3.039 ( -2.304 0.000 0.000) 2.304 3.295 ( 1.488 0.000 0.000) 1.488 3.350 ( 3.007 0.000 0.000) 3.007 3.747 ( 2.310 0.000 0.000) 2.310 4.233 ( 13.620 0.000 0.000) 13.620 4.894 ( 9.855 0.000 0.000) 9.855 4.920 ( 2.867 0.000 0.000) 2.867 8.343 ( -15.638 0.000 0.000) 15.638 10.684 ( 20.543 0.000 0.000) 20.543 10.933 ( 10.658 0.000 0.000) 10.658 11.422 ( 30.674 0.000 0.000) 30.674 12.067 ( -6.009 0.000 0.000) 6.009 12.489 ( -0.877 0.000 0.000) 0.877 13.263 ( -19.523 0.000 0.000) 19.523 13.615 ( 8.624 0.000 0.000) 8.624 13.866 ( -7.168 0.000 0.000) 7.168 15.058 ( 5.594 0.000 0.000) 5.594 15.264 ( -13.007 0.000 0.000) 13.007 16.121 ( -7.814 0.000 0.000) 7.814 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 7.792 0.000 0.000) 7.792 2.156 ( 0.651 0.000 0.000) 0.651 2.233 ( 2.505 0.000 0.000) 2.505 2.769 ( -0.415 0.000 0.000) 0.415 2.971 ( -2.771 0.000 0.000) 2.771 2.987 ( -0.759 0.000 0.000) 0.759 3.311 ( 0.163 0.000 0.000) 0.163 3.392 ( 1.095 0.000 0.000) 1.095 3.768 ( 0.271 0.000 0.000) 0.271 4.438 ( 5.624 0.000 0.000) 5.624 4.982 ( 2.169 0.000 0.000) 2.169 5.028 ( 3.408 0.000 0.000) 3.408 8.116 ( -6.103 0.000 0.000) 6.103 10.978 ( 7.849 0.000 0.000) 7.849 11.080 ( 3.825 0.000 0.000) 3.825 11.956 ( 19.316 0.000 0.000) 19.316 11.979 ( -2.434 0.000 0.000) 2.434 12.475 ( -0.406 0.000 0.000) 0.406 12.884 ( -15.351 0.000 0.000) 15.351 13.751 ( 4.036 0.000 0.000) 4.036 13.757 ( -3.085 0.000 0.000) 3.085 15.069 ( -5.484 0.000 0.000) 5.484 15.133 ( 1.896 0.000 0.000) 1.896 16.010 ( -2.939 0.000 0.000) 2.939 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 12.434 12.434 0.000) 17.584 0.563 ( 13.479 13.479 0.000) 19.062 1.425 ( 32.781 32.781 0.000) 46.360 1.891 ( 6.755 6.755 0.000) 9.552 1.974 ( 9.817 9.817 0.000) 13.884 3.028 ( 2.846 2.846 0.000) 4.025 3.143 ( -2.654 -2.654 0.000) 3.753 3.267 ( 0.271 0.271 0.000) 0.383 3.356 ( 7.344 7.344 0.000) 10.386 3.784 ( 3.273 3.273 0.000) 4.629 3.889 ( 3.464 3.464 0.000) 4.899 5.622 ( -9.737 -9.737 0.000) 13.770 8.622 ( -0.372 -0.372 0.000) 0.526 8.999 ( -5.174 -5.174 0.000) 7.317 9.593 ( -3.113 -3.113 0.000) 4.403 9.719 ( 25.523 25.523 0.000) 36.095 12.441 ( 8.421 8.421 0.000) 11.909 12.636 ( -4.237 -4.237 0.000) 5.993 13.251 ( -3.146 -3.146 0.000) 4.449 14.118 ( -8.304 -8.304 0.000) 11.744 14.228 ( -7.779 -7.779 0.000) 11.002 14.494 ( 9.955 9.955 0.000) 14.079 16.335 ( -7.675 -7.675 0.000) 10.854 16.889 ( 4.883 4.883 0.000) 6.905 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 18.196 8.059 0.000) 19.901 1.023 ( 26.287 -6.453 0.000) 27.067 2.004 ( 5.427 11.036 0.000) 12.298 2.070 ( 30.232 23.597 0.000) 38.350 2.291 ( 19.166 3.123 0.000) 19.419 3.072 ( -0.052 0.759 0.000) 0.760 3.126 ( 2.446 -1.418 0.000) 2.827 3.276 ( 0.564 0.340 0.000) 0.658 3.488 ( 4.893 12.182 0.000) 13.128 3.849 ( 3.397 4.449 0.000) 5.597 4.030 ( 11.113 0.308 0.000) 11.118 5.365 ( -14.698 -5.152 0.000) 15.575 8.827 ( 18.532 -20.136 0.000) 27.366 9.019 ( 5.266 -21.298 0.000) 21.939 9.488 ( -5.746 -4.029 0.000) 7.018 10.248 ( 25.719 23.853 0.000) 35.078 12.532 ( -5.598 -0.177 0.000) 5.600 12.581 ( 5.324 14.970 0.000) 15.888 13.199 ( -1.325 -7.810 0.000) 7.922 13.930 ( -10.598 -14.294 0.000) 17.795 14.085 ( -7.078 -15.248 0.000) 16.811 14.714 ( 11.726 15.211 0.000) 19.206 16.126 ( -12.574 -5.381 0.000) 13.677 16.891 ( -3.757 15.127 0.000) 15.587 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 19.912 5.828 0.000) 20.747 1.516 ( 21.902 -6.628 0.000) 22.883 2.112 ( 5.183 11.468 0.000) 12.585 2.587 ( 19.512 14.572 0.000) 24.353 2.681 ( 18.382 0.847 0.000) 18.401 3.061 ( 0.066 -2.141 0.000) 2.142 3.207 ( 4.664 2.629 0.000) 5.354 3.286 ( 0.382 0.592 0.000) 0.705 3.568 ( 4.317 11.232 0.000) 12.034 3.925 ( 4.480 5.819 0.000) 7.344 4.315 ( 16.047 -0.970 0.000) 16.077 5.079 ( -12.652 -2.603 0.000) 12.917 9.014 ( -9.973 -8.051 0.000) 12.817 9.293 ( 26.461 -28.293 0.000) 38.738 9.524 ( 12.749 -30.802 0.000) 33.336 10.725 ( 21.443 16.101 0.000) 26.815 12.426 ( -4.845 6.196 0.000) 7.865 12.637 ( 0.130 12.365 0.000) 12.365 13.223 ( 3.697 -8.919 0.000) 9.654 13.686 ( -13.782 -18.597 0.000) 23.147 13.932 ( -8.102 -18.602 0.000) 20.290 14.953 ( 11.728 18.973 0.000) 22.305 15.849 ( -14.592 -3.232 0.000) 14.945 16.768 ( -7.865 20.309 0.000) 21.779 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 19.866 4.753 0.000) 20.426 1.888 ( 15.030 -2.855 0.000) 15.299 2.207 ( 4.198 12.325 0.000) 13.021 2.817 ( 4.761 7.140 0.000) 8.582 2.974 ( 9.447 -0.260 0.000) 9.450 3.075 ( 0.307 2.305 0.000) 2.325 3.290 ( 0.236 1.268 0.000) 1.290 3.298 ( 4.108 3.084 0.000) 5.137 3.684 ( 6.027 4.540 0.000) 7.546 4.061 ( 10.019 7.983 0.000) 12.810 4.633 ( 14.821 -0.857 0.000) 14.846 4.900 ( -4.488 -2.252 0.000) 5.021 8.708 ( -17.835 0.167 0.000) 17.836 9.843 ( 27.358 -30.920 0.000) 41.286 9.890 ( 20.811 -45.956 0.000) 50.448 11.109 ( 16.868 2.966 0.000) 17.127 12.342 ( -3.303 13.752 0.000) 14.143 12.606 ( -2.442 5.603 0.000) 6.112 13.303 ( 2.053 -13.824 0.000) 13.975 13.377 ( -16.849 -20.808 0.000) 26.774 13.785 ( -5.054 -16.079 0.000) 16.855 15.172 ( 9.689 21.500 0.000) 23.582 15.555 ( -14.275 -0.550 0.000) 14.286 16.597 ( -8.614 23.616 0.000) 25.138 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 17.231 4.446 0.000) 17.795 2.122 ( 8.429 -0.135 0.000) 8.430 2.278 ( 2.799 13.650 0.000) 13.934 2.865 ( 1.296 6.485 0.000) 6.613 3.036 ( -2.163 -0.190 0.000) 2.171 3.051 ( -2.312 4.069 0.000) 4.680 3.309 ( 1.320 1.402 0.000) 1.926 3.368 ( 2.810 2.421 0.000) 3.709 3.763 ( 2.023 1.500 0.000) 2.518 4.306 ( 12.438 6.967 0.000) 14.256 4.886 ( 10.003 -0.585 0.000) 10.021 4.892 ( 2.640 -2.780 0.000) 3.834 8.364 ( -15.138 1.866 0.000) 15.253 10.288 ( 17.414 -46.718 0.000) 49.858 10.349 ( 21.883 -30.018 0.000) 37.148 11.404 ( 12.371 -15.609 0.000) 19.917 12.306 ( 0.219 20.116 0.000) 20.117 12.566 ( -1.039 2.533 0.000) 2.738 13.019 ( -18.364 -19.285 0.000) 26.630 13.232 ( -8.405 -32.454 0.000) 33.525 13.782 ( 3.914 -5.453 0.000) 6.712 15.294 ( -11.126 3.015 0.000) 11.527 15.333 ( 6.187 23.054 0.000) 23.870 16.441 ( -6.520 25.969 0.000) 26.775 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 8.553 5.158 0.000) 9.988 2.232 ( 2.666 0.801 0.000) 2.784 2.312 ( 0.392 14.308 0.000) 14.313 2.887 ( 0.888 10.051 0.000) 10.090 2.966 ( -2.939 -0.313 0.000) 2.956 3.004 ( -1.720 1.654 0.000) 2.386 3.323 ( 0.122 1.184 0.000) 1.190 3.407 ( 1.018 1.956 0.000) 2.205 3.784 ( 0.358 1.481 0.000) 1.523 4.494 ( 5.148 5.353 0.000) 7.427 4.951 ( 2.122 -3.049 0.000) 3.715 5.023 ( 3.480 -0.377 0.000) 3.500 8.144 ( -5.949 2.429 0.000) 6.426 10.541 ( 6.842 -41.485 0.000) 42.045 10.671 ( 8.850 -27.425 0.000) 28.817 11.586 ( 5.020 -32.480 0.000) 32.866 12.379 ( 7.325 20.747 0.000) 22.002 12.568 ( 0.720 5.490 0.000) 5.537 12.668 ( -15.200 -13.658 0.000) 20.434 13.061 ( -6.095 -47.048 0.000) 47.441 13.864 ( 2.765 -3.299 0.000) 4.305 15.132 ( -4.415 6.264 0.000) 7.663 15.416 ( 2.098 23.796 0.000) 23.888 16.349 ( -2.426 27.304 0.000) 27.412 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 14.624 14.624 0.000) 20.682 1.098 ( 13.570 13.570 0.000) 19.190 2.253 ( 10.789 10.789 0.000) 15.258 2.411 ( 10.666 10.666 0.000) 15.084 2.538 ( 21.311 21.311 0.000) 30.138 3.029 ( -2.120 -2.120 0.000) 2.998 3.188 ( 4.823 4.823 0.000) 6.821 3.287 ( 0.784 0.784 0.000) 1.109 3.758 ( 12.048 12.048 0.000) 17.038 3.914 ( 2.530 2.530 0.000) 3.579 4.094 ( 6.969 6.969 0.000) 9.855 5.213 ( -9.750 -9.750 0.000) 13.788 8.582 ( -1.951 -1.951 0.000) 2.759 8.686 ( -10.282 -10.282 0.000) 14.541 9.376 ( -8.064 -8.064 0.000) 11.405 10.642 ( 14.682 14.682 0.000) 20.763 12.553 ( 2.582 2.582 0.000) 3.651 12.876 ( 12.002 12.002 0.000) 16.974 12.989 ( -11.113 -11.113 0.000) 15.716 13.615 ( -16.804 -16.804 0.000) 23.765 13.803 ( -12.237 -12.237 0.000) 17.305 15.041 ( 16.693 16.693 0.000) 23.607 15.969 ( -9.742 -9.742 0.000) 13.777 17.114 ( 5.969 5.969 0.000) 8.442 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 17.858 11.623 0.000) 21.307 1.473 ( 21.246 3.789 0.000) 21.582 2.404 ( 5.893 16.440 0.000) 17.465 2.707 ( 15.911 1.795 0.000) 16.012 2.846 ( 6.969 7.662 0.000) 10.358 3.053 ( 6.121 4.330 0.000) 7.498 3.292 ( 5.475 4.674 0.000) 7.198 3.306 ( 1.072 1.399 0.000) 1.762 3.827 ( -1.474 13.043 0.000) 13.126 4.072 ( 9.972 7.934 0.000) 12.743 4.315 ( 14.685 2.395 0.000) 14.878 5.000 ( -10.494 -5.247 0.000) 11.733 8.620 ( 3.089 -26.368 0.000) 26.549 8.732 ( 15.277 -23.335 0.000) 27.891 9.154 ( -13.505 -9.664 0.000) 16.606 10.848 ( 6.546 -2.259 0.000) 6.925 12.626 ( 3.852 12.831 0.000) 13.397 12.699 ( -14.205 -13.554 0.000) 19.634 13.114 ( 7.395 4.816 0.000) 8.825 13.260 ( -18.168 -23.150 0.000) 29.427 13.593 ( -8.163 -14.097 0.000) 16.290 15.366 ( 15.272 20.874 0.000) 25.864 15.755 ( -10.992 -5.600 0.000) 12.336 17.145 ( -1.995 14.908 0.000) 15.041 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 18.892 9.810 0.000) 21.288 1.878 ( 17.822 2.749 0.000) 18.033 2.517 ( 5.484 17.214 0.000) 18.066 2.899 ( 1.331 0.857 0.000) 1.583 2.972 ( 9.116 0.369 0.000) 9.124 3.176 ( 3.618 7.473 0.000) 8.303 3.327 ( 1.069 2.413 0.000) 2.639 3.400 ( 4.632 5.718 0.000) 7.359 3.800 ( -0.542 7.076 0.000) 7.097 4.275 ( 10.721 12.426 0.000) 16.412 4.626 ( 14.929 0.853 0.000) 14.954 4.835 ( -4.947 -4.077 0.000) 6.411 8.670 ( -7.428 -7.662 0.000) 10.672 8.971 ( 4.667 -40.720 0.000) 40.987 9.134 ( 23.429 -35.893 0.000) 42.863 10.924 ( 1.083 -17.313 0.000) 17.347 12.419 ( -13.533 -26.638 0.000) 29.879 12.634 ( -6.725 5.056 0.000) 8.413 12.948 ( -9.205 -13.618 0.000) 16.438 13.103 ( -8.732 -1.659 0.000) 8.888 13.543 ( 3.364 -9.126 0.000) 9.727 15.546 ( -9.397 0.142 0.000) 9.398 15.641 ( 11.833 23.470 0.000) 26.285 17.067 ( -5.081 20.525 0.000) 21.144 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 17.263 9.047 0.000) 19.490 2.162 ( 10.270 4.565 0.000) 11.239 2.620 ( 4.522 18.762 0.000) 19.299 2.937 ( 2.401 0.730 0.000) 2.510 3.043 ( -1.564 1.565 0.000) 2.212 3.197 ( -0.943 9.174 0.000) 9.223 3.349 ( 0.908 2.504 0.000) 2.664 3.462 ( 1.769 6.351 0.000) 6.593 3.806 ( 0.755 2.837 0.000) 2.935 4.492 ( 10.054 10.982 0.000) 14.889 4.811 ( 1.857 -5.167 0.000) 5.491 4.883 ( 10.219 0.745 0.000) 10.246 8.391 ( -14.496 -0.484 0.000) 14.504 9.277 ( 19.921 -51.492 0.000) 55.211 9.620 ( 23.555 -39.629 0.000) 46.101 10.880 ( -5.812 -32.426 0.000) 32.943 12.157 ( -12.457 -41.797 0.000) 43.614 12.370 ( -14.559 -22.121 0.000) 26.483 12.869 ( -12.173 -2.771 0.000) 12.484 12.905 ( 1.159 14.841 0.000) 14.886 13.638 ( 4.526 -9.539 0.000) 10.558 15.391 ( -5.853 6.765 0.000) 8.946 15.834 ( 7.273 24.753 0.000) 25.799 16.965 ( -4.507 23.643 0.000) 24.069 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 3.119 5.662 0.000) 6.464 2.342 ( 9.096 9.258 0.000) 12.979 2.684 ( 1.495 20.997 0.000) 21.051 2.969 ( -3.700 1.287 0.000) 3.918 2.983 ( 1.686 -0.388 0.000) 1.730 3.165 ( -1.411 12.903 0.000) 12.980 3.357 ( 0.005 2.167 0.000) 2.167 3.484 ( 0.552 5.510 0.000) 5.537 3.819 ( 0.384 1.819 0.000) 1.859 4.642 ( 4.128 9.126 0.000) 10.016 4.861 ( 1.948 -5.858 0.000) 6.174 5.024 ( 3.587 0.792 0.000) 3.674 8.176 ( -5.863 -1.151 0.000) 5.975 9.644 ( 12.999 -44.709 0.000) 46.561 10.000 ( 11.565 -37.186 0.000) 38.943 10.718 ( -7.633 -50.157 0.000) 50.734 11.945 ( -6.980 -55.737 0.000) 56.172 12.158 ( -5.535 -25.304 0.000) 25.903 12.684 ( -5.092 0.036 0.000) 5.092 12.928 ( 0.679 20.953 0.000) 20.964 13.701 ( 1.611 -12.331 0.000) 12.436 15.314 ( -1.882 11.442 0.000) 11.596 15.932 ( 2.424 25.233 0.000) 25.349 16.900 ( -1.746 25.038 0.000) 25.098 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 15.473 15.473 0.000) 21.882 1.671 ( 14.925 14.925 0.000) 21.107 2.728 ( 12.589 12.589 0.000) 17.803 2.765 ( 6.722 6.722 0.000) 9.507 2.891 ( 0.108 0.108 0.000) 0.153 3.220 ( 8.435 8.435 0.000) 11.929 3.341 ( 2.032 2.032 0.000) 2.873 3.379 ( 4.239 4.239 0.000) 5.995 3.978 ( 0.875 0.875 0.000) 1.238 4.275 ( 13.158 13.158 0.000) 18.608 4.451 ( 10.445 10.445 0.000) 14.771 4.873 ( -7.072 -7.072 0.000) 10.002 8.189 ( -14.195 -14.195 0.000) 20.075 8.441 ( -5.019 -5.019 0.000) 7.099 8.937 ( -13.536 -13.536 0.000) 19.143 10.725 ( -8.131 -8.131 0.000) 11.499 12.272 ( -24.547 -24.547 0.000) 34.715 12.761 ( -25.726 -25.726 0.000) 36.383 12.890 ( 11.705 11.705 0.000) 16.553 13.260 ( 4.812 4.812 0.000) 6.805 13.345 ( -10.186 -10.186 0.000) 14.406 15.645 ( -4.824 -4.824 0.000) 6.822 15.761 ( 17.948 17.948 0.000) 25.382 17.343 ( 5.207 5.207 0.000) 7.363 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 17.358 13.452 0.000) 21.960 2.012 ( 17.307 10.490 0.000) 20.238 2.837 ( 4.920 12.375 0.000) 13.318 2.904 ( 1.390 0.459 0.000) 1.464 3.021 ( 11.226 6.448 0.000) 12.946 3.326 ( 2.544 6.645 0.000) 7.116 3.381 ( 1.764 2.779 0.000) 3.292 3.479 ( 5.333 1.986 0.000) 5.691 3.942 ( -3.037 