----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:09:03]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.296044340000000 2.296044340000000 5.167008520000000 b 2.296044340000000 -2.296044340000000 5.167008520000000 c 2.296044340000000 2.296044340000000 -5.167008520000000 Atomic positions (fractional): *1 O 0.72113467874891 0.72113467874891 0.00000000000000 15.999 2 O 0.47113467874891 0.97113467874891 0.50000000000000 15.999 3 O 0.27886532125109 0.27886532125109 0.00000000000000 15.999 4 O 0.02886532125109 0.52886532125109 0.50000000000000 15.999 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 *7 Tb 0.25000000000000 0.75000000000000 0.50000000000000 158.925 8 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.592088680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.592088680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.334017040000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.22113467874891 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.47113467874891 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.27886532125109 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.02886532125109 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.72113467874891 15.999 > 1 6 O 0.00000000000000 0.50000000000000 0.97113467874891 15.999 > 2 7 O 0.50000000000000 0.50000000000000 0.77886532125109 15.999 > 3 8 O 0.00000000000000 0.50000000000000 0.52886532125109 15.999 > 4 *9 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 10 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 6 11 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 12 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 6 *13 Tb 0.50000000000000 0.00000000000000 0.25000000000000 158.925 > 7 14 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 8 15 Tb 0.00000000000000 0.50000000000000 0.75000000000000 158.925 > 7 16 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.776266039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.776266039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.334017040000001 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.22113467874891 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.22113467874891 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.22113467874891 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.22113467874891 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.22113467874891 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.22113467874891 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.22113467874891 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.22113467874891 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.22113467874891 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.47113467874891 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.47113467874891 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.47113467874891 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.47113467874891 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.47113467874891 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.47113467874891 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.47113467874891 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.47113467874891 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.47113467874891 15.999 > 2 19 O 0.00000000000000 0.00000000000000 0.27886532125109 15.999 > 3 20 O 0.33333333333333 0.00000000000000 0.27886532125109 15.999 > 3 21 O 0.66666666666667 0.00000000000000 0.27886532125109 15.999 > 3 22 O 0.00000000000000 0.33333333333333 0.27886532125109 15.999 > 3 23 O 0.33333333333333 0.33333333333333 0.27886532125109 15.999 > 3 24 O 0.66666666666667 0.33333333333333 0.27886532125109 15.999 > 3 25 O 0.00000000000000 0.66666666666667 0.27886532125109 15.999 > 3 26 O 0.33333333333333 0.66666666666667 0.27886532125109 15.999 > 3 27 O 0.66666666666667 0.66666666666667 0.27886532125109 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.02886532125109 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.02886532125109 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.02886532125109 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.02886532125109 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.02886532125109 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.02886532125109 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.02886532125109 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.02886532125109 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.02886532125109 15.999 > 4 37 O 0.00000000000000 0.00000000000000 0.72113467874891 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.72113467874891 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.72113467874891 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.72113467874891 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.72113467874891 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.72113467874891 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.72113467874891 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.72113467874891 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.72113467874891 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.97113467874891 15.999 > 2 47 O 0.33333333333333 0.16666666666667 0.97113467874891 15.999 > 2 48 O 0.66666666666667 0.16666666666667 0.97113467874891 15.999 > 2 49 O 0.00000000000000 0.50000000000000 0.97113467874891 15.999 > 2 50 O 0.33333333333333 0.50000000000000 0.97113467874891 15.999 > 2 51 O 0.66666666666667 0.50000000000000 0.97113467874891 15.999 > 2 52 O 0.00000000000000 0.83333333333333 0.97113467874891 15.999 > 2 53 O 0.33333333333333 0.83333333333333 0.97113467874891 15.999 > 2 54 O 0.66666666666667 0.83333333333333 0.97113467874891 15.999 > 2 55 O 0.16666666666667 0.16666666666667 0.77886532125109 15.999 > 3 56 O 0.50000000000000 0.16666666666667 0.77886532125109 15.999 > 3 57 O 0.83333333333333 0.16666666666667 0.77886532125109 15.999 > 3 58 O 0.16666666666667 0.50000000000000 0.77886532125109 15.999 > 3 59 O 0.50000000000000 0.50000000000000 0.77886532125109 15.999 > 3 60 O 0.83333333333333 0.50000000000000 0.77886532125109 15.999 > 3 61 O 0.16666666666667 0.83333333333333 