5.679 0.000) 6.441 4.531 ( 11.367 12.646 0.000) 17.004 4.697 ( 13.093 6.636 0.000) 14.679 4.741 ( -5.210 -5.203 0.000) 7.363 8.079 ( 2.651 -34.335 0.000) 34.437 8.516 ( 11.554 -23.686 0.000) 26.354 8.615 ( -16.964 -10.494 0.000) 19.948 10.544 ( -10.604 -18.298 0.000) 21.148 11.773 ( -24.806 -33.991 0.000) 42.080 12.227 ( -26.077 -30.774 0.000) 40.337 13.076 ( -13.512 -3.341 0.000) 13.919 13.096 ( 8.345 13.204 0.000) 15.620 13.361 ( 2.184 -10.046 0.000) 10.281 15.576 ( -1.973 2.988 0.000) 3.581 16.074 ( 13.051 19.133 0.000) 23.160 17.382 ( -0.593 10.849 0.000) 10.865 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 16.642 12.039 0.000) 20.540 2.310 ( 11.440 9.989 0.000) 15.187 2.932 ( 3.759 9.431 0.000) 10.153 2.940 ( 1.912 0.436 0.000) 1.961 3.167 ( 3.143 12.964 0.000) 13.340 3.363 ( 1.731 6.825 0.000) 7.041 3.406 ( 0.589 3.018 0.000) 3.075 3.565 ( 2.965 2.728 0.000) 4.029 3.885 ( -2.274 4.873 0.000) 5.378 4.690 ( 0.251 -6.623 0.000) 6.627 4.729 ( 8.234 12.199 0.000) 14.718 4.934 ( 9.701 4.527 0.000) 10.705 8.115 ( -8.020 -38.287 0.000) 39.118 8.471 ( 12.081 -17.244 0.000) 21.055 8.857 ( 20.786 -34.246 0.000) 40.061 10.242 ( -20.829 -27.989 0.000) 34.889 11.282 ( -23.782 -42.319 0.000) 48.543 11.776 ( -17.197 -34.392 0.000) 38.452 12.803 ( -12.640 -5.174 0.000) 13.658 13.226 ( 4.627 14.188 0.000) 14.923 13.380 ( 0.141 -16.335 0.000) 16.335 15.561 ( 0.170 9.746 0.000) 9.747 16.282 ( 7.655 19.373 0.000) 20.831 17.348 ( -2.183 14.281 0.000) 14.447 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 3.613 10.623 0.000) 11.220 2.555 ( 9.531 11.693 0.000) 15.085 2.957 ( -1.202 4.379 0.000) 4.541 2.967 ( 0.640 -0.583 0.000) 0.866 3.184 ( -0.059 21.263 0.000) 21.263 3.395 ( 1.109 8.899 0.000) 8.968 3.408 ( -0.170 2.834 0.000) 2.839 3.600 ( 0.737 5.176 0.000) 5.228 3.856 ( -0.639 2.116 0.000) 2.210 4.720 ( 1.512 -8.079 0.000) 8.219 4.848 ( 3.228 11.095 0.000) 11.556 5.068 ( 3.464 3.831 0.000) 5.165 7.930 ( -5.927 -28.112 0.000) 28.730 8.916 ( 25.186 -24.449 0.000) 35.101 9.247 ( 13.896 -36.308 0.000) 38.876 9.729 ( -26.462 -43.618 0.000) 51.017 10.871 ( -13.894 -49.042 0.000) 50.972 11.560 ( -4.860 -34.233 0.000) 34.576 12.613 ( -5.264 -6.912 0.000) 8.688 13.286 ( 1.469 14.562 0.000) 14.636 13.378 ( -0.139 -19.612 0.000) 19.613 15.569 ( 0.357 13.332 0.000) 13.336 16.384 ( 2.489 19.311 0.000) 19.471 17.312 ( -1.037 15.829 0.000) 15.863 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 15.497 15.497 0.000) 21.916 2.275 ( 14.615 14.615 0.000) 20.668 2.929 ( 1.993 1.993 0.000) 2.819 2.984 ( 4.934 4.934 0.000) 6.978 3.250 ( 13.241 13.241 0.000) 18.725 3.422 ( 2.635 2.635 0.000) 3.726 3.431 ( 2.019 2.019 0.000) 2.856 3.513 ( 2.553 2.553 0.000) 3.611 3.999 ( 0.221 0.221 0.000) 0.313 4.634 ( -5.136 -5.136 0.000) 7.264 4.775 ( 11.284 11.284 0.000) 15.958 4.872 ( 9.812 9.812 0.000) 13.876 7.548 ( -18.160 -18.160 0.000) 25.682 8.229 ( -4.562 -4.562 0.000) 6.451 8.352 ( -14.107 -14.107 0.000) 19.951 10.219 ( -15.163 -15.163 0.000) 21.444 11.109 ( -31.729 -31.729 0.000) 44.871 11.574 ( -32.542 -32.542 0.000) 46.022 12.947 ( -10.265 -10.265 0.000) 14.517 13.138 ( -10.539 -10.539 0.000) 14.905 13.320 ( 8.874 8.874 0.000) 12.550 15.661 ( 5.080 5.080 0.000) 7.185 16.400 ( 13.185 13.185 0.000) 18.647 17.520 ( 3.523 3.523 0.000) 4.982 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 15.259 13.642 0.000) 20.468 2.546 ( 11.218 12.750 0.000) 16.983 2.967 ( 1.206 2.154 0.000) 2.469 3.066 ( 2.477 6.114 0.000) 6.597 3.448 ( 2.064 5.714 0.000) 6.076 3.465 ( 2.517 3.435 0.000) 4.258 3.496 ( 8.020 12.475 0.000) 14.831 3.584 ( 4.254 0.478 0.000) 4.281 3.970 ( -2.707 2.798 0.000) 3.893 4.555 ( -2.217 -6.648 0.000) 7.008 4.967 ( 7.568 11.090 0.000) 13.426 5.059 ( 8.076 7.386 0.000) 10.945 7.302 ( -8.659 -36.421 0.000) 37.436 8.178 ( 0.616 -15.613 0.000) 15.625 8.314 ( 11.676 -18.752 0.000) 22.090 9.833 ( -25.868 -12.902 0.000) 28.907 10.505 ( -28.057 -34.502 0.000) 44.470 11.021 ( -19.773 -39.874 0.000) 44.508 12.668 ( -15.200 -7.778 0.000) 17.074 12.990 ( -4.750 -21.819 0.000) 22.330 13.456 ( 4.785 8.850 0.000) 10.061 15.761 ( 4.441 9.627 0.000) 10.602 16.605 ( 7.418 12.837 0.000) 14.826 17.550 ( 0.133 6.377 0.000) 6.378 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 4.047 12.588 0.000) 13.223 2.801 ( 9.790 12.470 0.000) 15.854 2.971 ( -0.369 1.055 0.000) 1.118 3.059 ( -2.753 6.574 0.000) 7.127 3.464 ( 0.395 3.151 0.000) 3.176 3.510 ( 1.295 3.078 0.000) 3.339 3.608 ( 2.484 19.236 0.000) 19.395 3.677 ( 3.963 2.758 0.000) 4.828 3.908 ( -2.720 2.621 0.000) 3.777 4.545 ( 0.494 -9.119 0.000) 9.132 5.072 ( 2.769 10.784 0.000) 11.134 5.174 ( 3.028 6.298 0.000) 6.988 7.160 ( -4.498 -42.243 0.000) 42.481 8.430 ( 21.372 -28.171 0.000) 35.361 8.593 ( 11.697 -27.780 0.000) 30.142 9.207 ( -31.500 -7.550 0.000) 32.393 10.033 ( -15.777 -33.566 0.000) 37.089 10.795 ( -4.440 -41.236 0.000) 41.474 12.430 ( -6.802 -10.619 0.000) 12.610 12.928 ( -1.527 -24.571 0.000) 24.618 13.518 ( 1.496 8.762 0.000) 8.889 15.825 ( 1.713 11.672 0.000) 11.797 16.702 ( 2.356 12.529 0.000) 12.749 17.545 ( -0.308 7.771 0.000) 7.777 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 9.413 9.413 0.000) 13.312 2.809 ( 13.294 13.294 0.000) 18.800 3.009 ( 1.309 1.309 0.000) 1.851 3.181 ( 4.434 4.434 0.000) 6.270 3.498 ( 1.687 1.687 0.000) 2.386 3.527 ( 3.498 3.498 0.000) 4.946 3.618 ( 3.190 3.190 0.000) 4.511 3.769 ( 12.040 12.040 0.000) 17.027 3.986 ( -1.091 -1.091 0.000) 1.543 4.434 ( -5.020 -5.020 0.000) 7.099 5.159 ( 7.668 7.668 0.000) 10.844 5.204 ( 6.503 6.503 0.000) 9.196 6.704 ( -23.017 -23.017 0.000) 32.552 7.931 ( -5.978 -5.978 0.000) 8.455 8.112 ( -2.099 -2.099 0.000) 2.968 9.617 ( -13.637 -13.637 0.000) 19.286 9.907 ( -24.833 -24.833 0.000) 35.119 10.264 ( -30.626 -30.626 0.000) 43.312 12.497 ( -11.897 -11.897 0.000) 16.825 12.567 ( -15.405 -15.405 0.000) 21.786 13.589 ( 4.618 4.618 0.000) 6.530 15.929 ( 6.766 6.766 0.000) 9.569 16.803 ( 7.002 7.002 0.000) 9.902 17.627 ( 1.905 1.905 0.000) 2.693 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 4.231 7.370 0.000) 8.499 3.004 ( -1.441 1.870 0.000) 2.361 3.042 ( 8.779 10.999 0.000) 14.072 3.206 ( -1.969 7.029 0.000) 7.300 3.527 ( 1.056 3.318 0.000) 3.482 3.578 ( 1.102 5.255 0.000) 5.370 3.721 ( 5.532 1.706 0.000) 5.789 3.937 ( -3.078 -0.145 0.000) 3.081 3.944 ( 4.583 13.836 0.000) 14.576 4.368 ( -1.431 -8.064 0.000) 8.190 5.264 ( 2.710 7.938 0.000) 8.388 5.300 ( 2.600 5.673 0.000) 6.241 6.383 ( -8.466 -32.955 0.000) 34.025 7.965 ( 6.254 -14.641 0.000) 15.920 8.154 ( 3.358 -15.899 0.000) 16.249 9.194 ( -20.167 2.259 0.000) 20.293 9.536 ( -10.651 -16.188 0.000) 19.378 9.952 ( -4.261 -40.776 0.000) 40.998 12.220 ( -8.744 -9.478 0.000) 12.895 12.434 ( -2.731 -23.062 0.000) 23.223 13.648 ( 1.414 4.463 0.000) 4.682 16.023 ( 2.407 7.744 0.000) 8.110 16.894 ( 2.184 6.723 0.000) 7.069 17.646 ( 0.278 2.830 0.000) 2.844 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 2.226 2.226 0.000) 3.149 3.024 ( -0.145 -0.145 0.000) 0.204 3.214 ( 5.317 5.317 0.000) 7.520 3.299 ( 1.786 1.786 0.000) 2.525 3.592 ( 2.406 2.406 0.000) 3.402 3.708 ( 4.837 4.837 0.000) 6.840 3.753 ( 2.491 2.491 0.000) 3.523 3.899 ( -3.220 -3.220 0.000) 4.554 4.146 ( 5.570 5.570 0.000) 7.877 4.243 ( -3.647 -3.647 0.000) 5.157 5.376 ( 2.923 2.923 0.000) 4.133 5.383 ( 2.294 2.294 0.000) 3.244 5.908 ( -12.803 -12.803 0.000) 18.106 7.852 ( 0.742 0.742 0.000) 1.049 7.947 ( -4.978 -4.978 0.000) 7.040 9.211 ( -5.618 -5.618 0.000) 7.945 9.304 ( -14.428 -14.428 0.000) 20.404 9.348 ( -3.767 -3.767 0.000) 5.328 12.080 ( -6.987 -6.987 0.000) 9.881 12.080 ( -6.972 -6.972 0.000) 9.860 13.705 ( 1.343 1.343 0.000) 1.900 16.129 ( 2.692 2.692 0.000) 3.808 16.981 ( 2.078 2.078 0.000) 2.938 17.677 ( 0.596 0.596 0.000) 0.843 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( -0.000 0.000 15.105) 15.105 0.304 ( 0.000 0.000 15.105) 15.105 0.607 ( -0.000 0.000 30.206) 30.206 1.723 ( -0.000 0.000 -2.620) 2.620 1.723 ( -0.000 0.000 -2.620) 2.620 2.967 ( 0.000 0.000 -0.284) 0.284 2.967 ( 0.000 0.000 -0.284) 0.284 3.200 ( -0.000 -0.000 -0.417) 0.417 3.200 ( -0.000 0.000 -0.417) 0.417 3.674 ( -0.000 0.000 -12.807) 12.807 4.800 ( 0.000 0.000 8.201) 8.201 5.863 ( -0.000 0.000 -0.575) 0.575 8.629 ( 0.000 0.000 0.092) 0.092 8.629 ( 0.000 0.000 0.092) 0.092 9.101 ( 0.000 0.000 -0.056) 0.056 9.101 ( 0.000 0.000 -0.056) 0.056 9.654 ( 0.000 0.000 0.202) 0.202 13.305 ( 0.000 0.000 -0.112) 0.112 14.283 ( -0.000 -0.000 -0.190) 0.190 14.283 ( 0.000 0.000 -0.190) 0.190 14.389 ( 0.000 0.000 0.232) 0.232 14.389 ( -0.000 -0.000 0.232) 0.232 15.599 ( -0.000 0.000 5.851) 5.851 16.510 ( -0.000 0.000 -0.825) 0.825 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 7.284 0.000 18.241) 19.641 0.693 ( 26.677 0.000 5.971) 27.337 0.980 ( 36.957 0.000 6.702) 37.560 1.766 ( 4.046 0.000 -2.252) 4.630 1.897 ( 15.971 0.000 0.022) 15.971 2.989 ( 2.094 0.000 -0.218) 2.105 3.101 ( 5.673 0.000 -5.769) 8.091 3.193 ( -0.665 0.000 -0.486) 0.824 3.270 ( 7.118 0.000 -1.327) 7.240 3.719 ( 4.369 0.000 -9.801) 10.730 4.142 ( -20.250 0.000 23.972) 31.380 5.730 ( -11.895 0.000 0.423) 11.902 8.758 ( 12.605 0.000 0.103) 12.606 9.232 ( 12.825 0.000 -0.061) 12.825 9.274 ( 14.239 0.000 1.367) 14.304 9.638 ( -0.275 0.000 0.284) 0.396 10.689 ( 85.041 0.000 -72.007) 111.431 13.277 ( -2.852 0.000 -0.084) 2.853 13.766 ( -33.390 0.000 37.119) 49.928 14.242 ( -4.028 0.000 -0.141) 4.030 14.364 ( -2.498 0.000 0.182) 2.505 14.384 ( 7.334 0.000 4.297) 8.500 16.075 ( 17.148 0.000 -35.776) 39.673 16.450 ( -4.175 0.000 -2.727) 4.987 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 15.037 0.000 9.141) 17.597 1.210 ( 23.751 0.000 2.455) 23.877 1.729 ( 35.023 0.000 -1.888) 35.074 1.869 ( 5.771 0.000 -1.417) 5.942 2.303 ( 23.095 0.000 4.329) 23.497 3.044 ( 3.071 0.000 0.096) 3.072 3.177 ( -0.637 0.000 -0.783) 1.010 3.178 ( 3.431 0.000 -4.797) 5.897 3.407 ( 4.664 0.000 2.002) 5.075 3.793 ( 1.066 0.000 -1.415) 1.771 4.034 ( 7.471 0.000 1.847) 7.696 5.437 ( -15.931 0.000 1.845) 16.038 9.118 ( 22.562 0.000 0.126) 22.563 9.371 ( -7.213 0.000 3.918) 8.209 9.601 ( 23.349 0.000 -0.063) 23.349 9.844 ( 21.074 0.000 0.688) 21.086 11.723 ( 30.318 0.000 -35.186) 46.446 13.107 ( -18.485 0.000 20.112) 27.317 13.318 ( -7.309 0.000 9.316) 11.841 14.121 ( -8.100 0.000 -0.012) 8.100 14.290 ( -4.860 0.000 0.050) 4.861 14.572 ( 10.721 0.000 6.578) 12.579 16.105 ( -8.981 0.000 -11.352) 14.475 16.414 ( -1.139 0.000 -18.758) 18.793 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 19.186 0.000 4.091) 19.617 1.630 ( 17.971 0.000 0.925) 17.995 1.983 ( 5.270 0.000 -0.566) 5.300 2.321 ( 22.685 0.000 -6.272) 23.536 2.769 ( 21.554 0.000 7.866) 22.945 3.082 ( -0.057 0.000 0.540) 0.543 3.193 ( 2.778 0.000 -1.142) 3.004 3.250 ( 3.052 0.000 -2.374) 3.867 3.470 ( 3.966 0.000 2.721) 4.810 3.815 ( 2.326 0.000 -4.414) 4.990 4.299 ( 16.051 0.000 -2.659) 16.270 5.136 ( -13.036 0.000 2.827) 13.340 9.115 ( -17.013 0.000 4.162) 17.514 9.632 ( 27.790 0.000 0.138) 27.790 10.144 ( 30.059 0.000 -0.041) 30.059 10.289 ( 21.221 0.000 1.339) 21.263 12.140 ( 12.974 0.000 -12.476) 17.999 12.726 ( -16.494 0.000 14.564) 22.003 13.287 ( 2.085 0.000 -2.810) 3.499 13.917 ( -12.219 0.000 0.158) 12.220 14.171 ( -6.877 0.000 -0.131) 6.878 14.795 ( 11.080 0.000 8.063) 13.703 15.860 ( -14.218 0.000 -2.230) 14.392 16.343 ( -5.771 0.000 -16.141) 17.142 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 20.128 0.000 2.763) 20.317 1.933 ( 12.273 0.000 0.063) 12.273 2.075 ( 3.803 0.000 0.078) 3.804 2.620 ( 7.745 0.000 -7.329) 10.663 3.056 ( -1.930 0.000 0.305) 1.954 3.080 ( 8.012 0.000 7.664) 11.088 3.270 ( 4.170 0.000 -0.753) 4.238 3.272 ( -0.230 0.000 -0.517) 0.566 3.626 ( 9.273 0.000 -0.465) 9.285 3.920 ( 9.421 0.000 -5.472) 10.895 4.619 ( 14.967 0.000 -2.324) 15.146 4.952 ( -4.668 0.000 2.599) 5.342 8.723 ( -21.092 0.000 1.832) 21.171 10.195 ( 27.236 0.000 0.138) 27.236 10.667 ( 16.183 0.000 0.797) 16.203 10.780 ( 32.525 0.000 0.005) 32.525 12.236 ( -4.005 0.000 2.948) 4.973 12.511 ( -3.569 0.000 0.900) 3.681 13.390 ( 7.775 0.000 -4.922) 9.203 13.630 ( -16.258 0.000 0.334) 16.261 14.019 ( -8.045 0.000 -0.330) 8.052 15.001 ( 9.134 0.000 9.039) 12.850 15.557 ( -15.487 0.000 -0.184) 15.488 16.204 ( -7.536 0.000 -10.468) 12.899 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 17.946 0.000 3.335) 18.253 2.122 ( 5.289 0.000 -0.403) 5.304 2.140 ( 4.131 0.000 0.429) 4.154 2.691 ( 0.741 0.000 -6.709) 6.750 3.017 ( -1.810 0.000 0.228) 1.824 3.096 ( -4.389 0.000 3.753) 5.774 3.282 ( 0.883 0.000 -1.335) 1.600 3.345 ( 3.098 0.000 -0.500) 3.138 3.744 ( 2.798 0.000 -0.031) 2.798 4.177 ( 13.428 0.000 -5.196) 14.398 4.875 ( 10.062 0.000 -1.810) 10.224 4.943 ( 2.741 0.000 1.971) 3.376 8.317 ( -17.873 0.000 -2.421) 18.036 10.685 ( 20.547 0.000 0.140) 20.548 10.936 ( 10.487 0.000 0.266) 10.490 11.422 ( 30.669 0.000 0.034) 30.669 12.093 ( -7.362 0.000 2.595) 7.806 12.499 ( 0.250 0.000 0.879) 0.914 13.269 ( -19.434 0.000 0.501) 19.440 13.570 ( 9.237 0.000 -4.265) 10.174 13.861 ( -7.250 0.000 -0.511) 7.268 15.149 ( 5.399 0.000 9.114) 10.593 15.262 ( -13.162 0.000 -0.105) 13.162 16.063 ( -5.935 0.000 -6.003) 8.441 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 0.723 0.000 0.471) 0.863 2.199 ( 8.645 0.000 5.125) 10.050 2.228 ( 2.411 0.000 -0.518) 2.466 2.690 ( -0.312 0.000 -6.256) 6.264 2.990 ( -0.750 0.000 0.237) 0.787 2.995 ( -3.872 0.000 0.773) 3.949 3.289 ( -0.053 0.000 -2.261) 2.261 3.388 ( 1.125 0.000 -0.383) 1.188 3.770 ( 0.379 0.000 0.539) 0.659 4.376 ( 5.412 0.000 -5.660) 7.831 5.004 ( 2.336 0.000 1.561) 2.810 5.014 ( 3.354 0.000 -1.279) 3.590 8.056 ( -7.071 0.000 -5.659) 9.057 10.980 ( 7.854 0.000 0.153) 7.856 11.082 ( 3.817 0.000 0.158) 3.820 11.955 ( 19.200 0.000 -0.072) 19.200 11.985 ( -2.941 0.000 0.590) 3.000 12.501 ( 0.016 0.000 2.446) 2.446 12.891 ( -15.204 0.000 0.723) 15.221 13.718 ( 4.411 0.000 -3.103) 5.393 13.751 ( -3.120 0.000 -0.630) 3.183 15.061 ( -5.672 0.000 -0.768) 5.724 15.221 ( 1.635 0.000 8.618) 8.772 15.980 ( -2.150 0.000 -3.186) 3.844 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 6.140 6.140 15.493) 17.760 0.630 ( 11.653 11.653 6.329) 17.654 1.441 ( 30.261 30.261 1.219) 42.813 1.862 ( 6.627 6.627 -2.936) 9.821 1.998 ( 11.815 11.815 2.789) 16.941 3.024 ( 2.792 2.792 -0.392) 3.968 3.062 ( -1.841 -1.841 -4.582) 5.270 3.269 ( 4.193 4.193 -0.870) 5.994 3.354 ( 7.432 7.432 -0.187) 10.512 3.740 ( 2.500 2.500 -8.573) 9.274 4.043 ( -5.693 -5.693 15.685) 17.631 5.633 ( -9.250 -9.250 0.939) 13.115 8.626 ( -0.242 -0.242 0.468) 0.580 9.006 ( -4.825 -4.825 0.686) 6.858 9.600 ( -2.911 -2.911 0.683) 4.173 9.734 ( 26.120 26.120 1.436) 36.967 11.360 ( 41.244 41.244 -53.247) 78.977 13.242 ( -3.520 -3.520 -0.905) 5.059 13.533 ( -19.215 -19.215 38.849) 47.410 14.119 ( -8.156 -8.156 0.124) 11.534 14.230 ( -7.756 -7.756 0.208) 10.971 14.538 ( 10.796 10.796 5.315) 16.166 16.235 ( 1.432 1.432 -20.091) 20.192 16.479 ( 7.088 7.088 -19.612) 22.025 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 14.626 6.412 7.416) 17.607 1.055 ( 24.790 -6.163 3.084) 25.730 1.981 ( 7.792 11.446 -2.055) 13.998 2.038 ( 25.575 20.508 -2.885) 32.908 2.353 ( 21.603 5.670 5.768) 23.068 3.030 ( -0.710 -3.354 -3.442) 4.858 3.104 ( 4.367 2.041 -1.044) 4.932 3.318 ( 1.055 4.201 2.372) 4.938 3.495 ( 4.993 10.165 0.212) 11.327 3.812 ( 3.350 1.607 -4.169) 5.585 4.036 ( 6.930 0.495 1.501) 7.108 5.388 ( -14.088 -4.915 2.075) 15.064 8.829 ( 18.243 -19.780 0.251) 26.909 9.042 ( 6.596 -21.863 2.032) 22.927 9.499 ( -6.013 -3.673 1.049) 7.124 10.270 ( 25.799 24.694 2.087) 35.773 11.997 ( 22.954 21.137 -26.194) 40.740 13.073 ( -15.863 -2.958 15.414) 22.315 13.230 ( -5.938 -8.401 9.464) 13.979 13.937 ( -10.326 -14.187 0.640) 17.559 14.086 ( -7.123 -14.939 0.154) 16.551 14.776 ( 12.500 15.496 6.788) 21.035 16.097 ( -11.111 -3.746 -3.885) 12.353 16.612 ( 3.001 16.521 -24.625) 29.806 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 18.717 5.313 3.525) 19.774 1.527 ( 21.184 -6.417 1.033) 22.159 2.106 ( 5.745 11.425 -0.600) 12.802 2.494 ( 17.800 12.909 -5.636) 22.699 2.793 ( 19.768 2.674 7.581) 21.340 3.027 ( 0.627 -3.924 -2.767) 4.842 3.199 ( 4.964 3.078 -0.689) 5.882 3.324 ( -0.299 2.827 2.992) 4.127 3.565 ( 3.466 9.563 -0.406) 10.179 3.871 ( 3.741 5.504 -4.913) 8.272 4.291 ( 15.978 -0.594 -2.272) 16.150 5.110 ( -12.468 -2.546 2.875) 13.047 9.056 ( -9.946 -8.431 4.059) 13.655 9.295 ( 26.101 -27.960 0.211) 38.250 9.523 ( 12.944 -31.002 -0.124) 33.596 10.742 ( 20.988 16.852 1.669) 26.968 12.319 ( 9.367 14.594 -7.132) 18.750 12.767 ( -12.528 3.531 9.415) 16.064 13.192 ( 1.200 -8.864 -2.938) 9.415 13.697 ( -13.566 -18.158 1.037) 22.690 13.933 ( -8.097 -18.156 0.109) 19.880 15.029 ( 12.347 18.908 7.886) 23.920 15.841 ( -13.933 -2.761 -0.891) 14.232 16.598 ( -3.652 20.908 -16.556) 26.919 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 19.768 4.480 2.458) 20.417 1.887 ( 14.577 -2.876 -0.073) 14.858 2.210 ( 4.516 12.512 0.303) 13.306 2.731 ( 6.164 8.661 -6.099) 12.256 3.005 ( 1.259 -2.958 -0.187) 3.221 3.112 ( 6.478 1.657 4.465) 8.041 3.295 ( 4.046 3.850 0.070) 5.586 3.311 ( -0.538 2.426 1.703) 3.013 3.665 ( 5.689 3.549 -1.806) 6.944 4.006 ( 10.447 8.435 -5.036) 14.341 4.612 ( 15.075 -0.525 -1.977) 15.213 4.929 ( -4.856 -2.221 2.616) 5.946 8.727 ( -19.679 0.188 1.838) 19.765 9.844 ( 27.376 -30.921 0.022) 41.298 9.896 ( 20.981 -46.082 0.514) 50.636 11.116 ( 16.488 3.565 0.754) 16.885 12.379 ( -2.232 13.645 3.662) 14.303 12.604 ( -3.758 5.054 -0.088) 6.299 13.243 ( 1.471 -14.223 -5.474) 15.310 13.395 ( -16.060 -19.748 1.219) 25.483 13.784 ( -5.408 -15.999 -0.066) 16.889 15.258 ( 10.116 21.248 8.779) 25.117 15.554 ( -14.206 -0.523 -0.069) 14.216 16.495 ( -6.038 23.832 -10.399) 26.694 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 17.713 4.028 2.867) 18.390 2.113 ( 8.085 -0.351 -0.840) 8.136 2.286 ( 2.964 13.816 0.746) 14.150 2.793 ( 1.262 8.365 -5.582) 10.136 2.993 ( -1.550 -1.419 -1.880) 2.820 3.131 ( -3.843 2.612 3.846) 6.033 3.307 ( 0.583 2.673 -0.126) 2.739 3.369 ( 2.787 2.639 0.084) 3.839 3.751 ( 2.563 0.677 -0.955) 2.818 4.255 ( 12.305 7.424 -4.742) 15.133 4.870 ( 10.199 -0.309 -1.524) 10.317 4.914 ( 2.472 -2.782 1.961) 4.207 8.341 ( -17.240 2.093 -2.195) 17.505 10.293 ( 17.214 -46.595 0.458) 49.676 10.351 ( 22.003 -30.033 0.166) 37.231 11.409 ( 12.527 -15.209 0.534) 19.711 12.327 ( -1.026 19.677 2.067) 19.812 12.571 ( -0.199 1.895 0.483) 1.966 13.027 ( -18.105 -19.262 0.768) 26.446 13.201 ( -7.725 -31.009 -3.038) 32.101 13.769 ( 3.496 -5.787 -1.188) 6.864 15.291 ( -11.337 2.960 -0.335) 11.721 15.424 ( 6.231 22.796 9.227) 25.370 16.379 ( -4.975 25.754 -6.454) 27.012 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 3.041 0.825 -1.142) 3.352 2.238 ( 8.612 4.323 3.849) 10.376 2.324 ( 0.515 14.044 1.092) 14.096 2.802 ( -0.203 9.254 -5.662) 10.851 2.973 ( 0.338 -0.821 -1.111) 1.423 3.030 ( -4.675 2.890 1.350) 5.660 3.313 ( -0.003 2.399 -0.903) 2.564 3.407 ( 1.000 2.149 0.017) 2.370 3.778 ( 0.471 0.682 -0.329) 0.891 4.438 ( 4.978 5.925 -5.083) 9.259 4.973 ( 2.144 -3.071 1.728) 4.125 5.010 ( 3.552 -0.155 -1.231) 3.762 8.089 ( -6.860 2.865 -5.244) 9.098 10.541 ( 6.657 -41.458 0.026) 41.989 10.675 ( 8.935 -27.350 0.376) 28.775 11.596 ( 5.222 -32.048 0.997) 32.486 12.384 ( 6.968 21.054 0.452) 22.182 12.586 ( 1.149 4.530 1.760) 4.994 12.677 ( -15.229 -13.622 0.804) 20.449 13.037 ( -6.071 -46.533 -2.269) 46.982 13.849 ( 2.823 -3.262 -1.376) 4.528 15.125 ( -4.558 6.282 -0.741) 7.797 15.506 ( 2.003 23.723 9.021) 25.459 16.309 ( -1.842 26.707 -4.289) 27.112 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 13.090 13.090 4.536) 19.059 1.126 ( 13.050 13.050 2.748) 18.659 2.221 ( 10.809 10.809 -3.200) 15.617 2.396 ( 14.564 14.564 -0.830) 20.613 2.592 ( 17.483 17.483 4.753) 25.178 2.972 ( -1.657 -1.657 -4.315) 4.910 3.181 ( 4.744 4.744 -0.674) 6.743 3.355 ( 0.460 0.460 5.320) 5.360 3.759 ( 12.098 12.098 0.094) 17.109 3.841 ( 2.428 2.428 -7.026) 7.820 4.085 ( 5.600 5.600 -0.654) 7.946 5.242 ( -9.439 -9.439 2.619) 13.603 8.589 ( -2.041 -2.041 0.742) 2.981 8.706 ( -10.099 -10.099 1.765) 14.390 9.390 ( -7.927 -7.927 1.415) 11.299 10.678 ( 15.098 15.098 3.384) 21.618 12.394 ( 16.558 16.558 -10.932) 25.843 12.963 ( -11.455 -11.455 -2.504) 16.392 13.067 ( -2.382 -2.382 13.878) 14.281 13.623 ( -16.689 -16.689 0.675) 23.611 13.811 ( -12.021 -12.021 0.743) 17.016 15.110 ( 17.040 17.040 7.302) 25.181 15.959 ( -9.180 -9.180 -1.079) 13.027 16.897 ( 9.829 9.829 -20.808) 25.024 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 17.205 11.164 2.555) 20.668 1.488 ( 20.544 3.874 1.460) 20.957 2.393 ( 7.078 15.937 -1.224) 17.481 2.693 ( 13.882 5.935 -0.771) 15.117 2.869 ( 5.913 1.848 1.556) 6.387 3.018 ( 8.569 6.077 -2.473) 10.793 3.283 ( 5.308 4.567 -0.835) 7.052 3.358 ( 0.220 1.208 4.448) 4.615 3.793 ( -1.825 10.697 -3.813) 11.502 4.030 ( 9.954 10.259 -3.490) 14.714 4.298 ( 14.952 2.303 -1.620) 15.215 5.033 ( -10.436 -5.176 2.981) 12.025 8.644 ( 3.666 -26.958 2.230) 27.297 8.735 ( 14.768 -23.456 0.383) 27.721 9.167 ( -13.948 -9.123 1.248) 16.713 10.882 ( 5.946 -1.707 3.223) 6.975 12.617 ( 2.087 9.559 -1.246) 9.863 12.703 ( -9.432 -10.675 0.584) 14.257 13.097 ( 2.401 3.990 -1.440) 4.874 13.277 ( -16.877 -22.654 1.410) 28.284 13.602 ( -8.373 -13.943 0.840) 16.285 15.441 ( 15.558 20.837 7.731) 27.129 15.753 ( -10.777 -5.412 -0.157) 12.060 17.001 ( 1.123 16.646 -14.318) 21.986 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 18.785 9.545 1.922) 21.158 1.879 ( 17.182 2.919 0.115) 17.428 2.524 ( 6.016 17.376 0.598) 18.398 2.859 ( 2.875 2.365 -3.135) 4.867 2.973 ( 5.644 0.464 -0.769) 5.715 3.177 ( 4.918 5.430 0.663) 7.356 3.358 ( 0.995 2.775 2.151) 3.650 3.399 ( 4.395 4.925 0.279) 6.607 3.763 ( -0.539 6.208 -3.728) 7.261 4.234 ( 10.906 13.408 -3.598) 17.654 4.614 ( 15.130 1.234 -1.145) 15.224 4.865 ( -5.279 -4.014 2.649) 7.141 8.694 ( -9.625 -6.801 2.335) 12.014 8.967 ( 6.058 -42.010 -0.364) 42.446 9.137 ( 22.930 -35.555 0.253) 42.308 10.942 ( 0.301 -17.076 1.717) 17.165 12.397 ( -13.213 -26.831 -2.039) 29.978 12.659 ( -8.048 3.124 2.486) 8.984 12.955 ( -8.125 -11.622 0.591) 14.193 13.094 ( -7.850 -0.805 -0.957) 7.949 13.534 ( 2.380 -9.732 -0.780) 10.049 15.544 ( -9.461 0.084 -0.201) 9.464 15.722 ( 12.002 23.127 8.264) 27.336 16.973 ( -3.089 21.236 -9.433) 23.442 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 17.241 8.463 1.890) 19.299 2.152 ( 9.915 4.720 -0.926) 11.020 2.632 ( 4.598 19.072 1.225) 19.657 2.907 ( 2.480 0.869 -2.773) 3.820 3.015 ( -1.275 4.684 -2.411) 5.420 3.209 ( -1.445 5.738 0.741) 5.963 3.371 ( 0.326 3.247 1.885) 3.769 3.461 ( 1.785 5.882 -0.140) 6.148 3.775 ( 1.258 2.045 -2.814) 3.699 4.453 ( 10.006 11.706 -3.467) 15.785 4.833 ( 1.754 -5.094 1.902) 5.714 4.875 ( 10.229 1.122 -0.783) 10.320 8.374 ( -16.171 -0.219 -1.655) 16.257 9.284 ( 19.848 -51.294 0.711) 55.004 9.622 ( 23.640 -39.631 0.156) 46.146 10.888 ( -5.931 -32.524 0.791) 33.070 12.141 ( -12.300 -41.652 -1.598) 43.460 12.381 ( -14.751 -22.324 1.091) 26.780 12.861 ( -9.571 -0.671 -0.388) 9.603 12.930 ( -1.228 13.262 2.020) 13.471 13.622 ( 4.540 -9.576 -1.513) 10.705 15.386 ( -6.026 6.653 -0.504) 8.991 15.918 ( 7.319 24.253 8.453) 26.707 16.903 ( -3.381 23.824 -6.442) 24.910 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 2.998 5.503 -1.938) 6.560 2.369 ( 9.227 8.396 2.622) 12.748 2.696 ( 1.459 21.201 1.199) 21.284 2.951 ( 1.415 -0.298 -2.971) 3.304 2.956 ( -3.043 4.178 -1.055) 5.275 3.161 ( -1.949 10.483 -0.874) 10.698 3.371 ( -0.148 3.013 1.273) 3.274 3.483 ( 0.579 5.263 -0.074) 5.295 3.795 ( 0.518 1.004 -2.126) 2.408 4.601 ( 4.031 9.881 -3.581) 11.257 4.883 ( 1.952 -5.790 1.661) 6.332 5.017 ( 3.635 1.119 -0.655) 3.859 8.135 ( -6.547 -0.255 -3.997) 7.675 9.645 ( 12.624 -44.639 0.130) 46.390 10.004 ( 11.671 -37.266 0.385) 39.053 10.730 ( -7.288 -50.490 1.139) 51.026 11.930 ( -6.948 -55.038 -1.423) 55.493 12.167 ( -5.619 -25.292 0.832) 25.922 12.694 ( -4.793 -0.308 0.958) 4.897 12.937 ( 0.399 21.132 0.843) 21.152 13.686 ( 1.644 -12.364 -1.420) 12.554 15.306 ( -1.942 11.410 -0.738) 11.597 16.015 ( 2.390 24.701 8.400) 26.199 16.853 ( -1.356 24.937 -4.951) 25.460 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 15.223 15.223 1.908) 21.613 1.684 ( 14.632 14.632 1.232) 20.729 2.699 ( 12.629 12.629 -2.881) 18.091 2.798 ( 6.638 6.638 2.897) 9.825 2.866 ( -0.072 -0.072 -1.846) 1.849 3.194 ( 8.079 8.079 -2.106) 11.618 3.372 ( 4.404 4.404 -0.629) 6.259 3.387 ( 1.830 1.830 3.900) 4.681 3.912 ( 1.127 1.127 -6.567) 6.758 4.277 ( 13.147 13.147 0.165) 18.593 4.424 ( 10.541 10.541 -2.251) 15.076 4.906 ( -7.098 -7.098 2.969) 10.468 8.205 ( -14.478 -14.478 1.441) 20.526 8.443 ( -5.175 -5.175 0.289) 7.324 8.953 ( -13.591 -13.591 1.522) 19.280 10.759 ( -8.666 -8.666 3.176) 12.661 12.247 ( -24.168 -24.168 -2.384) 34.261 12.769 ( -25.813 -25.813 0.749) 36.513 12.914 ( 11.507 11.507 2.412) 16.451 13.236 ( 4.723 4.723 -2.320) 7.070 13.355 ( -10.319 -10.319 0.935) 14.623 15.643 ( -4.818 -4.818 -0.207) 6.817 15.837 ( 17.830 17.830 7.728) 26.373 17.236 ( 6.975 6.975 -10.789) 14.619 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 17.197 13.350 1.560) 21.826 2.016 ( 16.810 10.558 0.404) 19.855 2.855 ( 5.665 13.638 1.408) 14.835 2.870 ( 1.488 0.658 -3.111) 3.511 3.014 ( 10.569 4.373 -0.203) 11.439 3.299 ( 2.856 5.581 -1.982) 6.575 3.421 ( 1.564 3.452 2.968) 4.814 3.472 ( 4.969 2.511 -0.486) 5.588 3.889 ( -2.345 5.158 -5.248) 7.723 4.515 ( 10.493 