0.77886532125109 15.999 > 3 62 O 0.50000000000000 0.83333333333333 0.77886532125109 15.999 > 3 63 O 0.83333333333333 0.83333333333333 0.77886532125109 15.999 > 3 64 O 0.00000000000000 0.16666666666667 0.52886532125109 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.52886532125109 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.52886532125109 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.52886532125109 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.52886532125109 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.52886532125109 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.52886532125109 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.52886532125109 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.52886532125109 15.999 > 4 *73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 74 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 5 75 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 5 76 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 5 77 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 5 78 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 5 79 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 5 80 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 5 81 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 5 82 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 6 83 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 6 84 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 6 85 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 6 86 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 6 87 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 6 88 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 6 89 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 6 90 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 6 91 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 5 92 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 5 93 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 5 94 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 5 95 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 96 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 5 97 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 5 98 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 5 99 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 5 100 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 6 101 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 6 102 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 6 103 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 6 104 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 6 105 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 6 106 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 6 107 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 6 108 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 6 *109 Tb 0.16666666666667 0.00000000000000 0.25000000000000 158.925 > 7 110 Tb 0.50000000000000 0.00000000000000 0.25000000000000 158.925 > 7 111 Tb 0.83333333333333 0.00000000000000 0.25000000000000 158.925 > 7 112 Tb 0.16666666666667 0.33333333333333 0.25000000000000 158.925 > 7 113 Tb 0.50000000000000 0.33333333333333 0.25000000000000 158.925 > 7 114 Tb 0.83333333333333 0.33333333333333 0.25000000000000 158.925 > 7 115 Tb 0.16666666666667 0.66666666666667 0.25000000000000 158.925 > 7 116 Tb 0.50000000000000 0.66666666666667 0.25000000000000 158.925 > 7 117 Tb 0.83333333333333 0.66666666666667 0.25000000000000 158.925 > 7 118 Tb 0.16666666666667 0.16666666666667 0.00000000000000 158.925 > 8 119 Tb 0.50000000000000 0.16666666666667 0.00000000000000 158.925 > 8 120 Tb 0.83333333333333 0.16666666666667 0.00000000000000 158.925 > 8 121 Tb 0.16666666666667 0.50000000000000 0.00000000000000 158.925 > 8 122 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 8 123 Tb 0.83333333333333 0.50000000000000 0.00000000000000 158.925 > 8 124 Tb 0.16666666666667 0.83333333333333 0.00000000000000 158.925 > 8 125 Tb 0.50000000000000 0.83333333333333 0.00000000000000 158.925 > 8 126 Tb 0.83333333333333 0.83333333333333 0.00000000000000 158.925 > 8 127 Tb 0.00000000000000 0.16666666666667 0.75000000000000 158.925 > 7 128 Tb 0.33333333333333 0.16666666666667 0.75000000000000 158.925 > 7 129 Tb 0.66666666666667 0.16666666666667 0.75000000000000 158.925 > 7 130 Tb 0.00000000000000 0.50000000000000 0.75000000000000 158.925 > 7 131 Tb 0.33333333333333 0.50000000000000 0.75000000000000 158.925 > 7 132 Tb 0.66666666666667 0.50000000000000 0.75000000000000 158.925 > 7 133 Tb 0.00000000000000 0.83333333333333 0.75000000000000 158.925 > 7 134 Tb 0.33333333333333 0.83333333333333 0.75000000000000 158.925 > 7 135 Tb 0.66666666666667 0.83333333333333 0.75000000000000 158.925 > 7 136 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 8 137 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 8 138 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 8 139 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 8 140 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 8 141 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 8 142 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 8 143 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 8 144 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8225851 0.0000000 0.0000000 0.0000000 3.8225851 0.0000000 0.0000000 0.0000000 3.8870538 -------------------------- Born effective charges -------------------------- 1 O -1.3989214 0.0000000 0.0000000 0.0000000 -3.4079533 0.0000000 0.0000000 0.0000000 -2.3955116 2 O -3.4079533 0.0000000 0.0000000 0.0000000 -1.3989214 0.0000000 0.0000000 0.0000000 -2.3955116 3 O -3.4079533 0.0000000 0.0000000 0.0000000 -1.3989214 0.0000000 0.0000000 0.0000000 -2.3955116 4 O -1.3989214 0.0000000 0.0000000 0.0000000 -3.4079533 0.0000000 0.0000000 0.0000000 -2.3955116 5 Na 0.9957483 0.0000000 0.0000000 0.0000000 0.9957483 0.0000000 0.0000000 0.0000000 1.0811855 6 Na 0.9957483 0.0000000 0.0000000 0.0000000 0.9957483 0.0000000 0.0000000 0.0000000 1.0811855 7 Tb 3.8111263 0.0000000 0.0000000 0.0000000 3.8111263 0.0000000 0.0000000 0.0000000 3.7098376 8 Tb 3.8111263 0.0000000 