13.910 -1.394) 17.480 4.682 ( 13.044 5.462 -0.852) 14.167 4.775 ( -4.610 -4.361 2.576) 6.849 8.088 ( 2.126 -34.823 0.779) 34.896 8.511 ( 10.135 -22.756 -0.212) 24.912 8.631 ( -15.910 -11.215 1.335) 19.511 10.563 ( -11.362 -18.344 1.803) 21.653 11.757 ( -24.327 -33.503 -1.527) 41.432 12.234 ( -26.082 -31.049 0.676) 40.556 13.055 ( -8.335 1.445 -1.045) 8.524 13.137 ( 2.917 7.935 2.988) 8.967 13.346 ( 2.270 -9.595 -1.458) 9.967 15.571 ( -2.156 2.812 -0.452) 3.572 16.148 ( 12.986 18.777 7.516) 24.035 17.305 ( 0.691 11.726 -7.767) 14.082 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 14.554 11.327 0.304) 18.445 2.310 ( 12.792 10.736 0.287) 16.703 2.908 ( 1.996 0.442 -3.099) 3.712 2.957 ( 3.875 10.209 2.593) 11.224 3.164 ( 3.965 12.307 -0.199) 12.931 3.338 ( 1.484 5.939 -1.989) 6.436 3.440 ( 0.218 3.728 2.647) 4.577 3.554 ( 2.976 2.718 -1.084) 4.173 3.844 ( -1.784 4.580 -3.963) 6.314 4.680 ( 3.920 3.141 -0.781) 5.084 4.739 ( 4.227 3.172 0.774) 5.341 4.931 ( 9.785 4.658 -0.246) 10.840 8.105 ( -8.699 -37.247 -0.922) 38.261 8.479 ( 11.804 -17.950 0.825) 21.500 8.858 ( 20.753 -34.296 0.116) 40.086 10.248 ( -21.337 -28.005 0.535) 35.211 11.275 ( -23.365 -41.756 -0.653) 47.853 11.785 ( -17.064 -34.536 0.834) 38.531 12.802 ( -12.361 -5.234 -0.077) 13.423 13.242 ( 4.228 13.443 1.603) 14.183 13.367 ( 0.134 -15.600 -1.297) 15.654 15.553 ( 0.053 9.592 -0.762) 9.623 16.355 ( 7.573 18.805 7.336) 21.560 17.292 ( -1.428 14.674 -5.780) 15.836 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 3.428 10.746 -1.925) 11.443 2.568 ( 9.173 11.238 1.250) 14.560 2.937 ( 0.749 -0.035 -2.848) 2.945 2.985 ( -0.991 5.024 2.889) 5.879 3.193 ( 0.116 21.125 0.835) 21.141 3.370 ( 1.366 8.552 -2.465) 9.005 3.433 ( -0.652 3.272 2.105) 3.945 3.592 ( 0.937 4.806 -0.800) 4.962 3.821 ( -0.503 1.878 -3.299) 3.829 4.726 ( 1.547 -6.625 0.612) 6.831 4.838 ( 3.102 10.258 -1.040) 10.767 5.067 ( 3.488 4.001 -0.140) 5.310 7.912 ( -6.158 -26.760 -1.696) 27.512 8.916 ( 24.763 -24.687 -0.060) 34.966 9.248 ( 13.890 -36.494 0.130) 39.048 9.729 ( -26.439 -44.253 0.022) 51.549 10.871 ( -13.671 -48.307 0.008) 50.204 11.571 ( -4.804 -34.105 1.042) 34.457 12.616 ( -5.172 -7.234 0.272) 8.896 13.298 ( 1.378 14.507 1.146) 14.617 13.364 ( -0.210 -19.366 -1.401) 19.418 15.560 ( 0.328 13.201 -0.897) 13.236 16.455 ( 2.441 18.664 7.180) 20.145 17.266 ( -0.781 15.995 -4.791) 16.715 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 15.454 15.454 1.480) 21.905 2.278 ( 14.421 14.421 0.250) 20.396 2.894 ( 2.003 2.003 -3.366) 4.399 3.017 ( 4.654 4.654 3.318) 7.371 3.208 ( 12.177 12.177 -3.892) 17.655 3.381 ( 2.750 2.750 -2.527) 4.637 3.481 ( 2.000 2.000 3.272) 4.325 3.530 ( 3.879 3.879 1.394) 5.659 3.946 ( 0.608 0.608 -5.239) 5.310 4.652 ( -5.085 -5.085 1.786) 7.410 4.775 ( 11.224 11.224 0.018) 15.873 4.864 ( 9.782 9.782 -0.794) 13.857 7.550 ( -18.407 -18.407 0.196) 26.033 8.228 ( -4.574 -4.574 -0.049) 6.469 8.363 ( -14.369 -14.369 0.966) 20.343 10.237 ( -15.243 -15.243 1.717) 21.626 11.102 ( -31.258 -31.258 -0.594) 44.209 11.576 ( -32.702 -32.702 0.216) 46.248 12.949 ( -10.470 -10.470 0.191) 14.808 13.110 ( -9.438 -9.438 -2.395) 13.561 13.349 ( 7.875 7.875 2.547) 11.424 15.652 ( 4.908 4.908 -0.806) 6.987 16.467 ( 12.866 12.866 6.787) 19.420 17.459 ( 4.255 4.255 -6.122) 8.584 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 11.845 13.570 -0.151) 18.013 2.556 ( 14.026 13.096 1.055) 19.218 2.937 ( 1.755 2.331 -2.849) 4.078 3.093 ( 2.340 5.851 2.803) 6.897 3.422 ( 4.587 6.208 -2.650) 8.162 3.441 ( 7.572 7.755 -2.787) 11.191 3.509 ( 1.114 2.351 2.430) 3.560 3.614 ( 3.944 5.995 2.063) 7.467 3.927 ( -2.170 2.900 -4.220) 5.561 4.569 ( -2.540 -6.756 1.345) 7.341 4.962 ( 7.392 11.387 -0.427) 13.582 5.056 ( 8.311 7.314 -0.258) 11.074 7.301 ( -8.661 -36.230 -0.076) 37.251 8.180 ( 0.054 -16.013 0.132) 16.013 8.313 ( 11.615 -18.868 -0.063) 22.156 9.845 ( -26.467 -12.322 1.090) 29.215 10.508 ( -27.583 -34.067 0.298) 43.835 11.026 ( -19.346 -40.124 0.456) 44.547 12.664 ( -15.234 -7.906 -0.300) 17.166 12.976 ( -4.534 -21.613 -1.343) 22.124 13.474 ( 4.490 8.745 1.770) 9.988 15.750 ( 4.338 9.464 -1.078) 10.466 16.667 ( 7.194 12.334 6.220) 15.575 17.502 ( 0.594 6.772 -4.927) 8.395 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 3.732 12.909 -1.505) 13.521 2.810 ( 9.099 12.559 0.819) 15.530 2.954 ( 0.189 1.762 -1.548) 2.353 3.090 ( -2.204 6.375 3.040) 7.398 3.472 ( 2.075 3.668 -0.752) 4.281 3.502 ( -0.655 2.946 0.778) 3.117 3.608 ( 4.819 15.884 -0.281) 16.601 3.673 ( 2.037 5.617 -0.215) 5.979 3.872 ( -2.589 2.689 -3.506) 5.121 4.553 ( 0.331 -9.281 0.836) 9.324 5.067 ( 2.767 11.079 -0.539) 11.432 5.174 ( 3.064 6.258 -0.036) 6.968 7.160 ( -4.438 -41.705 0.050) 41.940 8.419 ( 20.734 -29.120 -1.049) 35.763 8.590 ( 11.510 -28.022 -0.307) 30.296 9.209 ( -31.541 -6.729 0.190) 32.252 10.046 ( -15.368 -33.032 1.214) 36.452 10.808 ( -4.193 -41.145 1.253) 41.377 12.427 ( -6.760 -10.813 -0.226) 12.754 12.915 ( -1.534 -24.409 -1.258) 24.490 13.533 ( 1.405 8.851 1.432) 9.076 15.813 ( 1.681 11.496 -1.207) 11.680 16.761 ( 2.272 11.943 5.903) 13.514 17.503 ( -0.151 8.004 -4.313) 9.094 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 9.533 9.533 -0.033) 13.482 2.824 ( 13.324 13.324 1.415) 18.896 2.986 ( 2.019 2.019 -2.086) 3.536 3.206 ( 4.514 4.514 2.485) 6.850 3.499 ( 3.448 3.448 -1.080) 4.994 3.538 ( 1.420 1.420 2.089) 2.897 3.566 ( 5.233 5.233 -4.276) 8.547 3.802 ( 10.050 10.050 2.471) 14.426 3.948 ( -0.757 -0.757 -3.757) 3.907 4.444 ( -5.298 -5.298 0.919) 7.548 5.157 ( 7.629 7.629 -0.201) 10.791 5.202 ( 6.587 6.587 -0.249) 9.319 6.708 ( -22.766 -22.766 0.328) 32.198 7.919 ( -6.865 -6.865 -1.121) 9.773 8.109 ( -2.291 -2.291 -0.326) 3.256 9.640 ( -13.404 -13.404 2.210) 19.085 9.918 ( -24.391 -24.391 1.110) 34.512 10.266 ( -30.374 -30.374 0.159) 42.956 12.493 ( -11.989 -11.989 -0.419) 16.960 12.556 ( -15.219 -15.219 -1.079) 21.550 13.606 ( 4.553 4.553 1.637) 6.645 15.915 ( 6.644 6.644 -1.363) 9.494 16.856 ( 6.663 6.663 5.354) 10.838 17.586 ( 2.175 2.175 -4.227) 5.228 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( 3.717 8.347 -0.383) 9.145 2.999 ( -0.296 2.387 -0.342) 2.429 3.057 ( 8.309 11.405 1.353) 14.175 3.237 ( -1.436 7.270 2.964) 7.981 3.544 ( 1.271 3.607 0.949) 3.940 3.561 ( 0.526 4.415 -0.984) 4.554 3.700 ( 6.308 1.699 -2.066) 6.852 3.903 ( -3.054 0.069 -3.315) 4.508 3.953 ( 4.063 13.318 0.791) 13.947 4.372 ( -1.622 -8.286 0.430) 8.454 5.262 ( 2.732 7.976 -0.234) 8.434 5.298 ( 2.601 5.627 -0.150) 6.201 6.391 ( -8.305 -32.693 0.785) 33.741 7.933 ( 5.340 -15.793 -3.016) 16.942 8.145 ( 3.065 -16.198 -0.857) 16.507 9.213 ( -20.103 3.011 1.833) 20.410 9.558 ( -10.230 -15.816 2.067) 18.950 9.968 ( -3.753 -40.488 1.532) 40.691 12.215 ( -8.686 -9.552 -0.482) 12.920 12.425 ( -2.745 -22.851 -0.878) 23.032 13.664 ( 1.388 4.499 1.554) 4.958 16.007 ( 2.363 7.601 -1.529) 8.106 16.942 ( 2.065 6.324 4.887) 8.254 17.608 ( 0.372 3.009 -3.849) 4.900 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 2.504 2.504 1.073) 3.699 3.032 ( 0.464 0.464 0.764) 1.007 3.237 ( 5.616 5.616 2.216) 8.246 3.334 ( 1.880 1.880 3.497) 4.393 3.601 ( 2.040 2.040 0.915) 3.026 3.685 ( 4.740 4.740 -2.283) 7.081 3.732 ( 2.685 2.685 -2.051) 4.315 3.868 ( -3.250 -3.250 -3.092) 5.540 4.147 ( 5.354 5.354 0.115) 7.572 4.244 ( -3.778 -3.778 0.066) 5.343 5.374 ( 2.936 2.936 -0.225) 4.158 5.381 ( 2.272 2.272 -0.188) 3.219 5.919 ( -12.725 -12.725 1.110) 18.031 7.795 ( -0.345 -0.345 -5.360) 5.383 7.933 ( -5.149 -5.149 -1.348) 7.406 9.242 ( -5.503 -5.503 2.955) 8.325 9.323 ( -12.558 -12.558 2.053) 17.878 9.383 ( -4.665 -4.665 2.947) 7.225 12.074 ( -6.996 -6.996 -0.586) 9.910 12.074 ( -6.877 -6.877 -0.529) 9.741 13.722 ( 1.351 1.351 1.595) 2.489 16.111 ( 2.639 2.639 -1.727) 4.112 17.023 ( 1.937 1.937 4.333) 5.126 17.642 ( 0.661 0.661 -3.582) 3.702 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.000 -0.000 9.970) 9.970 0.549 ( -0.000 -0.000 9.970) 9.970 1.098 ( -0.000 0.000 20.181) 20.181 1.662 ( 0.000 0.000 -3.270) 3.270 1.662 ( 0.000 0.000 -3.270) 3.270 2.961 ( 0.000 0.000 -0.301) 0.301 2.961 ( 0.000 0.000 -0.301) 0.301 3.192 ( 0.000 0.000 -0.389) 0.389 3.192 ( -0.000 0.000 -0.389) 0.389 3.415 ( 0.000 0.000 -12.398) 12.398 4.949 ( -0.000 0.000 6.398) 6.398 5.850 ( -0.000 0.000 -0.704) 0.704 8.631 ( 0.000 0.000 0.093) 0.093 8.631 ( 0.000 0.000 0.093) 0.093 9.100 ( 0.000 0.000 -0.057) 0.057 9.100 ( 0.000 0.000 -0.057) 0.057 9.658 ( 0.000 0.000 0.202) 0.202 13.303 ( 0.000 0.000 -0.112) 0.112 14.279 ( 0.000 0.000 -0.175) 0.175 14.279 ( -0.000 0.000 -0.175) 0.175 14.394 ( 0.000 0.000 0.216) 0.216 14.394 ( 0.000 0.000 0.216) 0.216 15.727 ( 0.000 0.000 6.470) 6.470 16.487 ( 0.000 0.000 -1.467) 1.467 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 21.396 0.000 5.999) 22.221 0.858 ( 9.929 0.000 13.219) 16.533 1.098 ( 16.690 0.000 3.591) 17.072 1.714 ( 4.852 0.000 -2.787) 5.595 1.918 ( 21.013 0.000 2.341) 21.143 2.984 ( 2.247 0.000 -0.239) 2.259 3.058 ( 5.058 0.000 0.718) 5.109 3.183 ( -0.823 0.000 -0.458) 0.942 3.224 ( 5.599 0.000 -3.942) 6.848 3.511 ( 9.100 0.000 -9.758) 13.343 4.489 ( -27.423 0.000 12.037) 29.949 5.735 ( -10.542 0.000 0.105) 10.543 8.760 ( 12.627 0.000 0.105) 12.628 9.231 ( 12.817 0.000 -0.062) 12.817 9.303 ( 17.468 0.000 1.419) 17.525 9.645 ( -0.479 0.000 0.338) 0.587 9.842 ( 82.836 0.000 -23.536) 86.115 13.269 ( -3.065 0.000 -0.491) 3.104 14.135 ( -16.600 0.000 6.953) 17.997 14.239 ( -3.935 0.000 -0.132) 3.937 14.368 ( -2.592 0.000 0.174) 2.598 14.522 ( 11.875 0.000 8.136) 14.395 15.640 ( -4.267 0.000 -11.345) 12.121 16.421 ( -6.168 0.000 -1.159) 6.276 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 8.205 0.000 8.178) 11.584 1.264 ( 21.472 0.000 2.731) 21.645 1.680 ( 30.783 0.000 -2.906) 30.920 1.837 ( 6.826 0.000 -1.713) 7.038 2.405 ( 26.194 0.000 5.590) 26.783 3.046 ( 3.737 0.000 0.126) 3.739 3.119 ( 3.226 0.000 -1.556) 3.582 3.161 ( -1.258 0.000 -0.811) 1.497 3.392 ( 7.920 0.000 -2.569) 8.327 3.722 ( 8.550 0.000 -4.605) 9.711 4.115 ( -7.867 0.000 4.971) 9.306 5.472 ( -14.530 0.000 1.523) 14.610 9.120 ( 22.583 0.000 0.127) 22.584 9.452 ( -6.428 0.000 3.781) 7.458 9.599 ( 23.357 0.000 -0.064) 23.357 9.860 ( 22.795 0.000 0.877) 22.812 11.201 ( 50.590 0.000 -18.895) 54.003 13.194 ( -4.237 0.000 -0.558) 4.274 13.636 ( -29.839 0.000 13.846) 32.895 14.120 ( -7.939 0.000 -0.011) 7.939 14.291 ( -5.028 0.000 0.050) 5.028 14.777 ( 12.377 0.000 15.216) 19.614 15.666 ( 5.462 0.000 -27.624) 28.159 16.253 ( -10.235 0.000 -2.449) 10.524 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 16.617 0.000 4.162) 17.130 1.650 ( 16.750 0.000 1.020) 16.781 1.970 ( 6.135 0.000 -0.660) 6.170 2.215 ( 21.064 0.000 -4.376) 21.514 2.913 ( 22.501 0.000 6.487) 23.417 3.097 ( -0.425 0.000 1.022) 1.107 3.165 ( 3.275 0.000 -1.626) 3.656 3.210 ( 5.031 0.000 -1.697) 5.309 3.498 ( 3.427 0.000 -0.132) 3.430 3.739 ( -1.755 0.000 -2.726) 3.242 4.244 ( 15.406 0.000 -2.580) 15.621 5.190 ( -12.672 0.000 2.373) 12.892 9.201 ( -17.822 0.000 4.045) 18.276 9.635 ( 27.794 0.000 0.140) 27.795 10.143 ( 30.098 0.000 -0.042) 30.098 10.318 ( 20.943 0.000 1.392) 20.990 11.957 ( 26.804 0.000 -6.575) 27.599 12.964 ( -24.221 0.000 10.211) 26.285 13.218 ( -3.406 0.000 -4.357) 5.531 13.920 ( -12.030 0.000 0.162) 12.031 14.168 ( -7.084 0.000 -0.135) 7.085 15.017 ( 11.578 0.000 15.140) 19.060 15.734 ( -1.827 0.000 -14.008) 14.127 16.044 ( -8.712 0.000 -10.263) 13.462 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 19.893 0.000 3.033) 20.123 1.934 ( 11.564 0.000 0.069) 11.565 2.076 ( 4.364 0.000 0.073) 4.364 2.500 ( 7.784 0.000 -4.792) 9.140 3.063 ( -2.147 0.000 0.362) 2.177 3.201 ( 4.318 0.000 4.383) 6.153 3.253 ( 4.569 0.000 -0.812) 4.641 3.260 ( -0.369 0.000 -0.660) 0.756 3.619 ( 8.883 0.000 -0.131) 8.884 3.814 ( 10.043 0.000 -4.639) 11.063 4.569 ( 15.525 0.000 -2.466) 15.720 5.001 ( -5.362 0.000 2.147) 5.776 8.760 ( -24.928 0.000 1.767) 24.990 10.198 ( 27.234 0.000 0.139) 27.234 10.683 ( 15.440 0.000 0.717) 15.456 10.780 ( 32.576 0.000 0.004) 32.576 12.307 ( 6.125 0.000 3.888) 7.255 12.531 ( -13.839 0.000 1.089) 13.882 13.279 ( 7.740 0.000 -5.742) 9.637 13.637 ( -16.076 0.000 0.347) 16.080 14.012 ( -8.254 0.000 -0.343) 8.261 15.232 ( 9.329 0.000 14.605) 17.330 15.551 ( -13.908 0.000 -0.514) 13.917 15.944 ( -2.770 0.000 -15.746) 15.988 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 19.257 0.000 3.517) 19.576 2.116 ( 6.320 0.000 -0.228) 6.324 2.147 ( 3.001 0.000 0.255) 3.012 2.577 ( 1.265 0.000 -4.587) 4.758 3.022 ( -1.830 0.000 0.245) 1.847 3.139 ( -7.499 0.000 0.878) 7.550 3.248 ( -0.716 0.000 -1.984) 2.109 3.334 ( 3.291 0.000 -0.518) 3.332 3.756 ( 3.841 0.000 1.187) 4.021 4.074 ( 12.994 0.000 -4.729) 13.828 4.836 ( 10.565 0.000 -1.922) 