0.0000000 0.0000000 3.8111263 0.0000000 0.0000000 0.0000000 3.7098376 ---------------------------------------------------------------------------- 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: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.362 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.370 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), 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 2026-01-07 22:09:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:09:09]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.296044340000000 2.296044340000000 5.167008520000000 b 2.296044340000000 -2.296044340000000 5.167008520000000 c 2.296044340000000 2.296044340000000 -5.167008520000000 Atomic positions (fractional): 1 O 0.72113467874891 0.72113467874891 0.00000000000000 15.999 2 O 0.47113467874891 0.97113467874891 0.50000000000000 15.999 3 O 0.27886532125109 0.27886532125109 0.00000000000000 15.999 4 O 0.02886532125109 0.52886532125109 0.50000000000000 15.999 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 7 Tb 0.25000000000000 0.75000000000000 0.50000000000000 158.925 8 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.776266039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.776266039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.334017040000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.22113467874891 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.22113467874891 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.22113467874891 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.22113467874891 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.22113467874891 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.22113467874891 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.22113467874891 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.22113467874891 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.22113467874891 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.47113467874891 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.47113467874891 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.47113467874891 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.47113467874891 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.47113467874891 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.47113467874891 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.47113467874891 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.47113467874891 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.47113467874891 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.27886532125109 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.27886532125109 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.27886532125109 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.27886532125109 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.27886532125109 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.27886532125109 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.27886532125109 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.27886532125109 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.27886532125109 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.02886532125109 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.02886532125109 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.02886532125109 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.02886532125109 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.02886532125109 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.02886532125109 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.02886532125109 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.02886532125109 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.02886532125109 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.72113467874891 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.72113467874891 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.72113467874891 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.72113467874891 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.72113467874891 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.72113467874891 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.72113467874891 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.72113467874891 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.72113467874891 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.97113467874891 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.97113467874891 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.97113467874891 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.97113467874891 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.97113467874891 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.97113467874891 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.97113467874891 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.97113467874891 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.97113467874891 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.77886532125109 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.77886532125109 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.77886532125109 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.77886532125109 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.77886532125109 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.77886532125109 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.77886532125109 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.77886532125109 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.77886532125109 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.52886532125109 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.52886532125109 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.52886532125109 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.52886532125109 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.52886532125109 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.52886532125109 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.52886532125109 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.52886532125109 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.52886532125109 15.999 > 28 73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 73 75 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 73 76 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 73 77 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 73 78 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 73 79 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 73 80 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 73 81 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 73 82 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 82 83 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 82 84 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 82 85 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 82 86 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 82 87 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 82 88 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 82 89 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 82 90 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 82 91 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 73 92 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 73 93 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 73 94 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 73 95 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 73 96 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 73 97 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 73 98 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 73 99 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 73 100 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 82 101 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 82 102 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 82 103 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 82 104 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 82 105 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 82 106 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 82 107 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 82 108 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 82 109 Tb 0.16666666666667 0.00000000000000 0.25000000000000 158.925 > 109 110 Tb 0.50000000000000 0.00000000000000 0.25000000000000 158.925 > 109 111 Tb 0.83333333333333 0.00000000000000 0.25000000000000 158.925 > 109 112 Tb 0.16666666666667 0.33333333333333 0.25000000000000 158.925 > 109 113 Tb 0.50000000000000 0.33333333333333 0.25000000000000 158.925 > 109 114 Tb 0.83333333333333 0.33333333333333 0.25000000000000 158.925 > 109 115 Tb 0.16666666666667 0.66666666666667 0.25000000000000 158.925 > 109 116 Tb 0.50000000000000 0.66666666666667 0.25000000000000 158.925 > 109 117 Tb 0.83333333333333 0.66666666666667 0.25000000000000 158.925 > 109 118 Tb 0.16666666666667 0.16666666666667 0.00000000000000 158.925 > 118 119 Tb 0.50000000000000 0.16666666666667 0.00000000000000 158.925 > 118 120 Tb 0.83333333333333 0.16666666666667 0.00000000000000 158.925 > 118 121 Tb 0.16666666666667 0.50000000000000 0.00000000000000 158.925 > 118 122 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 118 123 Tb 0.83333333333333 0.50000000000000 0.00000000000000 158.925 > 118 124 Tb 0.16666666666667 0.83333333333333 0.00000000000000 158.925 > 118 125 Tb 0.50000000000000 0.83333333333333 0.00000000000000 158.925 > 118 126 Tb 0.83333333333333 0.83333333333333 0.00000000000000 158.925 > 118 127 Tb 0.00000000000000 0.16666666666667 0.75000000000000 158.925 > 109 128 Tb 0.33333333333333 0.16666666666667 0.75000000000000 158.925 > 109 129 Tb 0.66666666666667 0.16666666666667 0.75000000000000 158.925 > 109 130 Tb 0.00000000000000 0.50000000000000 0.75000000000000 158.925 > 109 131 Tb 0.33333333333333 0.50000000000000 0.75000000000000 158.925 > 109 132 Tb 0.66666666666667 0.50000000000000 0.75000000000000 158.925 > 109 133 Tb 0.00000000000000 0.83333333333333 0.75000000000000 158.925 > 109 134 Tb 0.33333333333333 0.83333333333333 0.75000000000000 158.925 > 109 135 Tb 0.66666666666667 0.83333333333333 0.75000000000000 158.925 > 109 136 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 118 137 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 118 138 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 118 139 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 118 140 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 118 141 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 118 142 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 118 143 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 118 144 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8225851 0.0000000 0.0000000 0.0000000 3.8225851 0.0000000 0.0000000 0.0000000 3.8870538 -------------------------- Born effective charges -------------------------- 1 O -1.3989214 0.0000000 0.0000000 0.0000000 -3.4079533 0.0000000 0.0000000 0.0000000 -2.3955116 2 O -3.4079533 0.0000000 0.0000000 0.0000000 -1.3989214 0.0000000 0.0000000 0.0000000 -2.3955116 3 O -3.4079533 0.0000000 0.0000000 0.0000000 -1.3989214 0.0000000 0.0000000 0.0000000 -2.3955116 4 O -1.3989214 0.0000000 0.0000000 0.0000000 -3.4079533 0.0000000 0.0000000 0.0000000 -2.3955116 5 Na 0.9957483 0.0000000 0.0000000 0.0000000 0.9957483 0.0000000 0.0000000 0.0000000 1.0811855 6 Na 0.9957483 0.0000000 0.0000000 0.0000000 0.9957483 0.0000000 0.0000000 0.0000000 1.0811855 7 Tb 3.8111263 0.0000000 0.0000000 0.0000000 3.8111263 0.0000000 0.0000000 0.0000000 3.7098376 8 Tb 3.8111263 0.0000000 0.0000000 0.0000000 3.8111263 0.0000000 0.0000000 0.0000000 3.7098376 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 2026-01-07 22:09:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:09:18]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.296044340000000 2.296044340000000 5.167008520000000 b 2.296044340000000 -2.296044340000000 5.167008520000000 c 2.296044340000000 2.296044340000000 -5.167008520000000 Atomic positions (fractional): 1 O 0.72113467874891 0.72113467874891 0.00000000000000 15.999 2 O 0.47113467874891 0.97113467874891 0.50000000000000 15.999 3 O 0.27886532125109 0.27886532125109 0.00000000000000 15.999 