10.739 4.977 ( 2.135 0.000 1.420) 2.564 8.267 ( -22.219 0.000 -2.426) 22.351 10.688 ( 20.557 0.000 0.141) 20.557 10.941 ( 10.217 0.000 0.210) 10.219 11.423 ( 30.659 0.000 0.032) 30.659 12.153 ( -10.907 0.000 3.153) 11.353 12.516 ( 2.864 0.000 0.719) 2.953 13.279 ( -19.250 0.000 0.523) 19.258 13.481 ( 10.840 0.000 -4.333) 11.673 13.850 ( -7.418 0.000 -0.533) 7.437 15.252 ( -13.009 0.000 -0.113) 13.009 15.382 ( 3.724 0.000 13.861) 14.353 15.900 ( -1.429 0.000 -10.988) 11.080 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 0.880 0.000 0.770) 1.170 2.215 ( 2.209 0.000 -0.817) 2.355 2.310 ( 10.894 0.000 5.578) 12.239 2.585 ( -0.094 0.000 -4.092) 4.093 2.978 ( -6.498 0.000 -1.987) 6.795 2.995 ( -0.735 0.000 0.248) 0.776 3.235 ( -0.454 0.000 -2.956) 2.991 3.380 ( 1.186 0.000 -0.393) 1.249 3.791 ( 0.448 0.000 1.432) 1.500 4.265 ( 5.156 0.000 -5.091) 7.246 4.981 ( 3.720 0.000 -1.540) 4.026 5.030 ( 1.883 0.000 0.768) 2.034 7.941 ( -8.869 0.000 -5.449) 10.409 10.983 ( 7.865 0.000 0.154) 7.867 11.086 ( 3.885 0.000 0.218) 3.891 11.954 ( 18.969 0.000 -0.075) 18.969 11.998 ( -4.122 0.000 0.605) 4.166 12.551 ( 0.784 0.000 2.317) 2.446 12.907 ( -14.910 0.000 0.749) 14.929 13.656 ( 5.258 0.000 -2.860) 5.985 13.737 ( -3.190 0.000 -0.654) 3.256 15.044 ( -6.068 0.000 -0.793) 6.119 15.422 ( 0.542 0.000 11.450) 11.463 15.889 ( 0.002 0.000 -6.285) 6.285 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 8.990 8.990 6.393) 14.231 0.901 ( -0.043 -0.043 11.746) 11.746 1.448 ( 26.266 26.266 -0.749) 37.153 1.795 ( 6.376 6.376 -3.585) 9.704 2.077 ( 15.288 15.288 4.894) 22.168 3.015 ( 2.694 2.694 -0.400) 3.830 3.016 ( -2.805 -2.805 -0.447) 3.991 3.242 ( 6.689 6.689 -1.536) 9.583 3.350 ( 7.608 7.608 -0.154) 10.761 3.542 ( 4.548 4.548 -10.304) 12.147 4.307 ( -13.787 -13.787 10.281) 22.043 5.649 ( -8.243 -8.243 0.640) 11.675 8.638 ( 0.112 0.112 0.604) 0.625 9.019 ( -4.249 -4.249 0.496) 6.030 9.615 ( -2.466 -2.466 0.754) 3.569 9.764 ( 27.264 27.264 1.542) 38.588 10.637 ( 55.351 55.351 -23.570) 81.749 13.222 ( -4.289 -4.289 -0.944) 6.139 14.012 ( -15.891 -15.891 13.055) 25.990 14.121 ( -7.896 -7.896 0.074) 11.167 14.235 ( -7.663 -7.663 0.279) 10.841 14.722 ( 13.374 13.374 13.518) 23.247 15.699 ( 6.501 6.501 -24.733) 26.387 16.368 ( -4.873 -4.873 -1.551) 7.064 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 9.593 3.710 6.688) 12.269 1.121 ( 21.719 -5.309 3.166) 22.581 1.937 ( 8.468 9.725 -2.363) 13.110 1.982 ( 24.335 20.598 -2.477) 31.978 2.473 ( 22.589 6.894 5.888) 24.341 2.979 ( -0.712 -5.394 -1.708) 5.702 3.088 ( 4.352 2.978 -0.631) 5.311 3.348 ( 2.714 8.747 1.336) 9.256 3.472 ( 4.989 9.161 -2.948) 10.840 3.714 ( 9.040 -0.616 -4.858) 10.281 4.091 ( -4.096 -1.947 3.406) 5.672 5.428 ( -12.961 -4.485 1.731) 13.823 8.837 ( 17.893 -18.902 0.520) 26.033 9.079 ( 8.834 -22.879 1.559) 24.575 9.523 ( -6.390 -3.116 1.240) 7.217 10.314 ( 25.924 26.166 2.116) 36.894 11.609 ( 39.096 31.625 -14.155) 52.240 13.115 ( -6.025 -7.562 -1.305) 9.756 13.542 ( -26.835 -9.302 13.381) 31.396 13.951 ( -9.879 -14.126 0.804) 17.256 14.090 ( -7.232 -14.229 0.192) 15.962 14.987 ( 12.882 15.716 15.824) 25.755 15.853 ( 5.491 12.401 -23.982) 27.551 16.256 ( -4.883 2.466 -7.732) 9.471 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 16.671 4.367 3.629) 17.611 1.549 ( 19.654 -5.904 1.118) 20.552 2.091 ( 7.129 11.026 -0.869) 13.158 2.410 ( 16.699 15.041 -3.093) 22.685 2.923 ( 19.985 1.063 5.567) 20.773 2.980 ( 0.725 -6.164 -1.872) 6.483 3.186 ( 5.345 3.200 -0.609) 6.260 3.372 ( -0.177 7.430 1.766) 7.639 3.544 ( 2.685 5.566 -1.866) 6.455 3.783 ( 1.686 5.001 -3.416) 6.286 4.244 ( 15.480 0.171 -2.189) 15.635 5.165 ( -12.201 -2.472 2.405) 12.679 9.143 ( -10.080 -8.761 4.372) 14.053 9.298 ( 25.411 -27.372 0.016) 37.349 9.519 ( 13.498 -31.663 -0.271) 34.421 10.777 ( 20.082 18.270 1.667) 27.200 12.212 ( 21.369 20.710 -3.886) 30.011 12.927 ( -16.801 -4.634 6.929) 18.755 13.126 ( -7.832 -7.473 -3.711) 11.443 13.717 ( -13.435 -17.481 0.872) 22.065 13.936 ( -8.096 -17.244 0.159) 19.051 15.244 ( 12.617 18.377 14.387) 26.531 15.804 ( -9.640 0.713 -3.883) 10.418 16.230 ( 1.203 19.545 -19.164) 27.400 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 19.585 3.972 2.732) 20.169 1.885 ( 13.605 -2.898 -0.102) 13.911 2.217 ( 5.292 12.882 0.355) 13.931 2.633 ( 6.094 10.782 -3.792) 12.953 2.981 ( -0.436 -5.080 -1.453) 5.302 3.188 ( 4.919 -0.396 2.583) 5.570 3.301 ( 5.029 3.650 0.667) 6.249 3.343 ( -2.203 5.204 1.240) 5.785 3.627 ( 6.245 1.062 -1.721) 6.564 3.910 ( 11.042 9.473 -4.179) 15.137 4.570 ( 15.564 0.239 -2.039) 15.699 4.978 ( -5.559 -2.220 2.139) 6.356 8.765 ( -23.421 0.263 1.797) 23.491 9.844 ( 27.432 -30.972 0.018) 41.374 9.906 ( 21.309 -46.249 0.493) 50.925 11.132 ( 15.762 4.764 0.779) 16.484 12.462 ( 2.631 12.524 4.230) 13.478 12.610 ( -9.762 5.408 0.919) 11.198 13.122 ( 3.092 -14.223 -6.492) 15.937 13.414 ( -16.552 -19.233 0.747) 25.386 13.783 ( -6.080 -15.759 -0.053) 16.891 15.477 ( 8.746 18.873 12.524) 24.280 15.558 ( -12.026 1.263 1.496) 12.185 16.236 ( -0.965 24.461 -15.688) 29.075 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 18.581 3.313 3.118) 19.130 2.096 ( 7.517 -0.807 -0.893) 7.612 2.303 ( 3.275 14.306 0.899) 14.703 2.700 ( 1.601 10.218 -3.770) 11.009 2.960 ( -1.413 -3.907 -1.473) 4.408 3.165 ( -6.087 1.567 -0.101) 6.286 3.308 ( -0.912 5.057 0.167) 5.141 3.370 ( 2.577 3.262 0.015) 4.156 3.742 ( 3.807 -1.205 0.200) 3.998 4.162 ( 12.026 8.403 -4.270) 15.280 4.838 ( 10.619 0.303 -1.585) 10.741 4.949 ( 1.867 -2.809 1.410) 3.656 8.295 ( -21.337 2.541 -2.206) 21.601 10.302 ( 16.859 -46.353 0.439) 49.325 10.355 ( 22.208 -30.033 0.157) 37.352 11.421 ( 12.821 -14.386 0.583) 19.279 12.373 ( -4.096 18.652 2.445) 19.252 12.582 ( 1.532 0.681 0.481) 1.744 13.045 ( -17.182 -19.349 1.060) 25.899 13.132 ( -6.213 -28.030 -3.658) 28.943 13.745 ( 2.609 -6.513 -1.098) 7.102 15.284 ( -11.772 2.847 -0.356) 12.117 15.655 ( 5.962 22.344 14.275) 27.177 16.205 ( -1.572 25.395 -11.619) 27.971 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 2.284 -0.350 -1.284) 2.643 2.314 ( 7.157 8.522 2.572) 11.422 2.359 ( 4.232 9.107 3.145) 10.524 2.716 ( 0.104 10.998 -3.084) 11.423 2.941 ( 0.019 -3.265 -1.846) 3.751 3.018 ( -6.415 3.081 -2.130) 7.428 3.296 ( -0.329 4.941 -0.704) 5.002 3.407 ( 0.990 2.623 -0.040) 2.804 3.781 ( 0.588 -0.998 0.588) 1.299 4.339 ( 4.791 7.120 -4.510) 9.695 4.984 ( 3.736 0.348 -1.259) 3.957 4.999 ( 1.877 -3.065 0.806) 3.683 7.981 ( -8.563 3.693 -5.070) 10.615 10.543 ( 6.359 -41.511 0.094) 41.996 10.682 ( 9.058 -27.142 0.309) 28.615 11.617 ( 5.539 -31.182 0.963) 31.685 12.394 ( 6.223 21.638 0.498) 22.520 12.622 ( 2.002 2.762 1.718) 3.819 12.694 ( -15.346 -13.720 0.859) 20.603 12.990 ( -5.914 -45.446 -2.253) 45.885 13.821 ( 2.928 -3.284 -1.338) 4.599 15.109 ( -4.844 6.326 -0.763) 8.004 15.726 ( 1.491 24.160 13.263) 27.601 16.186 ( -0.367 25.063 -8.687) 26.528 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 10.661 10.661 4.194) 15.649 1.188 ( 11.953 11.953 3.279) 17.219 2.149 ( 10.908 10.908 -3.744) 15.874 2.390 ( 18.343 18.343 0.111) 25.941 2.685 ( 13.761 13.761 4.346) 19.940 2.904 ( -2.029 -2.029 -2.559) 3.845 3.167 ( 4.608 4.608 -0.643) 6.548 3.447 ( 1.926 1.926 4.312) 5.100 3.684 ( 2.140 2.140 -8.535) 9.056 3.761 ( 12.192 12.192 0.118) 17.242 4.077 ( 2.399 2.399 -0.099) 3.393 5.292 ( -8.917 -8.917 2.197) 12.800 8.608 ( -2.044 -2.044 1.124) 3.102 8.738 ( -9.862 -9.862 1.342) 14.012 9.420 ( -7.700 -7.700 1.499) 10.992 10.747 ( 15.914 15.914 3.231) 22.736 12.224 ( 27.143 27.143 -6.413) 38.918 12.911 ( -12.068 -12.068 -2.503) 17.250 13.295 ( -13.489 -13.489 9.028) 21.105 13.635 ( -16.488 -16.488 0.532) 23.324 13.827 ( -11.637 -11.637 0.832) 16.478 15.318 ( 16.672 16.672 14.425) 27.641 15.915 ( -5.251 -5.251 -4.454) 8.659 16.448 ( 13.568 13.568 -22.665) 29.696 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 16.096 10.322 2.751) 19.318 1.521 ( 18.940 4.124 1.696) 19.458 2.359 ( 9.752 14.385 -2.070) 17.502 2.691 ( 10.739 10.840 0.413) 15.264 2.879 ( 2.235 -2.599 -0.364) 3.447 2.996 ( 13.269 5.877 0.165) 14.514 3.266 ( 5.122 4.484 -0.797) 6.854 3.446 ( -1.198 1.439 4.559) 4.928 3.685 ( -0.659 5.972 -6.830) 9.097 3.977 ( 8.494 14.229 -1.718) 16.660 4.266 ( 15.360 2.572 -1.452) 15.642 5.089 ( -10.427 -5.136 2.452) 11.879 8.689 ( 4.634 -28.537 2.033) 28.982 8.745 ( 14.138 -23.198 0.625) 27.174 9.193 ( -15.055 -8.132 1.230) 17.155 10.949 ( 4.852 -0.571 3.165) 5.821 12.583 ( -2.999 1.417 -1.842) 3.794 12.722 ( 3.963 -2.182 1.119) 4.660 13.070 ( -8.131 2.025 -1.195) 8.465 13.302 ( -15.951 -22.455 1.075) 27.564 13.619 ( -8.792 -13.650 0.870) 16.259 15.639 ( 13.874 18.507 11.732) 25.935 15.754 ( -8.432 -3.114 0.741) 9.019 16.665 ( 7.146 20.108 -18.843) 28.468 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 18.640 9.079 2.283) 20.859 1.881 ( 15.785 3.272 0.107) 16.121 2.534 ( 7.631 17.335 0.427) 18.945 2.804 ( 2.410 2.469 -2.412) 4.210 2.950 ( 3.209 4.336 -1.010) 5.488 3.198 ( 5.317 1.393 1.011) 5.589 3.370 ( 4.644 3.323 -0.299) 5.719 3.430 ( 0.001 3.477 2.139) 4.082 3.678 ( 0.774 4.059 -4.512) 6.118 4.169 ( 10.865 15.341 -2.698) 18.992 4.591 ( 15.500 2.170 -1.068) 15.688 4.914 ( -5.989 -4.086 2.080) 7.543 8.743 ( -15.077 -4.650 2.383) 15.956 8.961 ( 9.070 -44.484 -0.138) 45.400 9.140 ( 22.721 -35.394 -0.038) 42.060 10.978 ( -1.229 -16.609 1.740) 16.745 12.356 ( -12.631 -27.286 -1.964) 30.132 12.718 ( -12.176 -2.756 3.372) 12.932 12.957 ( -3.289 -3.093 -0.676) 4.566 13.074 ( -7.007 -1.575 -0.864) 7.234 13.520 ( 0.261 -10.949 -0.590) 10.968 15.540 ( -9.625 -0.059 -0.209) 9.628 15.931 ( 12.140 22.028 12.638) 28.148 16.741 ( 1.019 23.079 -13.771) 26.895 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 12.898 5.932 0.911) 14.226 2.140 ( 13.620 6.502 0.465) 15.100 2.661 ( 4.863 19.862 1.569) 20.509 2.848 ( 2.234 0.308 -2.967) 3.727 2.974 ( -0.423 8.567 -1.584) 8.723 3.209 ( -3.402 3.073 -0.740) 4.644 3.406 ( -0.331 4.254 1.552) 4.540 3.456 ( 1.826 4.702 -0.418) 5.061 3.723 ( 2.695 -0.138 -2.189) 3.475 4.388 ( 9.962 13.433 -2.844) 16.964 4.856 ( 9.788 1.113 -0.532) 9.865 4.869 ( 1.782 -4.377 1.068) 4.845 8.339 ( -19.411 0.318 -1.669) 19.485 9.300 ( 19.592 -50.865 0.731) 54.513 9.625 ( 23.847 -39.673 0.122) 46.289 10.905 ( -6.191 -32.755 0.827) 33.345 12.108 ( -11.986 -41.381 -1.542) 43.110 12.405 ( -15.217 -22.802 1.134) 27.436 12.858 ( -8.373 -0.595 -0.019) 8.394 12.967 ( -1.857 14.391 1.597) 14.598 13.590 ( 4.538 -9.736 -1.528) 10.850 15.375 ( -6.377 6.432 -0.516) 9.072 16.128 ( 7.325 22.879 12.761) 27.202 16.734 ( -1.067 24.591 -10.785) 26.874 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 2.543 5.297 -1.760) 6.134 2.429 ( 9.989 6.609 3.214) 12.401 2.723 ( 1.214 21.901 1.457) 21.983 2.883 ( 0.994 -1.505 -3.565) 3.996 2.950 ( -1.629 9.972 0.492) 10.116 3.120 ( -3.432 7.448 -3.319) 8.847 3.395 ( -0.396 4.460 1.066) 4.602 3.482 ( 0.675 4.584 -0.112) 4.635 3.758 ( 0.780 -1.020 -1.432) 1.923 4.535 ( 3.983 11.834 -2.884) 12.815 4.908 ( 1.743 -5.942 0.842) 6.250 5.003 ( 3.728 1.790 -0.651) 4.186 8.052 ( -7.852 1.479 -3.894) 8.888 9.648 ( 11.920 -44.533 0.125) 46.101 10.012 ( 11.857 -37.408 0.352) 39.244 10.754 ( -6.672 -51.175 1.099) 51.620 11.902 ( -6.854 -53.766 -1.330) 54.218 12.184 ( -5.790 -25.134 0.836) 25.806 12.714 ( -4.235 -1.003 0.938) 4.453 12.954 ( -0.131 21.522 0.847) 21.539 13.656 ( 1.716 -12.453 -1.435) 12.652 15.290 ( -2.064 11.346 -0.754) 11.557 16.223 ( 2.255 23.409 12.704) 26.730 16.716 ( -0.513 25.011 -9.309) 26.692 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 14.792 14.792 2.171) 21.031 1.712 ( 13.949 13.949 1.482) 19.782 2.636 ( 12.796 12.796 -3.190) 18.376 2.790 ( 0.461 0.461 -2.533) 2.615 2.915 ( 5.913 5.913 6.046) 10.318 3.144 ( 7.187 7.187 -3.463) 10.738 3.360 ( 4.734 4.734 -0.557) 6.717 3.468 ( 1.117 1.117 4.389) 4.665 3.761 ( 1.751 1.751 -8.316) 8.677 4.281 ( 13.119 13.119 0.172) 18.554 4.384 ( 10.907 10.907 -1.667) 15.514 4.961 ( -7.351 -7.351 2.334) 10.654 8.233 ( -14.989 -14.989 1.177) 21.230 8.453 ( -5.485 -5.485 0.674) 7.787 8.984 ( -13.771 -13.771 1.418) 19.527 10.825 ( -9.711 -9.711 3.179) 14.096 12.198 ( -23.444 -23.444 -2.323) 33.236 12.784 ( -25.934 -25.934 0.654) 36.682 12.970 ( 11.184 11.184 3.110) 16.120 13.182 ( 4.503 4.503 -3.077) 7.073 13.375 ( -10.588 -10.588 0.933) 15.002 15.639 ( -4.884 -4.884 -0.213) 6.911 16.032 ( 17.247 17.247 11.738) 27.069 16.978 ( 10.809 10.809 -14.707) 21.212 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 16.957 13.132 1.984) 21.539 2.025 ( 15.664 10.720 0.403) 18.985 2.803 ( 1.340 -0.076 -3.249) 3.515 2.867 ( 10.072 14.992 -0.526) 18.069 3.046 ( 6.496 3.156 3.962) 8.237 3.250 ( 3.451 3.658 -3.491) 6.122 3.448 ( 3.733 4.669 -0.264) 5.984 3.495 ( 1.445 3.077 2.939) 4.493 3.769 ( -0.451 4.209 -6.462) 7.725 4.491 ( 9.634 15.903 -0.946) 18.618 4.671 ( 14.495 5.860 -0.409) 15.640 4.818 ( -5.886 -5.238 1.739) 8.069 8.102 ( 1.089 -35.574 0.582) 35.595 8.515 ( 10.230 -22.993 0.552) 25.172 8.653 ( -16.763 -10.784 0.760) 19.947 10.601 ( -12.889 -18.448 1.807) 22.577 11.725 ( -23.397 -32.568 -1.501) 40.129 12.248 ( -26.033 -31.601 0.663) 40.948 13.040 ( -9.113 1.183 -0.563) 9.207 13.196 ( 3.413 7.598 2.989) 8.849 13.312 ( 2.248 -8.998 -1.970) 9.482 15.562 ( -2.522 2.460 -0.460) 3.553 16.334 ( 12.649 17.682 10.969) 24.351 17.114 ( 3.430 13.840 -11.216) 18.142 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 10.014 10.694 -0.365) 14.656 2.328 ( 15.905 11.349 1.367) 19.587 2.843 ( 2.257 0.574 -3.182) 3.944 3.022 ( 4.992 12.953 3.866) 14.410 3.163 ( 4.674 10.377 0.184) 11.382 3.288 ( 0.451 4.500 -3.341) 5.623 3.488 ( 0.094 4.345 2.163) 4.854 3.532 ( 2.384 3.097 -1.007) 4.036 3.759 ( -0.369 3.551 -4.214) 5.523 4.668 ( 7.057 12.124 -0.476) 14.037 4.752 ( 0.348 -4.448 0.503) 4.490 4.926 ( 10.002 4.942 -0.254) 11.159 8.086 ( -9.924 -35.297 -0.939) 36.678 8.497 ( 10.997 -19.231 0.885) 22.171 8.860 ( 20.804 -34.382 0.052) 40.186 10.259 ( -22.368 -28.070 0.521) 35.896 11.261 ( -22.514 -40.651 -0.631) 46.474 11.803 ( -16.782 -34.813 0.866) 38.656 12.801 ( -11.833 -5.394 -0.059) 13.004 13.277 ( 3.270 11.051 1.834) 11.670 13.338 ( 0.311 -13.167 -1.555) 13.262 15.537 ( -0.188 9.281 -0.775) 9.315 16.535 ( 7.363 17.282 10.691) 21.614 17.143 ( 0.122 15.853 -9.152) 18.306 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 2.855 11.040 -1.652) 11.522 2.597 ( 8.826 10.046 1.542) 13.461 2.877 ( 0.946 1.124 -2.908) 3.258 3.062 ( -0.710 6.248 4.974) 8.018 3.209 ( 0.436 20.955 0.761) 20.973 3.300 ( 1.070 8.981 -4.785) 10.232 3.475 ( -0.805 3.650 2.075) 4.275 3.573 ( 1.289 4.028 -1.141) 4.380 3.754 ( -0.156 0.967 -3.161) 3.309 4.744 ( 1.631 -3.711 1.294) 4.255 4.811 ( 2.820 8.600 -1.727) 9.214 5.064 ( 3.537 4.338 -0.131) 5.599 7.877 ( -6.619 -24.108 -1.687) 25.057 8.915 ( 23.952 -25.143 -0.052) 34.726 9.251 ( 13.876 -36.847 0.112) 39.373 9.729 ( -26.428 -45.503 -0.017) 52.621 10.872 ( -13.209 -46.883 0.058) 48.708 11.593 ( -4.689 -33.838 1.080) 34.179 12.622 ( -4.996 -7.862 0.271) 9.319 13.321 ( 1.195 9.581 0.898) 9.696 13.335 ( -0.350 -14.059 -1.166) 14.111 15.541 ( 0.268 12.935 -0.916) 12.970 16.632 ( 2.334 16.983 10.598) 20.155 17.139 ( -0.259 16.724 -8.230) 18.641 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 15.353 15.353 1.843) 21.790 2.283 ( 13.985 13.985 0.293) 19.780 2.823 ( 2.077 2.077 -3.445) 4.527 3.104 ( 3.883 3.883 5.671) 7.894 3.131 ( 11.223 11.223 -3.508) 16.255 3.321 ( 3.102 3.102 -4.036) 5.961 3.547 ( 1.888 1.888 3.449) 4.361 3.554 ( 5.392 5.392 0.953) 7.685 3.827 ( 1.491 1.491 -6.395) 6.734 4.691 ( -5.369 -5.369 1.988) 7.849 4.775 ( 11.107 11.107 0.019) 15.708 4.845 ( 10.105 10.105 -1.122) 14.334 7.554 ( -18.839 -18.839 0.157) 26.643 8.229 ( -4.701 -4.701 0.124) 6.649 8.381 ( -14.854 -14.854 0.824) 21.023 10.273 ( -15.405 -15.405 1.718) 21.853 11.090 ( -30.323 -30.323 -0.594) 42.888 11.581 ( -33.007 -33.007 0.211) 46.680 12.953 ( -10.881 -10.881 0.192) 15.389 13.066 ( -8.694 -8.694 -1.931) 12.446 13.397 ( 7.346 7.346 2.091) 10.597 15.636 ( 4.557 4.557 -0.817) 6.496 16.633 ( 12.008 12.008 9.671) 19.542 17.307 ( 5.934 5.934 -9.017) 12.318 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 9.760 13.622 -0.196) 16.759 2.581 ( 14.758 13.506 1.374) 20.052 2.878 ( 2.984 2.788 -2.811) 4.958 3.166 ( 1.756 4.881 4.593) 6.929 3.362 ( 8.708 5.827 -2.901) 10.872 3.384 ( 6.227 5.829 -3.345) 9.162 3.564 ( -0.160 2.333 2.932) 3.751 3.645 ( 3.247 9.334 1.150) 9.949 3.832 ( -0.948 2.942 -5.051) 5.922 4.597 ( -3.152 -7.120 1.343) 7.902 4.953 ( 7.086 12.117 -0.505) 14.046 5.051 ( 8.786 7.160 -0.235) 11.337 7.299 ( -8.663 -35.842 -0.078) 36.874 8.182 ( -1.079 -16.823 0.126) 16.858 8.312 ( 11.501 -19.093 -0.061) 22.289 9.867 ( -27.685 -11.150 1.062) 29.865 10.515 ( -26.636 -33.202 0.303) 42.567 11.036 ( -18.455 -40.634 0.491) 44.632 12.658 ( -15.272 -8.178 -0.306) 17.327 12.948 ( -4.269 -21.295 -1.272) 21.756 13.511 ( 4.030 8.654 1.716) 9.700 15.727 ( 4.123 9.128 -1.099) 10.076 16.819 ( 6.662 11.053 8.871) 15.660 17.377 ( 1.604 7.841 -7.591) 11.031 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 2.987 13.499 -1.256) 13.882 2.826 ( 8.040 12.506 0.722) 14.885 2.924 ( 1.275 3.311 -1.363) 3.801 3.162 ( -1.514 5.464 4.110) 7.003 3.431 ( 2.374 4.852 -2.544) 5.971 3.541 ( -0.662 3.260 2.273) 4.029 3.591 ( 7.566 8.881 -1.300) 11.739 3.674 ( -0.593 11.917 0.200) 11.933 3.794 ( -2.253 2.479 -4.027) 5.238 4.571 ( 0.021 -9.673 0.863) 9.712 5.055 ( 2.778 11.731 -0.569) 12.069 5.173 ( 3.131 6.183 -0.025) 6.931 7.161 ( -4.317 -40.626 0.048) 40.855 8.398 ( 19.462 -30.936 -1.046) 36.564 8.584 ( 11.153 -28.561 -0.305) 30.663 9.213 ( -31.583 -5.058 0.198) 31.986 10.071 ( -14.603 -32.043 1.175) 35.234 10.835 ( -3.703 -40.954 1.303) 41.142 12.423 ( -6.678 -11.206 -0.219) 13.047 12.888 ( -1.574 -24.091 -1.281) 24.176 13.563 ( 1.247 9.047 1.450) 9.246 15.787 ( 1.614 11.133 -1.237) 11.318 16.906 ( 2.087 10.451 8.509) 13.638 17.391 ( 0.184 8.796 -6.929) 11.199 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 9.820 9.820 -0.002) 13.887 2.855 ( 13.214 13.214 1.657) 18.761 2.945 ( 3.564 3.564 -2.023) 5.430 3.268 ( 4.393 4.393 3.662) 7.211 3.461 ( 3.968 3.968 -2.501) 6.143 3.489 ( 6.621 6.621 -3.296) 9.926 3.592 ( 0.565 0.565 3.037) 3.141 3.841 ( 8.715 8.715 1.422) 12.407 3.862 ( -0.114 -0.114 -4.719) 4.722 4.462 ( -5.816 -5.816 0.874) 8.271 5.153 ( 7.564 7.564 -0.174) 10.698 5.196 ( 6.764 6.764 -0.253) 9.569 6.715 ( -22.266 -22.266 0.320) 31.490 7.897 ( -8.566 -8.566 -1.026) 12.158 8.101 ( -2.739 -2.739 -0.420) 3.896 9.687 ( -12.934 -12.934 2.221) 18.425 9.942 ( -23.474 -23.474 1.149) 33.218 10.269 ( -29.911 -29.911 0.125) 42.300 12.484 ( -12.178 -12.178 -0.424) 17.228 12.534 ( -14.877 -14.877 -1.076) 21.067 13.640 ( 4.456 4.456 1.653) 6.515 15.886 ( 6.390 6.390 -1.397) 9.145 16.986 ( 5.838 5.838 7.595) 11.219 17.479 ( 2.869 2.869 -6.477) 7.643 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( 2.871 10.049 -0.284) 10.455 2.996 ( 1.672 3.484 0.036) 3.864 3.082 ( 7.405 12.379 1.124) 14.469 3.304 ( -0.459 8.110 3.611) 8.890 3.517 ( 1.870 4.573 -1.673) 5.216 3.591 ( -0.445 1.971 2.172) 2.966 3.654 ( 7.425 1.556 -2.363) 7.946 3.826 ( -3.108 0.290 -4.266) 5.286 3.967 ( 3.398 12.648 0.583) 13.110 4.381 ( -1.995 -8.742 0.419) 8.976 5.257 ( 2.756 8.074 -0.221) 8.534 5.295 ( 2.621 5.537 -0.131) 6.127 6.408 ( -7.967 -32.156 0.792) 33.138 7.871 ( 3.529 -18.011 -2.896) 18.580 8.126 ( 2.592 -16.824 -0.916) 17.047 9.251 ( -19.986 4.526 1.855) 20.576 9.600 ( -9.521 -15.075 1.955) 17.936 10.000 ( -2.738 -40.002 1.567) 40.126 12.204 ( -8.567 -9.717 -0.492) 12.964 12.406 ( -2.789 -22.431 -0.903) 22.622 13.697 ( 1.346 4.585 1.592) 5.037 15.975 ( 2.270 7.306 -1.572) 7.810 17.061 ( 1.783 5.330 6.956) 8.943 17.511 ( 0.607 3.564 -5.922) 6.939 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 3.079 3.079 1.243) 4.528 3.050 ( 1.611 1.611 0.974) 2.478 3.283 ( 6.274 6.274 2.169) 9.134 3.423 ( 2.574 2.574 5.613) 6.690 3.620 ( 1.851 1.851 0.134) 2.621 3.629 ( 3.492 3.492 -2.885) 5.719 3.688 ( 3.007 3.007 -2.155) 4.767 3.795 ( -3.282 -3.282 -3.986) 6.118 4.149 ( 4.984 4.984 0.032) 7.049 4.245 ( -4.066 -4.066 0.035) 5.751 5.370 ( 2.952 2.952 -0.195) 4.179 5.377 ( 2.238 2.238 -0.173) 3.170 5.943 ( -12.556 -12.556 1.141) 17.793 7.686 ( -2.345 -2.345 -5.100) 6.083 7.904 ( -5.446 -5.446 -1.395) 7.827 9.304 ( -5.275 -5.275 2.969) 8.030 9.372 ( -11.539 -11.539 2.621) 16.528 9.435 ( -3.979 -3.979 2.123) 6.015 12.061 ( -6.852 -6.852 -0.617) 9.710 12.063 ( -6.860 -6.860 -0.557) 9.718 13.755 ( 1.371 1.371 1.647) 2.544 16.074 ( 2.527 2.527 -1.779) 3.992 17.129 ( 1.592 1.592 6.145) 6.545 17.552 ( 0.856 0.856 -5.396) 5.530 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 -0.000 0.000) 0.000 0.649 ( -0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 8.632 ( 0.000 0.000 0.000) 0.000 8.632 ( 0.000 0.000 0.000) 0.000 9.099 ( 0.000 0.000 0.000) 0.000 9.099 ( -0.000 0.000 0.000) 0.000 9.660 ( -0.000 -0.000 0.000) 0.000 13.302 ( -0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 14.396 ( 0.000 0.000 0.000) 0.000 14.396 ( -0.000 0.000 0.000) 0.000 15.797 ( 0.000 0.000 0.000) 0.000 16.469 ( 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 19.164 0.000 0.000) 19.164 1.023 ( 29.552 0.000 0.000) 29.552 1.095 ( -10.063 0.000 0.000) 10.063 1.683 ( 5.354 0.000 0.000) 5.354 1.953 ( 23.405 0.000 0.000) 23.405 2.981 ( 2.322 0.000 0.000) 2.322 3.115 ( 12.799 0.000 -0.000) 12.799 3.128 ( -3.239 0.000 0.000) 3.239 3.179 ( -0.903 0.000 0.000) 0.903 3.416 ( 11.060 0.000 0.000) 11.060 4.602 ( -27.669 0.000 0.000) 27.669 5.735 ( -9.849 0.000 0.000) 9.849 8.761 ( 12.638 0.000 0.000) 12.638 9.230 ( 12.813 0.000 0.000) 12.813 9.319 ( 18.943 0.000 0.000) 18.943 9.636 ( 76.050 0.000 0.000) 76.050 9.649 ( -0.608 0.000 0.000) 0.608 13.264 ( -3.407 0.000 0.000) 3.407 14.186 ( -10.828 0.000 0.000) 10.828 14.238 ( -3.893 0.000 0.000) 3.893 14.370 ( -2.634 0.000 0.000) 2.634 14.604 ( 19.240 0.000 0.000) 19.240 15.550 ( -19.600 0.000 0.000) 19.600 16.408 ( -5.987 0.000 0.000) 5.987 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 4.872 0.000 0.000) 4.872 1.293 ( 20.247 0.000 0.000) 20.247 1.646 ( 30.223 0.000 0.000) 30.223 1.818 ( 7.466 0.000 0.000) 7.466 2.468 ( 26.937 0.000 0.000) 26.937 3.048 ( 4.175 0.000 0.000) 4.175 3.108 ( 1.762 0.000 0.000) 1.762 3.152 ( -1.676 0.000 0.000) 1.676 3.356 ( 9.615 0.000 0.000) 9.615 3.672 ( 11.752 0.000 0.000) 11.752 4.168 ( -13.081 0.000 0.000) 13.081 5.487 ( -13.870 0.000 0.000) 13.870 9.122 ( 22.594 0.000 0.000) 22.594 9.491 ( -6.166 0.000 0.000) 6.166 9.599 ( 23.361 0.000 0.000) 23.361 9.870 ( 23.711 0.000 0.000) 23.711 11.022 ( 56.455 0.000 0.000) 56.455 13.185 ( -3.839 0.000 0.000) 3.839 13.764 ( -30.532 0.000 0.000) 30.532 14.120 ( -7.859 0.000 0.000) 7.859 14.291 ( -5.110 0.000 0.000) 5.110 15.062 ( 23.105 0.000 0.000) 23.105 15.264 ( -5.440 0.000 -0.000) 5.440 16.233 ( -11.262 0.000 0.000) 11.262 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 15.486 0.000 0.000) 15.486 1.661 ( 16.071 0.000 0.000) 16.071 1.963 ( 6.636 0.000 0.000) 6.636 2.171 ( 20.759 0.000 0.000) 20.759 2.982 ( 22.339 0.000 0.000) 22.339 3.113 ( -2.190 0.000 0.000) 2.190 3.143 ( 5.102 0.000 0.000) 5.102 3.191 ( 5.489 0.000 0.000) 5.489 3.488 ( 4.410 0.000 0.000) 4.410 3.716 ( -3.845 0.000 0.000) 3.845 4.218 ( 14.663 0.000 0.000) 14.663 5.213 ( -12.519 0.000 0.000) 12.519 9.243 ( -18.181 0.000 0.000) 18.181 9.637 ( 27.796 0.000 0.000) 27.796 10.143 ( 30.117 0.000 0.000) 30.117 10.332 ( 20.717 0.000 0.000) 20.717 11.895 ( 31.981 0.000 0.000) 31.981 13.099 ( -32.232 0.000 -0.000) 32.232 13.137 ( -0.075 0.000 0.000) 0.075 13.922 ( -11.932 0.000 0.000) 11.932 14.167 ( -7.191 0.000 0.000) 7.191 15.304 ( 7.344 0.000 0.000) 7.344 15.429 ( 12.031 0.000 -0.000) 12.031 15.970 ( -14.357 0.000 0.000) 14.357 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 19.779 0.000 0.000) 19.779 1.935 ( 11.207 0.000 0.000) 11.207 2.077 ( 4.647 0.000 0.000) 4.647 2.453 ( 7.737 0.000 0.000) 7.737 3.067 ( -2.302 0.000 0.000) 2.302 3.241 ( 1.612 0.000 0.000) 1.612 3.245 ( 4.816 0.000 0.000) 4.816 3.252 ( -0.281 0.000 0.000) 0.281 3.619 ( 9.594 0.000 0.000) 9.594 3.768 ( 10.175 0.000 0.000) 10.175 4.543 ( 15.798 0.000 0.000) 15.798 5.022 ( -5.685 0.000 0.000) 5.685 8.778 ( -26.846 0.000 0.000) 26.846 10.199 ( 27.232 0.000 0.000) 27.232 10.690 ( 15.050 0.000 0.000) 15.050 10.780 ( 32.601 0.000 0.000) 32.601 12.350 ( 14.244 0.000 0.000) 14.244 12.544 ( -22.512 0.000 0.000) 22.512 13.216 ( 8.267 0.000 0.000) 8.267 13.641 ( -15.981 0.000 0.000) 15.981 14.009 ( -8.362 0.000 0.000) 8.362 15.493 ( 10.282 0.000 0.000) 10.282 15.499 ( -6.922 0.000 -0.000) 6.922 15.719 ( -7.592 0.000 -0.000) 7.592 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 19.892 0.000 0.000) 19.892 2.114 ( 6.650 0.000 0.000) 6.650 2.150 ( 2.621 0.000 0.000) 2.621 2.532 ( 1.463 0.000 0.000) 1.463 3.024 ( -1.846 0.000 0.000) 1.846 3.146 ( -8.693 0.000 0.000) 8.693 3.224 ( -1.578 0.000 0.000) 1.578 3.329 ( 3.394 0.000 0.000) 3.394 3.772 ( 4.215 0.000 0.000) 4.215 4.025 ( 12.709 0.000 0.000) 12.709 4.816 ( 10.843 0.000 0.000) 10.843 4.991 ( 1.717 0.000 0.000) 1.717 8.242 ( -24.327 0.000 0.000) 24.327 10.690 ( 20.561 0.000 0.000) 20.561 10.943 ( 10.113 0.000 0.000) 10.113 11.423 ( 30.653 0.000 0.000) 30.653 12.188 ( -13.318 0.000 0.000) 13.318 12.523 ( 4.524 0.000 0.000) 4.524 13.285 ( -19.156 0.000 0.000) 19.156 13.435 ( 11.876 0.000 0.000) 11.876 13.844 ( -7.505 0.000 0.000) 