4 O 0.02886532125109 0.52886532125109 0.50000000000000 15.999 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 7 Tb 0.25000000000000 0.75000000000000 0.50000000000000 158.925 8 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.776266039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.776266039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.334017040000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.22113467874891 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.22113467874891 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.22113467874891 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.22113467874891 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.22113467874891 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.22113467874891 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.22113467874891 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.22113467874891 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.22113467874891 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.47113467874891 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.47113467874891 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.47113467874891 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.47113467874891 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.47113467874891 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.47113467874891 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.47113467874891 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.47113467874891 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.47113467874891 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.27886532125109 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.27886532125109 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.27886532125109 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.27886532125109 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.27886532125109 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.27886532125109 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.27886532125109 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.27886532125109 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.27886532125109 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.02886532125109 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.02886532125109 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.02886532125109 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.02886532125109 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.02886532125109 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.02886532125109 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.02886532125109 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.02886532125109 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.02886532125109 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.72113467874891 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.72113467874891 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.72113467874891 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.72113467874891 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.72113467874891 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.72113467874891 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.72113467874891 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.72113467874891 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.72113467874891 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.97113467874891 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.97113467874891 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.97113467874891 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.97113467874891 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.97113467874891 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.97113467874891 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.97113467874891 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.97113467874891 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.97113467874891 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.77886532125109 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.77886532125109 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.77886532125109 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.77886532125109 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.77886532125109 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.77886532125109 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.77886532125109 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.77886532125109 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.77886532125109 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.52886532125109 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.52886532125109 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.52886532125109 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.52886532125109 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.52886532125109 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.52886532125109 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.52886532125109 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.52886532125109 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.52886532125109 15.999 > 28 73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 73 75 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 73 76 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 73 77 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 73 78 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 73 79 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 73 80 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 73 81 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 73 82 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 82 83 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 82 84 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 82 85 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 82 86 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 82 87 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 82 88 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 82 89 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 82 90 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 82 91 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 73 92 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 73 93 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 73 94 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 73 95 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 73 96 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 73 97 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 73 98 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 73 99 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 73 100 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 82 101 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 82 102 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 82 103 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 82 104 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 82 105 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 82 106 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 82 107 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 82 108 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 82 109 Tb 0.16666666666667 0.00000000000000 0.25000000000000 158.925 > 109 110 Tb 0.50000000000000 0.00000000000000 0.25000000000000 158.925 > 109 111 Tb 0.83333333333333 0.00000000000000 0.25000000000000 158.925 > 109 112 Tb 0.16666666666667 0.33333333333333 0.25000000000000 158.925 > 109 113 Tb 0.50000000000000 0.33333333333333 0.25000000000000 158.925 > 109 114 Tb 0.83333333333333 0.33333333333333 0.25000000000000 158.925 > 109 115 Tb 0.16666666666667 0.66666666666667 0.25000000000000 158.925 > 109 116 Tb 0.50000000000000 0.66666666666667 0.25000000000000 158.925 > 109 117 Tb 0.83333333333333 0.66666666666667 0.25000000000000 158.925 > 109 118 Tb 0.16666666666667 0.16666666666667 0.00000000000000 158.925 > 118 119 Tb 0.50000000000000 0.16666666666667 0.00000000000000 158.925 > 118 120 Tb 0.83333333333333 0.16666666666667 0.00000000000000 158.925 > 118 121 Tb 0.16666666666667 0.50000000000000 0.00000000000000 158.925 > 118 122 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 118 123 Tb 0.83333333333333 0.50000000000000 0.00000000000000 158.925 > 118 124 Tb 0.16666666666667 0.83333333333333 0.00000000000000 158.925 > 118 125 Tb 0.50000000000000 0.83333333333333 0.00000000000000 158.925 > 118 126 Tb 0.83333333333333 0.83333333333333 0.00000000000000 158.925 > 118 127 Tb 0.00000000000000 0.16666666666667 0.75000000000000 158.925 > 109 128 Tb 0.33333333333333 0.16666666666667 0.75000000000000 158.925 > 109 129 Tb 0.66666666666667 0.16666666666667 0.75000000000000 158.925 > 109 130 Tb 0.00000000000000 0.50000000000000 0.75000000000000 158.925 > 109 131 Tb 0.33333333333333 0.50000000000000 0.75000000000000 158.925 > 109 132 Tb 0.66666666666667 0.50000000000000 0.75000000000000 158.925 > 109 133 Tb 0.00000000000000 0.83333333333333 0.75000000000000 158.925 > 109 134 Tb 0.33333333333333 0.83333333333333 0.75000000000000 158.925 > 109 135 Tb 0.66666666666667 0.83333333333333 0.75000000000000 158.925 > 109 136 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 118 137 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 118 138 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 118 139 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 118 140 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 118 141 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 118 142 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 118 143 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 118 144 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8225851 0.0000000 0.0000000 0.0000000 3.8225851 0.0000000 0.0000000 0.0000000 3.8870538 -------------------------- Born effective charges -------------------------- 1 O -1.3989214 0.0000000 0.0000000 0.0000000 -3.4079533 0.0000000 0.0000000 0.0000000 -2.3955116 2 O -3.4079533 0.0000000 0.0000000 0.0000000 -1.3989214 0.0000000 0.0000000 0.0000000 -2.3955116 3 O -3.4079533 0.0000000 0.0000000 0.0000000 -1.3989214 0.0000000 0.0000000 0.0000000 -2.3955116 4 O -1.3989214 0.0000000 0.0000000 0.0000000 -3.4079533 0.0000000 0.0000000 0.0000000 -2.3955116 5 Na 0.9957483 0.0000000 0.0000000 0.0000000 0.9957483 0.0000000 0.0000000 0.0000000 1.0811855 6 Na 0.9957483 0.0000000 0.0000000 0.0000000 0.9957483 0.0000000 0.0000000 0.0000000 1.0811855 7 Tb 3.8111263 0.0000000 0.0000000 0.0000000 3.8111263 0.0000000 0.0000000 0.0000000 3.7098376 8 Tb 3.8111263 0.0000000 0.0000000 0.0000000 3.8111263 0.0000000 0.0000000 0.0000000 3.7098376 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] 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: 0.87, Number of G-points: 293, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 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 2.301 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 -0.000) 0.000 5.967 ( 0.000 0.000 -0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.505 ( -0.000 0.000 -0.000) 0.000 6.638 ( -0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 8.876 ( 0.000 0.000 -0.000) 0.000 9.085 ( -0.000 0.000 0.000) 0.000 9.085 ( -0.000 0.000 -0.000) 0.000 10.150 ( 0.000 -0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 11.235 ( -0.000 0.000 -0.000) 0.000 11.235 ( -0.000 -0.000 0.000) 0.000 11.777 ( 0.000 0.000 -0.000) 0.000 11.777 ( 0.000 -0.000 -0.000) 0.000 12.104 ( 0.000 -0.000 0.000) 0.000 12.169 ( 0.000 -0.000 0.000) 0.000 12.600 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 19.143 19.143 0.000) 27.072 0.862 ( 21.709 21.709 0.000) 30.701 1.651 ( 39.951 39.951 0.000) 56.499 2.218 ( -3.410 -3.410 0.000) 4.822 3.367 ( 2.035 2.035 0.000) 2.877 3.579 ( 5.943 5.943 0.000) 8.404 3.682 ( 10.398 10.398 0.000) 14.705 5.882 ( -3.829 -3.829 0.000) 5.416 6.639 ( 6.462 6.462 0.000) 9.138 6.736 ( 10.985 10.985 0.000) 15.536 6.860 ( 10.729 10.729 0.000) 15.173 7.106 ( -1.268 -1.268 0.000) 1.793 8.886 ( 0.613 0.613 0.000) 0.867 9.211 ( 6.501 6.501 0.000) 9.194 10.111 ( -2.351 -2.351 0.000) 3.325 10.207 ( 3.064 3.064 0.000) 4.334 11.113 ( -6.103 -6.103 