7.505 15.250 ( -13.618 0.000 0.000) 13.618 15.631 ( -3.502 0.000 0.000) 3.502 15.681 ( 7.866 0.000 -0.000) 7.866 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 0.836 0.000 0.000) 0.836 2.203 ( 2.231 0.000 0.000) 2.231 2.371 ( 12.385 0.000 0.000) 12.385 2.545 ( 0.244 0.000 -0.000) 0.244 2.954 ( -8.339 0.000 0.000) 8.339 2.997 ( -0.729 0.000 0.000) 0.729 3.201 ( -0.626 0.000 0.000) 0.626 3.376 ( 1.217 0.000 0.000) 1.217 3.808 ( 0.382 0.000 0.000) 0.382 4.213 ( 5.082 0.000 0.000) 5.082 4.965 ( 3.822 0.000 0.000) 3.822 5.036 ( 1.619 0.000 0.000) 1.619 7.884 ( -9.694 0.000 0.000) 9.694 10.984 ( 7.871 0.000 0.000) 7.871 11.088 ( 3.960 0.000 0.000) 3.960 11.953 ( 18.855 0.000 0.000) 18.855 12.004 ( -4.797 0.000 0.000) 4.797 12.575 ( 1.135 0.000 0.000) 1.135 12.914 ( -14.763 0.000 0.000) 14.763 13.627 ( 5.732 0.000 0.000) 5.732 13.731 ( -3.225 0.000 0.000) 3.225 15.036 ( -6.266 0.000 0.000) 6.266 15.573 ( -1.795 0.000 0.000) 1.795 15.792 ( 2.860 0.000 -0.000) 2.860 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 7.956 7.956 0.000) 11.252 1.023 ( -3.654 -3.654 0.000) 5.167 1.432 ( 26.320 26.320 0.000) 37.222 1.755 ( 6.259 6.259 0.000) 8.852 2.135 ( 16.302 16.302 0.000) 23.055 3.011 ( 2.649 2.649 0.000) 3.746 3.021 ( -4.602 -4.602 0.000) 6.508 3.224 ( 9.401 9.401 0.000) 13.296 3.349 ( 7.696 7.696 0.000) 10.884 3.428 ( 4.588 4.588 0.000) 6.488 4.406 ( -15.593 -15.593 0.000) 22.051 5.655 ( -7.741 -7.741 0.000) 10.947 8.644 ( 0.334 0.334 0.000) 0.472 9.023 ( -4.021 -4.021 0.000) 5.686 9.623 ( -2.224 -2.224 0.000) 3.145 9.781 ( 27.770 27.770 0.000) 39.272 10.422 ( 56.760 56.760 0.000) 80.271 13.212 ( -4.685 -4.685 0.000) 6.625 14.118 ( -11.780 -11.780 0.000) 16.659 14.122 ( -7.786 -7.786 0.000) 11.011 14.238 ( -7.595 -7.595 0.000) 10.740 14.910 ( 23.223 23.223 0.000) 32.843 15.425 ( -8.775 -8.775 0.000) 12.410 16.354 ( -5.304 -5.304 0.000) 7.501 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 7.124 2.343 0.000) 7.499 1.153 ( 20.579 -4.676 0.000) 21.103 1.910 ( 8.639 8.163 0.000) 11.886 1.958 ( 24.758 22.026 0.000) 33.138 2.536 ( 22.385 6.752 0.000) 23.381 2.964 ( -1.157 -6.050 0.000) 6.160 3.082 ( 4.271 3.107 0.000) 5.282 3.381 ( 0.282 13.811 0.000) 13.814 3.412 ( 7.761 4.944 0.000) 9.202 3.665 ( 12.148 -0.228 0.000) 12.151 4.128 ( -8.477 -3.440 0.000) 9.149 5.445 ( -12.436 -4.286 0.000) 13.154 8.843 ( 17.769 -18.388 0.000) 25.571 9.094 ( 9.777 -23.307 0.000) 25.275 9.536 ( -6.469 -2.938 0.000) 7.105 10.336 ( 25.950 26.786 0.000) 37.295 11.474 ( 44.371 35.126 0.000) 56.592 13.100 ( -5.857 -8.142 0.000) 10.030 13.667 ( -29.256 -9.758 0.000) 30.841 13.961 ( -9.889 -14.168 0.000) 17.278 14.092 ( -7.282 -13.822 0.000) 15.623 15.346 ( 2.128 7.836 0.000) 8.120 15.393 ( 21.954 24.824 -0.000) 33.139 16.203 ( -9.304 -2.474 0.000) 9.627 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 15.767 3.914 0.000) 16.245 1.561 ( 18.849 -5.599 0.000) 19.663 2.081 ( 8.003 10.630 0.000) 13.306 2.380 ( 16.292 16.323 0.000) 23.062 2.962 ( 0.494 -7.082 0.000) 7.099 2.980 ( 19.778 0.124 0.000) 19.779 3.179 ( 5.580 3.184 0.000) 6.424 3.389 ( -0.194 10.447 0.000) 10.449 3.518 ( 3.327 2.819 0.000) 4.361 3.752 ( 0.302 4.797 0.000) 4.807 4.222 ( 14.974 0.541 0.000) 14.983 5.189 ( -12.096 -2.445 0.000) 12.340 9.191 ( -11.295 -8.011 0.000) 13.847 9.296 ( 26.064 -27.747 0.000) 38.068 9.516 ( 13.922 -32.197 0.000) 35.078 10.794 ( 19.628 18.936 0.000) 27.273 12.175 ( 25.683 22.692 0.000) 34.271 13.009 ( -2.126 -12.523 -0.000) 12.702 13.073 ( -27.208 -1.864 0.000) 27.272 13.726 ( -13.474 -17.213 0.000) 21.860 13.937 ( -8.101 -16.779 0.000) 18.632 15.479 ( 9.845 15.197 0.000) 18.107 15.682 ( 3.711 13.449 0.000) 13.951 16.028 ( -5.368 10.593 0.000) 11.876 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 19.515 3.734 0.000) 19.869 1.884 ( 13.082 -2.908 0.000) 13.401 2.221 ( 5.778 13.058 0.000) 14.279 2.596 ( 5.837 11.668 0.000) 13.046 2.966 ( -0.428 -5.989 0.000) 6.004 3.209 ( 3.053 -0.500 0.000) 3.094 3.311 ( 4.783 3.403 0.000) 5.870 3.353 ( -2.665 6.042 0.000) 6.603 3.611 ( 7.508 -0.399 0.000) 7.519 3.869 ( 11.054 9.978 0.000) 14.892 4.549 ( 15.801 0.678 0.000) 15.815 4.999 ( -5.889 -2.233 0.000) 6.298 8.784 ( -25.322 0.320 0.000) 25.324 9.844 ( 27.480 -31.030 0.000) 41.449 9.911 ( 21.460 -46.288 0.000) 51.021 11.141 ( 15.416 5.364 0.000) 16.323 12.504 ( 7.891 9.927 0.000) 12.682 12.629 ( -16.694 8.722 0.000) 18.835 13.046 ( 4.961 -15.336 0.000) 16.118 13.422 ( -16.722 -19.077 0.000) 25.369 13.782 ( -6.402 -15.604 0.000) 16.866 15.543 ( -12.853 0.475 0.000) 12.862 15.698 ( 11.081 17.767 0.000) 20.939 16.013 ( 0.349 26.395 -0.000) 26.397 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 19.173 3.157 0.000) 19.431 2.085 ( 7.065 -1.155 0.000) 7.159 2.313 ( 3.476 14.626 0.000) 15.033 2.662 ( 1.800 10.839 0.000) 10.988 2.945 ( -1.400 -4.968 0.000) 5.161 3.157 ( -7.165 1.284 0.000) 7.279 3.310 ( -1.527 5.938 0.000) 6.131 3.370 ( 2.455 3.630 0.000) 4.382 3.748 ( 4.306 -2.195 0.000) 4.833 4.118 ( 11.847 8.923 0.000) 14.832 4.821 ( 10.840 0.647 0.000) 10.859 4.963 ( 1.471 -2.819 0.000) 3.180 8.272 ( -23.330 2.762 0.000) 23.493 10.307 ( 16.700 -46.249 0.000) 49.172 10.356 ( 22.295 -30.002 0.000) 37.379 11.427 ( 12.959 -13.962 0.000) 19.049 12.400 ( -6.072 18.058 0.000) 19.052 12.587 ( 2.462 0.131 0.000) 2.465 13.063 ( -18.627 -17.967 0.000) 25.880 13.086 ( -3.164 -28.011 -0.000) 28.190 13.734 ( 2.144 -6.888 0.000) 7.214 15.280 ( -11.995 2.790 0.000) 12.315 15.896 ( 8.085 18.528 0.000) 20.215 15.991 ( -2.150 28.854 -0.000) 28.934 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 2.146 -0.813 0.000) 2.294 2.334 ( 3.819 12.644 0.000) 13.208 2.403 ( 8.785 4.689 0.000) 9.957 2.687 ( 0.694 11.902 -0.000) 11.923 2.921 ( -0.706 -4.910 0.000) 4.961 2.988 ( -7.368 3.303 0.000) 8.074 3.290 ( -0.530 6.219 0.000) 6.241 3.407 ( 0.998 2.890 0.000) 3.057 3.789 ( 0.564 -1.822 0.000) 1.907 4.292 ( 4.739 7.731 0.000) 9.068 4.971 ( 3.823 0.630 0.000) 3.875 5.006 ( 1.648 -3.016 0.000) 3.437 7.929 ( -9.354 4.080 0.000) 10.205 10.544 ( 6.240 -41.579 0.000) 42.045 10.685 ( 9.103 -27.018 0.000) 28.511 11.627 ( 5.655 -30.749 0.000) 31.265 12.399 ( 5.822 21.916 0.000) 22.676 12.640 ( 2.582 2.195 0.000) 3.389 12.703 ( -15.593 -14.128 0.000) 21.041 12.966 ( -5.765 -44.839 0.000) 45.208 13.807 ( 2.976 -3.332 0.000) 4.468 15.101 ( -4.986 6.351 0.000) 8.075 15.951 ( -1.303 29.989 0.000) 30.017 16.009 ( 2.901 18.683 -0.000) 18.907 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 9.692 9.692 0.000) 13.707 1.224 ( 11.357 11.357 0.000) 16.061 2.108 ( 11.007 11.007 0.000) 15.566 2.393 ( 19.825 19.825 0.000) 28.037 2.731 ( 12.215 12.215 0.000) 17.275 2.880 ( -2.398 -2.398 0.000) 3.391 3.161 ( 4.549 4.549 0.000) 6.433 3.520 ( 4.909 4.909 0.000) 6.943 3.562 ( 0.330 0.330 -0.000) 0.466 3.762 ( 12.236 12.236 0.000) 17.305 4.078 ( 0.555 0.555 0.000) 0.785 5.314 ( -8.689 -8.689 0.000) 12.288 8.621 ( -2.019 -2.019 0.000) 2.855 8.751 ( -9.747 -9.747 0.000) 13.784 9.436 ( -7.610 -7.610 0.000) 10.762 10.780 ( 16.310 16.310 0.000) 23.065 12.162 ( 30.689 30.689 0.000) 43.400 12.885 ( -12.348 -12.348 0.000) 17.462 13.383 ( -17.105 -17.105 0.000) 24.190 13.640 ( -16.395 -16.395 0.000) 23.186 13.836 ( -11.468 -11.468 0.000) 16.218 15.557 ( 12.559 12.559 0.000) 17.762 15.787 ( 8.069 8.069 0.000) 11.411 16.210 ( 7.043 7.043 0.000) 9.960 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 15.649 9.921 0.000) 18.529 1.539 ( 18.002 4.311 0.000) 18.511 2.335 ( 11.142 13.531 0.000) 17.528 2.697 ( 8.965 11.879 0.000) 14.883 2.874 ( 2.391 0.045 0.000) 2.391 3.001 ( 13.647 2.253 0.000) 13.832 3.258 ( 5.016 4.475 0.000) 6.722 3.513 ( -3.513 2.148 0.000) 4.118 3.589 ( 2.093 3.842 -0.000) 4.375 3.962 ( 7.493 15.376 0.000) 17.105 4.251 ( 15.515 2.818 0.000) 15.769 5.114 ( -10.446 -5.137 0.000) 11.641 8.709 ( 4.945 -29.660 0.000) 30.069 8.753 ( 14.095 -22.682 0.000) 26.705 9.206 ( -15.719 -7.686 0.000) 17.497 10.982 ( 4.355 0.014 0.000) 4.355 12.563 ( -4.783 -1.658 0.000) 5.062 12.734 ( 11.270 1.656 0.000) 11.391 13.058 ( -14.428 0.575 0.000) 14.439 13.313 ( -15.777 -22.461 0.000) 27.448 13.629 ( -9.000 -13.511 0.000) 16.234 15.732 ( -8.587 -3.640 0.000) 9.326 15.829 ( 14.022 18.292 0.000) 23.048 16.432 ( 10.233 22.400 0.000) 24.626 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 18.658 8.907 0.000) 20.675 1.882 ( 14.983 3.432 0.000) 15.371 2.538 ( 8.765 17.072 0.000) 19.190 2.779 ( 1.789 1.877 0.000) 2.593 2.942 ( 2.333 7.124 0.000) 7.496 3.207 ( 4.904 -0.418 0.000) 4.922 3.366 ( 5.639 2.548 0.000) 6.189 3.453 ( -2.120 4.260 0.000) 4.758 3.628 ( 2.724 2.383 0.000) 3.619 4.143 ( 10.640 16.230 0.000) 19.407 4.580 ( 15.667 2.683 0.000) 15.895 4.935 ( -6.335 -4.156 0.000) 7.577 8.768 ( -18.535 -3.362 0.000) 18.838 8.961 ( 10.856 -45.636 0.000) 46.909 9.138 ( 23.049 -35.605 0.000) 42.415 10.997 ( -1.977 -16.378 0.000) 16.497 12.335 ( -12.353 -27.519 0.000) 30.165 12.759 ( -16.790 -8.954 0.000) 19.028 12.942 ( 2.701 6.462 0.000) 7.004 13.066 ( -7.519 -4.027 0.000) 8.529 13.514 ( -0.845 -11.533 0.000) 11.564 15.538 ( -9.716 -0.138 0.000) 9.717 16.099 ( 12.316 20.294 0.000) 23.739 16.561 ( 2.919 25.179 0.000) 25.348 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 8.106 4.625 0.000) 9.332 2.156 ( 18.192 7.492 0.000) 19.674 2.679 ( 5.108 20.376 0.000) 21.006 2.816 ( 1.926 -0.036 0.000) 1.927 2.959 ( 0.096 10.090 0.000) 10.090 3.197 ( -4.782 2.416 0.000) 5.358 3.423 ( -1.105 5.270 0.000) 5.385 3.448 ( 2.520 3.525 0.000) 4.333 3.702 ( 3.513 -1.547 0.000) 3.839 4.359 ( 9.913 14.349 0.000) 17.441 4.849 ( 10.703 2.348 0.000) 10.958 4.880 ( 0.604 -5.260 0.000) 5.294 8.322 ( -20.979 0.591 0.000) 20.988 9.307 ( 19.411 -50.637 0.000) 54.230 9.626 ( 23.971 -39.713 0.000) 46.387 10.914 ( -6.335 -32.889 0.000) 33.493 12.092 ( -11.822 -41.241 0.000) 42.902 12.417 ( -15.499 -23.094 0.000) 27.812 12.858 ( -7.956 -0.712 0.000) 7.988 12.983 ( -1.914 15.207 0.000) 15.327 13.574 ( 4.519 -9.866 0.000) 10.852 15.370 ( -6.553 6.322 0.000) 9.106 16.308 ( 8.203 20.459 0.000) 22.042 16.575 ( -0.799 26.722 -0.000) 26.734 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 2.324 5.241 0.000) 5.733 2.465 ( 10.646 5.679 0.000) 12.066 2.740 ( 0.925 22.374 0.000) 22.393 2.843 ( 0.632 -1.534 0.000) 1.659 2.964 ( 0.368 13.677 0.000) 13.682 3.073 ( -5.436 4.662 0.000) 7.161 3.406 ( -0.505 5.197 0.000) 5.222 3.480 ( 0.760 4.092 0.000) 4.162 3.745 ( 0.876 -2.172 0.000) 2.342 4.505 ( 3.979 12.863 0.000) 13.464 4.915 ( 1.582 -5.986 0.000) 6.192 4.997 ( 3.775 2.135 0.000) 4.337 8.012 ( -8.472 2.315 0.000) 8.783 9.649 ( 11.590 -44.496 0.000) 45.980 10.015 ( 11.938 -37.470 0.000) 39.326 10.765 ( -6.400 -51.528 0.000) 51.923 11.888 ( -6.792 -53.160 0.000) 53.592 12.193 ( -5.879 -25.020 0.000) 25.701 12.723 ( -3.973 -1.352 0.000) 4.197 12.963 ( -0.385 21.733 0.000) 21.736 13.641 ( 1.756 -12.508 0.000) 12.630 15.283 ( -2.126 11.315 0.000) 11.513 16.420 ( 2.847 20.199 0.000) 20.399 16.555 ( -0.754 27.633 -0.000) 27.643 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 14.620 14.620 0.000) 20.676 1.728 ( 13.546 13.546 0.000) 19.157 2.601 ( 12.938 12.938 0.000) 18.297 2.762 ( -0.358 -0.358 0.000) 0.506 3.012 ( 8.128 8.128 0.000) 11.495 3.077 ( 5.137 5.137 0.000) 7.265 3.354 ( 4.897 4.897 0.000) 6.925 3.530 ( 0.342 0.342 0.000) 0.483 3.656 ( 2.539 2.539 -0.000) 3.590 4.282 ( 13.102 13.102 0.000) 18.529 4.368 ( 11.129 11.129 0.000) 15.738 4.984 ( -7.505 -7.505 0.000) 10.613 8.244 ( -15.196 -15.196 0.000) 21.490 8.462 ( -5.665 -5.665 0.000) 8.012 8.998 ( -13.893 -13.893 0.000) 19.648 10.858 ( -10.221 -10.221 0.000) 14.455 12.174 ( -23.092 -23.092 0.000) 32.657 12.790 ( -25.974 -25.974 0.000) 36.733 13.008 ( 11.395 11.395 0.000) 16.115 13.144 ( 4.037 4.037 0.000) 5.710 13.384 ( -10.723 -10.723 0.000) 15.165 15.637 ( -4.930 -4.930 0.000) 6.973 16.182 ( 16.362 16.362 0.000) 23.139 16.796 ( 13.271 13.271 0.000) 18.768 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 17.092 13.037 0.000) 21.497 2.028 ( 14.805 10.806 0.000) 18.329 2.769 ( 1.238 -0.319 0.000) 1.278 2.857 ( 12.313 13.826 0.000) 18.514 3.121 ( 3.249 7.863 0.000) 8.508 3.185 ( 4.805 -0.890 0.000) 4.887 3.444 ( 3.866 5.298 0.000) 6.558 3.534 ( -0.028 3.708 0.000) 3.708 3.692 ( 1.317 3.457 -0.000) 3.699 4.482 ( 9.385 16.700 0.000) 19.156 4.667 ( 14.972 6.119 0.000) 16.174 4.835 ( -6.454 -5.668 0.000) 8.589 8.108 ( 0.588 -35.827 0.000) 35.832 8.522 ( 11.069 -23.818 0.000) 26.264 8.660 ( -18.008 -9.983 0.000) 20.590 10.620 ( -13.657 -18.507 0.000) 23.001 11.709 ( -22.942 -32.113 0.000) 39.466 12.255 ( -25.982 -31.886 0.000) 41.131 13.034 ( -9.442 0.916 0.000) 9.486 13.233 ( 4.194 10.905 0.000) 11.683 13.284 ( 1.659 -12.007 0.000) 12.121 15.557 ( -2.705 2.285 0.000) 3.540 