0.000) 8.632 11.184 ( -17.847 -17.847 0.000) 25.239 11.202 ( -1.613 -1.613 0.000) 2.281 11.850 ( 3.711 3.711 0.000) 5.248 12.046 ( -2.985 -2.985 0.000) 4.222 12.284 ( 5.534 5.534 0.000) 7.826 13.385 ( 27.604 27.604 0.000) 39.037 16.786 ( -3.241 -3.241 0.000) 4.584 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 11.436 11.436 0.000) 16.172 1.703 ( 20.084 20.084 0.000) 28.403 2.102 ( -1.429 -1.429 0.000) 2.021 3.082 ( 31.117 31.117 0.000) 44.006 3.525 ( 6.135 6.135 0.000) 8.676 3.867 ( 8.181 8.181 0.000) 11.569 4.119 ( 9.950 9.950 0.000) 14.072 5.695 ( -5.343 -5.343 0.000) 7.556 6.978 ( 10.150 10.150 0.000) 14.355 7.077 ( 0.738 0.738 0.000) 1.044 7.287 ( 15.628 15.628 0.000) 22.101 7.417 ( 15.957 15.957 0.000) 22.567 8.940 ( 2.233 2.233 0.000) 3.158 9.586 ( 11.065 11.065 0.000) 15.648 9.933 ( -6.744 -6.744 0.000) 9.538 10.375 ( 2.696 2.696 0.000) 3.813 10.670 ( -4.621 -4.621 0.000) 6.535 10.788 ( -8.816 -8.816 0.000) 12.468 11.112 ( -2.885 -2.885 0.000) 4.080 11.870 ( -5.692 -5.692 0.000) 8.050 12.059 ( 6.413 6.413 0.000) 9.070 12.561 ( 7.580 7.580 0.000) 10.720 14.517 ( 28.619 28.619 0.000) 40.473 16.693 ( -0.365 -0.365 0.000) 0.516 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 5.633 5.633 0.000) 7.966 2.022 ( 0.182 0.182 0.000) 0.257 2.525 ( 18.150 18.150 0.000) 25.668 3.821 ( 7.826 7.826 0.000) 11.067 4.019 ( 15.489 15.489 0.000) 21.905 4.212 ( 9.233 9.233 0.000) 13.057 4.389 ( 3.433 3.433 0.000) 4.854 5.482 ( -4.971 -4.971 0.000) 7.031 7.248 ( 8.624 8.624 0.000) 12.196 7.419 ( 12.032 12.032 0.000) 17.016 7.895 ( 14.316 14.316 0.000) 20.246 7.997 ( 12.123 12.123 0.000) 17.145 9.037 ( 1.362 1.362 0.000) 1.926 9.621 ( -7.353 -7.353 0.000) 10.399 9.688 ( -9.935 -9.935 0.000) 14.051 10.268 ( -2.996 -2.996 0.000) 4.237 10.749 ( 8.041 8.041 0.000) 11.372 10.958 ( 13.206 13.206 0.000) 18.676 10.971 ( -4.298 -4.298 0.000) 6.078 11.657 ( -2.843 -2.843 0.000) 4.021 12.315 ( 5.976 5.976 0.000) 8.452 12.804 ( 3.815 3.815 0.000) 5.395 15.598 ( 25.418 25.418 0.000) 35.946 16.808 ( 6.074 6.074 0.000) 8.589 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 2.845 2.845 0.000) 4.024 2.036 ( 0.449 0.449 0.000) 0.635 3.178 ( 14.459 14.459 0.000) 20.449 4.044 ( 2.260 2.260 0.000) 3.196 4.346 ( 2.589 2.589 0.000) 3.661 4.421 ( -1.074 -1.074 0.000) 1.520 4.601 ( 10.396 10.396 0.000) 14.703 5.338 ( -2.095 -2.095 0.000) 2.963 7.731 ( 14.356 14.356 0.000) 20.303 7.916 ( 12.587 12.587 0.000) 17.801 8.315 ( 3.343 3.343 0.000) 4.728 8.361 ( 8.442 8.442 0.000) 11.939 8.862 ( -9.383 -9.383 0.000) 13.270 9.143 ( -13.195 -13.195 0.000) 18.660 9.577 ( 5.207 5.207 0.000) 7.364 10.229 ( 0.808 0.808 0.000) 1.143 10.770 ( -5.807 -5.807 0.000) 8.212 10.783 ( -8.012 -8.012 0.000) 11.330 11.537 ( 15.250 15.250 0.000) 21.567 11.911 ( 13.369 13.369 0.000) 18.906 12.502 ( 3.205 3.205 0.000) 4.533 12.822 ( -3.003 -3.003 0.000) 4.247 16.487 ( 18.985 18.985 0.000) 26.849 17.098 ( 7.085 7.085 0.000) 10.019 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 1.187 1.187 0.000) 1.679 2.045 ( -0.087 -0.087 0.000) 0.123 3.662 ( 10.062 10.062 0.000) 14.229 3.973 ( -5.360 -5.360 0.000) 7.580 4.360 ( -0.504 -0.504 0.000) 0.713 4.367 ( -1.028 -1.028 0.000) 1.454 5.004 ( 9.139 9.139 0.000) 12.925 5.258 ( -3.411 -3.411 0.000) 4.824 8.257 ( 10.814 10.814 0.000) 15.294 8.288 ( 2.379 2.379 0.000) 3.364 8.292 ( -1.842 -1.842 0.000) 2.605 8.509 ( -1.381 -1.381 0.000) 1.953 8.591 ( 0.664 0.664 0.000) 0.939 8.791 ( -5.889 -5.889 0.000) 8.329 9.895 ( 10.108 10.108 0.000) 14.294 10.324 ( 3.963 3.963 0.000) 5.604 10.348 ( -12.203 -12.203 0.000) 17.257 10.529 ( -6.025 -6.025 0.000) 8.521 12.117 ( 13.548 13.548 0.000) 19.160 12.370 ( 8.218 8.218 0.000) 11.622 12.548 ( -1.201 -1.201 0.000) 1.699 12.576 ( -9.220 -9.220 0.000) 13.040 17.067 ( 9.956 9.956 0.000) 14.080 17.260 ( 0.109 0.109 0.000) 0.154 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -23.966 2.984) 24.151 1.388 ( 0.000 -26.731 -11.642) 29.156 2.158 ( 0.000 -23.746 -18.255) 29.952 2.590 ( 0.000 0.231 -23.676) 23.678 3.509 ( 0.000 -14.273 -1.883) 14.396 3.611 ( -0.000 -7.959 3.069) 8.530 3.901 ( 0.000 -19.114 2.400) 19.264 5.787 ( -0.000 4.178 4.485) 6.130 6.461 ( -0.000 -4.408 10.248) 11.156 6.854 ( 0.000 -3.125 -9.597) 10.093 6.949 ( 0.000 -22.159 5.951) 22.944 7.391 ( 0.000 -15.837 3.438) 16.206 9.013 ( 0.000 0.590 -9.611) 9.629 9.108 ( 0.000 -0.950 -0.471) 1.061 10.032 ( -0.000 5.503 0.364) 5.515 10.319 ( 0.000 -7.845 -0.497) 7.861 10.802 ( -0.000 12.881 18.480) 22.526 10.974 ( -0.000 13.194 1.921) 13.333 11.104 ( -0.000 1.714 7.487) 7.681 11.776 ( 0.000 3.744 -5.806) 6.909 12.026 ( 0.000 3.866 -3.252) 5.052 12.308 ( -0.000 -8.845 6.333) 10.878 13.997 ( 0.000 -39.307 -9.317) 40.396 16.591 ( -0.000 -6.725 18.609) 19.787 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 16.855 -16.855 -6.854) 24.802 1.024 ( 15.865 -15.865 -16.361) 27.768 1.819 ( 31.362 -31.362 -19.729) 48.543 2.689 ( -11.516 11.516 -29.958) 34.098 3.369 ( 1.825 -1.825 0.044) 2.581 3.566 ( 5.878 -5.878 1.402) 8.430 3.655 ( 10.134 -10.134 2.595) 14.565 5.830 ( -3.087 3.087 5.485) 7.010 6.566 ( 6.916 -6.916 8.882) 13.212 6.581 ( 11.234 -11.234 10.643) 19.123 7.003 ( 10.049 -10.049 -9.369) 17.022 7.026 ( 3.312 -3.312 2.290) 5.213 9.002 ( -0.838 0.838 -9.199) 9.275 9.227 ( 7.039 -7.039 -1.597) 10.082 10.115 ( -2.248 2.248 -0.388) 3.203 10.204 ( 2.358 -2.358 0.523) 3.375 10.914 ( -11.911 11.911 16.974) 23.913 11.121 ( -0.755 0.755 8.142) 8.212 11.150 ( -9.950 9.950 4.642) 14.818 11.849 ( 2.292 -2.292 -0.680) 3.312 12.078 ( 1.100 -1.100 -3.098) 3.467 12.191 ( 5.577 -5.577 9.224) 12.136 13.551 ( 22.361 -22.361 -15.578) 35.252 16.439 ( 8.929 -8.929 25.471) 28.430 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 19.104 6.577 6.950) 21.366 1.882 ( 20.678 1.340 -4.280) 21.159 2.285 ( 2.003 -2.767 -18.758) 19.066 3.003 ( 8.749 20.883 -11.959) 25.606 3.835 ( 8.049 6.358 2.599) 10.581 3.938 ( 24.886 0.220 -1.658) 24.942 4.281 ( 17.546 -0.752 3.226) 17.856 5.680 ( -3.248 -3.217 0.755) 4.634 6.674 ( 1.461 13.256 7.624) 15.361 7.039 ( 5.282 9.096 -6.264) 12.242 7.434 ( 22.815 2.781 5.944) 23.740 7.718 ( 16.646 3.115 -1.802) 17.031 9.035 ( 2.824 0.920 -3.747) 4.781 9.388 ( 3.087 21.907 -1.594) 22.181 