16.473 ( 12.410 16.521 0.000) 20.662 16.972 ( 4.854 15.501 0.000) 16.244 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 8.902 10.815 0.000) 14.008 2.344 ( 16.340 11.169 0.000) 19.793 2.809 ( 2.394 0.703 0.000) 2.495 3.069 ( 7.989 16.605 0.000) 18.427 3.173 ( 2.474 9.401 0.000) 9.722 3.237 ( -0.127 1.531 0.000) 1.537 3.510 ( 2.892 3.852 0.000) 4.817 3.523 ( -1.074 4.595 0.000) 4.719 3.714 ( 0.767 2.537 0.000) 2.651 4.663 ( 8.090 15.210 0.000) 17.228 4.757 ( -1.094 -6.909 0.000) 6.995 4.923 ( 10.142 5.101 0.000) 11.353 8.076 ( -10.484 -34.384 0.000) 35.947 8.506 ( 10.478 -19.806 0.000) 22.407 8.860 ( 20.894 -34.421 0.000) 40.266 10.264 ( -22.891 -28.119 0.000) 36.259 11.255 ( -22.078 -40.107 0.000) 45.782 11.812 ( -16.635 -34.948 0.000) 38.705 12.800 ( -11.576 -5.489 0.000) 12.811 13.302 ( 2.561 14.025 -0.000) 14.257 13.316 ( 0.639 -16.093 0.000) 16.106 15.529 ( -0.311 9.123 0.000) 9.128 16.675 ( 7.584 15.642 0.000) 17.383 17.020 ( 0.568 17.323 0.000) 17.332 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 2.559 11.189 0.000) 11.478 2.614 ( 8.768 9.250 0.000) 12.745 2.846 ( 0.997 1.885 0.000) 2.133 3.142 ( -1.174 5.615 0.000) 5.736 3.217 ( 0.278 20.344 0.000) 20.346 3.221 ( 1.737 11.143 -0.000) 11.278 3.499 ( -0.956 4.084 0.000) 4.195 3.558 ( 1.531 3.507 0.000) 3.827 3.721 ( 0.074 0.245 0.000) 0.256 4.768 ( 1.091 -8.531 -0.000) 8.601 4.782 ( 3.253 14.063 0.000) 14.435 5.063 ( 3.562 4.505 0.000) 5.743 7.859 ( -6.848 -22.808 0.000) 23.814 8.914 ( 23.564 -25.363 0.000) 34.619 9.252 ( 13.867 -37.015 0.000) 39.527 9.729 ( -26.439 -46.116 0.000) 53.158 10.873 ( -12.972 -46.195 0.000) 47.982 11.604 ( -4.631 -33.701 0.000) 34.017 12.625 ( -4.912 -8.169 0.000) 9.532 13.317 ( -0.144 -19.483 0.000) 19.484 13.336 ( 0.831 15.196 0.000) 15.219 15.531 ( 0.237 12.800 0.000) 12.802 16.776 ( 2.530 14.889 0.000) 15.103 17.019 ( -0.248 18.350 0.000) 18.351 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 13.738 13.738 0.000) 19.429 2.290 ( 15.314 15.314 0.000) 21.657 2.787 ( 2.113 2.113 0.000) 2.988 3.095 ( 11.021 11.021 0.000) 15.586 3.201 ( 2.114 2.114 0.000) 2.990 3.242 ( 4.591 4.591 0.000) 6.493 3.563 ( 5.897 5.897 0.000) 8.340 3.591 ( 1.679 1.679 0.000) 2.374 3.751 ( 2.137 2.137 -0.000) 3.022 4.713 ( -6.142 -6.142 0.000) 8.686 4.775 ( 11.050 11.050 0.000) 15.627 4.832 ( 10.896 10.896 0.000) 15.410 7.555 ( -19.025 -19.025 0.000) 26.906 8.230 ( -4.820 -4.820 0.000) 6.817 8.390 ( -15.071 -15.071 0.000) 21.314 10.291 ( -15.485 -15.485 0.000) 21.899 11.084 ( -29.859 -29.859 0.000) 42.228 11.583 ( -33.153 -33.153 0.000) 46.886 12.955 ( -11.086 -11.086 0.000) 15.678 13.047 ( -8.529 -8.529 0.000) 12.062 13.418 ( 7.295 7.295 0.000) 10.316 15.627 ( 4.379 4.379 0.000) 6.193 16.754 ( 11.355 11.355 0.000) 16.059 17.193 ( 6.994 6.994 0.000) 9.891 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 9.208 13.674 0.000) 16.485 2.597 ( 14.538 13.666 0.000) 19.953 2.848 ( 3.690 3.025 0.000) 4.771 3.231 ( 0.311 2.903 0.000) 2.920 3.325 ( 4.004 5.957 0.000) 7.178 3.340 ( 13.006 6.636 0.000) 14.602 3.599 ( -0.769 2.736 0.000) 2.842 3.656 ( 2.970 10.240 0.000) 10.662 3.773 ( 0.000 2.728 -0.000) 2.728 4.611 ( -3.462 -7.394 0.000) 8.165 4.947 ( 6.970 12.571 0.000) 14.373 5.049 ( 9.022 7.081 0.000) 11.469 7.298 ( -8.664 -35.645 0.000) 36.682 8.184 ( -1.649 -17.234 0.000) 17.313 8.311 ( 11.448 -19.202 0.000) 22.356 9.878 ( -28.304 -10.557 0.000) 30.209 10.518 ( -26.164 -32.773 0.000) 41.936 11.041 ( -17.990 -40.895 0.000) 44.677 12.655 ( -15.273 -8.322 0.000) 17.393 12.935 ( -4.206 -21.164 0.000) 21.578 13.529 ( 3.849 8.650 0.000) 9.467 15.716 ( 4.011 8.956 0.000) 9.813 16.931 ( 6.417 9.964 0.000) 11.851 17.278 ( 2.089 8.825 0.000) 9.069 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( 2.629 13.769 0.000) 14.017 2.834 ( 7.540 12.345 0.000) 14.466 2.910 ( 1.847 4.181 0.000) 4.571 3.212 ( -1.606 4.085 0.000) 4.389 3.400 ( 2.806 6.734 0.000) 7.296 3.571 ( -1.503 3.001 0.000) 3.357 3.571 ( 8.885 6.887 -0.000) 11.241 3.676 ( -1.198 13.980 0.000) 14.031 3.750 ( -1.828 2.068 -0.000) 2.761 4.580 ( -0.129 -9.909 0.000) 9.910 5.049 ( 2.792 12.094 0.000) 12.412 5.173 ( 3.162 6.150 0.000) 6.915 7.162 ( -4.254 -40.086 0.000) 40.311 8.387 ( 18.829 -31.807 0.000) 36.962 8.580 ( 10.983 -28.854 0.000) 30.874 9.216 ( -31.587 -4.210 0.000) 31.866 10.083 ( -14.245 -31.586 0.000) 34.650 10.848 ( -3.459 -40.854 0.000) 41.000 12.420 ( -6.636 -11.405 0.000) 13.195 12.875 ( -1.607 -23.933 0.000) 23.987 13.578 ( 1.177 9.152 0.000) 9.228 15.774 ( 1.579 10.947 0.000) 11.061 17.015 ( 2.050 9.042 0.000) 9.272 17.298 ( 0.297 9.858 0.000) 9.863 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 9.990 9.990 0.000) 14.129 2.875 ( 13.391 13.391 0.000) 18.938 2.921 ( 4.081 4.081 0.000) 5.772 3.315 ( 3.996 3.996 0.000) 5.651 3.426 ( 4.382 4.382 0.000) 6.197 3.456 ( 6.991 6.991 0.000) 9.887 3.629 ( 0.265 0.265 0.000) 0.375 3.806 ( 0.265 0.265 -0.000) 0.375 3.854 ( 8.342 8.342 0.000) 11.797 4.472 ( -6.063 -6.063 0.000) 8.574 5.151 ( 7.538 7.538 0.000) 10.660 5.194 ( 6.857 6.857 0.000) 9.698 6.718 ( -22.017 -22.017 0.000) 31.137 7.886 ( -9.390 -9.390 0.000) 13.280 8.097 ( -2.984 -2.984 0.000) 4.220 9.710 ( -12.696 -12.696 0.000) 17.955 9.954 ( -22.997 -22.997 0.000) 32.523 10.270 ( -29.702 -29.702 0.000) 42.004 12.479 ( -12.276 -12.276 0.000) 17.360 12.522 ( -14.720 -14.720 0.000) 20.817 13.658 ( 4.422 4.422 0.000) 6.253 15.872 ( 6.259 6.259 0.000) 8.852 17.082 ( 5.233 5.233 0.000) 7.400 17.396 ( 3.411 3.411 0.000) 4.823 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 2.559 10.845 0.000) 11.143 2.998 ( 2.587 4.089 0.000) 4.839 3.094 ( 6.916 12.869 0.000) 14.610 3.345 ( -0.347 9.068 0.000) 9.075 3.502 ( 2.716 3.689 0.000) 4.581 3.616 ( -1.070 1.529 0.000) 1.866 3.627 ( 7.851 1.556 0.000) 8.003 3.776 ( -3.146 0.315 -0.000) 3.162 3.973 ( 3.176 12.367 0.000) 12.768 4.385 ( -2.178 -8.977 0.000) 9.237 5.255 ( 2.758 8.135 0.000) 8.589 5.294 ( 2.640 5.492 0.000) 6.093 6.416 ( -7.789 -31.880 0.000) 32.818 7.841 ( 2.635 -19.086 0.000) 19.267 8.117 ( 2.396 -17.146 0.000) 17.312 9.271 ( -19.934 5.288 0.000) 20.624 9.620 ( -9.219 -14.712 0.000) 17.362 10.017 ( -2.231 -39.791 0.000) 39.854 12.199 ( -8.506 -9.809 0.000) 12.984 12.397 ( -2.820 -22.222 0.000) 22.400 13.714 ( 1.329 4.635 0.000) 4.822 15.958 ( 2.222 7.153 0.000) 7.490 17.149 ( 1.594 4.508 0.000) 4.782 17.434 ( 0.774 4.169 0.000) 4.240 ======================= 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 7.23e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( 3.380 3.380 0.000) 4.780 3.061 ( 2.174 2.174 0.000) 3.074 3.306 ( 6.660 6.660 0.000) 9.419 3.517 ( 5.513 5.513 0.000) 7.796 3.554 ( 1.464 1.464 -0.000) 2.071 3.633 ( 0.278 0.278 0.000) 0.393 3.665 ( 3.139 3.139 0.000) 4.439 3.750 ( -3.049 -3.049 -0.000) 4.312 4.149 ( 4.824 4.824 0.000) 6.822 4.245 ( -4.222 -4.222 -0.000) 5.970 5.368 ( 2.954 2.954 0.000) 4.178 5.376 ( 2.225 2.225 0.000) 3.147 5.955 ( -12.463 -12.463 0.000) 17.626 7.634 ( -3.273 -3.273 0.000) 4.628 7.890 ( -5.585 -5.585 0.000) 7.899 9.335 ( -5.162 -5.162 0.000) 7.300 9.401 ( -11.687 -11.687 0.000) 16.528 9.455 ( -3.071 -3.071 0.000) 4.343 12.055 ( -6.783 -6.783 0.000) 9.593 12.057 ( -6.856 -6.856 0.000) 9.696 13.773 ( 1.384 1.384 0.000) 1.957 16.056 ( 2.469 2.469 0.000) 3.491 17.206 ( 1.323 1.323 -0.000) 1.871 17.483 ( 1.050 1.050 0.000) 1.486 =================== 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 1996.854 1996.854 1243.505 -0.000 -0.000 0.000 3/24336 20.0 755.189 755.189 184.496 -0.000 0.000 0.000 3/24336 30.0 298.297 298.297 38.843 -0.000 0.000 0.000 3/24336 40.0 169.288 169.288 17.363 -0.000 0.000 0.000 3/24336 50.0 115.502 115.502 10.826 -0.000 0.000 0.000 3/24336 60.0 86.749 86.749 7.862 -0.000 0.000 0.000 3/24336 70.0 68.865 68.865 6.180 -0.000 0.000 0.000 3/24336 80.0 56.656 56.656 5.088 -0.000 0.000 0.000 3/24336 90.0 47.822 47.822 4.319 -0.000 0.000 0.000 3/24336 100.0 41.176 41.176 3.748 -0.000 0.000 0.000 3/24336 110.0 36.034 36.034 3.310 -0.000 0.000 0.000 3/24336 120.0 31.966 31.966 2.963 -0.000 0.000 0.000 3/24336 130.0 28.687 28.687 2.683 -0.000 0.000 0.000 3/24336 140.0 26.000 26.000 2.452 -0.000 0.000 0.000 3/24336 150.0 23.766 23.766 2.259 -0.000 0.000 0.000 3/24336 160.0 21.883 21.883 2.096 -0.000 0.000 0.000 3/24336 170.0 20.279 20.279 1.956 -0.000 0.000 0.000 3/24336 180.0 18.897 18.897 1.835 -0.000 0.000 0.000 3/24336 190.0 17.695 17.695 1.729 -0.000 0.000 0.000 3/24336 200.0 16.640 16.640 1.635 -0.000 0.000 0.000 3/24336 210.0 15.708 15.708 1.552 -0.000 0.000 0.000 3/24336 220.0 14.877 14.877 1.477 -0.000 0.000 0.000 3/24336 230.0 14.133 14.133 1.410 -0.000 0.000 0.000 3/24336 240.0 13.463 13.463 1.349 -0.000 0.000 0.000 3/24336 250.0 12.855 12.855 1.293 -0.000 0.000 0.000 3/24336 260.0 12.302 12.302 1.242 -0.000 0.000 0.000 3/24336 270.0 11.796 11.796 1.195 -0.000 0.000 0.000 3/24336 280.0 11.331 11.331 1.152 -0.000 0.000 0.000 3/24336 290.0 10.903 10.903 1.112 -0.000 0.000 0.000 3/24336 300.0 10.507 10.507 1.074 -0.000 0.000 0.000 3/24336 310.0 10.140 10.140 1.040 -0.000 0.000 0.000 3/24336 320.0 9.799 9.799 1.007 -0.000 0.000 0.000 3/24336 330.0 9.480 9.480 0.977 -0.000 0.000 0.000 3/24336 340.0 9.182 9.182 0.948 -0.000 0.000 0.000 3/24336 350.0 8.903 8.903 0.921 -0.000 0.000 0.000 3/24336 360.0 8.641 8.641 0.896 -0.000 0.000 0.000 3/24336 370.0 8.394 8.394 0.872 -0.000 0.000 0.000 3/24336 380.0 8.161 8.161 0.849 -0.000 0.000 0.000 3/24336 390.0 7.942 7.942 0.828 -0.000 0.000 0.000 3/24336 400.0 7.734 7.734 0.807 -0.000 0.000 0.000 3/24336 410.0 7.537 7.537 0.788 -0.000 0.000 0.000 3/24336 420.0 7.349 7.349 0.769 -0.000 0.000 0.000 3/24336 430.0 7.172 7.172 0.752 -0.000 0.000 0.000 3/24336 440.0 7.002 7.002 0.735 -0.000 0.000 0.000 3/24336 450.0 6.841 6.841 0.719 -0.000 0.000 0.000 3/24336 460.0 6.687 6.687 0.704 -0.000 0.000 0.000 3/24336 470.0 6.540 6.540 0.689 -0.000 0.000 0.000 3/24336 480.0 6.400 6.400 0.675 -0.000 0.000 0.000 3/24336 490.0 6.265 6.265 0.661 -0.000 0.000 0.000 3/24336 500.0 6.137 6.137 0.648 -0.000 0.000 0.000 3/24336 510.0 6.013 6.013 0.636 -0.000 0.000 0.000 3/24336 520.0 5.894 5.894 0.624 -0.000 0.000 0.000 3/24336 530.0 5.781 5.781 0.612 -0.000 0.000 0.000 3/24336 540.0 5.671 5.671 0.601 -0.000 0.000 0.000 3/24336 550.0 5.566 5.566 0.590 -0.000 0.000 0.000 3/24336 560.0 5.464 5.464 0.580 -0.000 0.000 0.000 3/24336 570.0 5.366 5.366 0.570 -0.000 0.000 0.000 3/24336 580.0 5.272 5.272 0.560 -0.000 0.000 0.000 3/24336 590.0 5.181 5.181 0.551 -0.000 0.000 0.000 3/24336 600.0 5.093 5.093 0.542 -0.000 0.000 0.000 3/24336 610.0 5.008 5.008 0.533 -0.000 0.000 0.000 3/24336 620.0 4.926 4.926 0.525 -0.000 0.000 0.000 3/24336 630.0 4.847 4.847 0.517 -0.000 0.000 0.000 3/24336 640.0 4.770 4.770 0.509 -0.000 0.000 0.000 3/24336 650.0 4.695 4.695 0.501 -0.000 0.000 0.000 3/24336 660.0 4.623 4.623 0.494 -0.000 0.000 0.000 3/24336 670.0 4.553 4.553 0.486 -0.000 0.000 0.000 3/24336 680.0 4.485 4.485 0.479 -0.000 0.000 0.000 3/24336 690.0 4.420 4.420 0.473 -0.000 0.000 0.000 3/24336 700.0 4.356 4.356 0.466 -0.000 0.000 0.000 3/24336 710.0 4.294 4.294 0.459 -0.000 0.000 0.000 3/24336 720.0 4.233 4.233 0.453 -0.000 0.000 0.000 3/24336 730.0 4.175 4.175 0.447 -0.000 0.000 0.000 3/24336 740.0 4.118 4.118 0.441 -0.000 0.000 0.000 3/24336 750.0 4.062 4.062 0.435 -0.000 0.000 0.000 3/24336 760.0 4.008 4.008 0.430 -0.000 0.000 0.000 3/24336 770.0 3.956 3.956 0.424 -0.000 0.000 0.000 3/24336 780.0 3.905 3.905 0.419 -0.000 0.000 0.000 3/24336 790.0 3.855 3.855 0.414 -0.000 0.000 0.000 3/24336 800.0 3.806 3.806 0.409 -0.000 0.000 0.000 3/24336 810.0 3.759 3.759 0.404 -0.000 0.000 0.000 3/24336 820.0 3.713 3.713 0.399 -0.000 0.000 0.000 3/24336 830.0 3.668 3.668 0.394 -0.000 0.000 0.000 3/24336 840.0 3.624 3.624 0.389 -0.000 0.000 0.000 3/24336 850.0 3.581 3.581 0.385 -0.000 0.000 0.000 3/24336 860.0 3.539 3.539 0.381 -0.000 0.000 0.000 3/24336 870.0 3.498 3.498 0.376 -0.000 0.000 0.000 3/24336 880.0 3.458 3.458 0.372 -0.000 0.000 0.000 3/24336 890.0 3.419 3.419 0.368 -0.000 0.000 0.000 3/24336 900.0 3.381 3.381 0.364 -0.000 0.000 0.000 3/24336 910.0 3.343 3.343 0.360 -0.000 0.000 0.000 3/24336 920.0 3.307 3.307 0.356 -0.000 0.000 0.000 3/24336 930.0 3.271 3.271 0.352 -0.000 0.000 0.000 3/24336 940.0 3.236 3.236 0.349 -0.000 0.000 0.000 3/24336 950.0 3.202 3.202 0.345 -0.000 0.000 0.000 3/24336 960.0 3.168 3.168 0.341 -0.000 0.000 0.000 3/24336 970.0 3.136 3.136 0.338 -0.000 0.000 0.000 3/24336 980.0 3.103 3.103 0.335 -0.000 0.000 0.000 3/24336 990.0 3.072 3.072 0.331 -0.000 0.000 0.000 3/24336 1000.0 3.041 3.041 0.328 -0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:48:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|