9.858 ( -10.052 -3.352 -0.688) 10.619 10.396 ( -2.553 -9.126 12.912) 16.017 10.588 ( 3.902 2.576 3.255) 5.697 10.652 ( -12.587 -5.184 -1.611) 13.707 11.065 ( -2.134 -0.792 3.559) 4.225 11.831 ( -3.547 11.343 -1.815) 12.022 11.898 ( -7.472 -0.142 -7.516) 10.599 12.526 ( 8.174 4.205 7.287) 11.730 14.884 ( 36.955 9.763 -5.028) 38.552 16.651 ( 2.919 -0.849 8.272) 8.813 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 6.194 -2.511 -6.625) 9.411 2.208 ( 7.562 0.123 -0.497) 7.579 2.516 ( 15.661 10.279 -4.585) 19.286 3.523 ( 2.354 19.093 -2.993) 19.469 4.119 ( 2.881 9.895 1.672) 10.440 4.320 ( 11.577 -0.124 3.147) 11.998 4.542 ( 13.113 -3.418 -1.659) 13.652 5.534 ( -2.638 -5.466 -2.425) 6.536 7.033 ( 3.213 19.440 2.238) 19.830 7.405 ( 8.662 13.160 -2.726) 15.989 7.933 ( 17.797 5.976 4.922) 19.408 8.125 ( 11.371 7.219 -3.376) 13.886 9.134 ( 4.409 0.606 1.537) 4.708 9.514 ( -13.017 -6.620 -0.920) 14.633 9.717 ( -7.115 -5.705 -3.729) 9.852 10.150 ( -1.840 -4.758 15.236) 16.067 10.499 ( -2.407 23.552 -3.118) 23.879 10.951 ( 9.538 7.527 2.909) 12.494 10.975 ( -0.417 0.073 -1.618) 1.672 11.677 ( -8.088 -1.861 -10.762) 13.590 12.094 ( -1.412 15.386 1.524) 15.526 12.735 ( 3.357 3.703 6.463) 8.170 15.764 ( 26.460 14.500 -2.898) 30.311 16.750 ( 3.032 5.240 3.491) 6.988 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -1.019 0.760 -4.695) 4.864 2.319 ( 7.797 -3.736 -14.507) 16.888 3.034 ( 10.995 12.755 10.376) 19.780 3.781 ( -2.883 6.451 9.780) 12.066 4.270 ( -4.292 7.950 -3.433) 9.665 4.484 ( 0.683 2.152 -4.008) 4.600 4.706 ( 9.369 2.249 -0.975) 9.685 5.384 ( -1.997 -4.219 -1.993) 5.075 7.531 ( 1.978 22.373 -1.473) 22.509 7.848 ( 7.134 13.884 -0.353) 15.614 8.316 ( 5.244 6.522 0.128) 8.370 8.396 ( 5.135 4.706 -1.640) 7.155 9.063 ( -1.528 -11.822 0.905) 11.954 9.127 ( -11.487 -11.554 0.531) 16.302 9.416 ( -0.841 2.541 -0.157) 2.681 10.049 ( 0.007 -3.656 17.784) 18.156 10.760 ( -5.843 -1.770 -12.785) 14.168 11.001 ( -1.052 0.688 -4.716) 4.881 11.447 ( 9.956 20.705 7.303) 24.107 11.736 ( 3.574 17.231 -8.004) 19.333 12.332 ( -2.226 11.215 1.109) 11.487 12.762 ( -3.048 -1.656 4.655) 5.805 16.466 ( 12.371 16.668 -1.343) 20.801 16.940 ( -1.706 11.021 1.507) 11.254 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -3.331 3.176 -4.152) 6.198 2.371 ( 6.106 -4.861 -18.280) 19.876 3.403 ( 2.547 9.525 17.637) 20.206 3.736 ( -2.993 -1.838 16.753) 17.117 4.314 ( -6.568 7.771 -10.933) 14.935 4.448 ( -5.353 2.125 -9.362) 10.992 4.986 ( 5.095 7.382 3.010) 9.461 5.283 ( -1.299 -3.554 -2.173) 4.363 7.882 ( -6.387 17.274 -3.435) 18.734 8.076 ( -9.734 6.932 -3.150) 12.358 8.402 ( -3.329 10.743 2.005) 11.424 8.606 ( 0.100 4.261 -0.468) 4.288 8.761 ( 4.176 -9.432 -1.479) 10.420 8.897 ( 6.867 -13.813 -3.006) 15.715 9.552 ( -0.236 7.596 13.978) 15.910 9.975 ( -2.083 -1.884 13.889) 14.170 10.621 ( -2.155 -1.793 -14.303) 14.575 10.845 ( -0.885 -6.688 -10.360) 12.363 11.997 ( 3.895 16.594 7.186) 18.498 12.208 ( 4.326 16.368 -2.883) 17.174 12.421 ( -5.082 4.897 -0.210) 7.060 12.558 ( -7.814 -7.198 2.484) 10.911 16.884 ( -3.299 15.611 1.211) 16.002 17.061 ( -7.941 10.032 -1.371) 12.867 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -0.000 -15.433 7.872) 17.325 2.435 ( 0.000 -14.527 -7.728) 16.455 2.549 ( 0.000 7.521 -10.179) 12.657 3.361 ( 0.000 -11.100 -22.566) 25.148 3.812 ( -0.000 -4.612 3.754) 5.946 4.155 ( -0.000 -7.018 14.352) 15.976 4.709 ( 0.000 -20.425 -2.490) 20.576 5.713 ( 0.000 -4.220 0.789) 4.294 6.453 ( -0.000 -2.576 5.175) 5.781 7.117 ( 0.000 -2.187 -4.451) 4.959 7.715 ( 0.000 -20.981 7.060) 22.137 8.057 ( 0.000 -14.154 -4.804) 14.947 9.051 ( -0.000 1.055 1.321) 1.690 9.166 ( 0.000 -1.046 -0.560) 1.187 9.718 ( -0.000 8.905 -0.399) 8.914 9.967 ( -0.000 17.243 10.601) 20.241 10.701 ( 0.000 -9.010 0.161) 9.011 10.791 ( 0.000 -2.766 -6.323) 6.901 10.921 ( -0.000 0.002 5.032) 5.032 11.668 ( 0.000 6.250 -4.106) 7.478 11.850 ( -0.000 5.391 0.662) 5.431 12.492 ( -0.000 -4.629 3.609) 5.869 15.587 ( 0.000 -28.311 -6.574) 29.064 16.559 ( -0.000 -3.762 7.475) 8.368 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 8.182 -15.003 6.117) 18.151 2.069 ( -1.335 -15.849 -12.969) 20.522 2.712 ( 0.772 1.122 -20.986) 21.030 3.231 ( 11.201 -7.596 -10.627) 17.207 3.778 ( 8.630 -8.422 2.369) 12.289 3.911 ( 1.241 -17.795 6.144) 18.866 4.245 ( -0.602 -21.804 -0.793) 21.826 5.631 ( -1.789 -0.597 4.879) 5.231 6.518 ( 13.514 -5.027 8.079) 16.528 7.167 ( 8.100 -3.131 -6.511) 10.854 7.271 ( 2.311 -25.059 9.726) 26.980 7.785 ( 4.868 -16.574 -4.589) 17.873 9.131 ( 1.610 4.253 -5.655) 7.256 9.431 ( 24.391 -2.354 -2.750) 24.658 9.866 ( -2.484 8.524 0.818) 8.916 10.115 ( -11.089 5.715 12.582) 17.719 10.550 ( 0.609 -5.519 1.063) 5.653 10.680 ( -3.975 7.378 -0.838) 8.422 10.975 ( 1.921 -2.437 4.859) 5.765 11.865 ( 6.692 2.186 -0.607) 7.066 11.983 ( 4.016 5.056 1.801) 6.703 12.395 ( 1.127 -7.131 2.769) 7.733 15.020 ( 8.758 -34.360 -8.761) 36.525 16.450 ( 1.510 -8.365 11.674) 14.441 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 11.658 -11.658 6.225) 17.623 1.862 ( 10.205 -10.205 -17.645) 22.796 2.691 ( 0.053 -0.053 -25.101) 25.101 3.443 ( 3.531 -3.531 6.896) 8.514 3.569 ( 22.251 -22.251 -12.406) 33.825 3.839 ( 10.319 -10.319 -0.532) 14.604 3.969 ( 8.328 -8.328 5.251) 12.896 5.615 ( -1.226 1.226 6.358) 6.590 6.708 ( 10.413 -10.413 9.146) 17.334 6.926 ( 16.253 -16.253 11.508) 25.705 7.242 ( 5.264 -5.264 -6.944) 10.180 7.651 ( 13.536 -13.536 -5.376) 19.883 9.210 ( -0.697 0.697 -11.809) 11.850 9.708 ( 9.863 -9.863 -5.877) 15.136 9.961 ( -6.587 6.587 -1.379) 9.417 9.971 ( -4.532 4.532 16.058) 17.290 10.509 ( 4.028 -4.028 2.483) 6.213 10.783 ( -5.382 5.382 0.829) 7.657 10.953 ( 1.481 -1.481 8.077) 8.344 11.924 ( 5.708 -5.708 9.004) 12.092 12.168 ( -2.752 2.752 -8.779) 9.603 12.267 ( 7.248 -7.248 9.266) 13.817 14.735 ( 24.150 -24.150 -10.552) 35.746 16.359 ( 7.130 -7.130 13.260) 16.658 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 6.384 6.781 6.097) 11.132 2.282 ( 0.318 -8.041 -2.097) 8.316 2.834 ( 5.196 11.289 -7.792) 14.668 3.491 ( 4.084 -3.431 -9.093) 10.542 3.979 ( 1.635 9.088 -4.250) 10.165 4.228 ( -0.412 3.173 13.688) 14.057 4.920 ( 6.875 -6.726 -1.843) 9.793 5.699 ( 1.060 -7.670 -1.308) 7.853 6.653 ( 0.701 16.734 1.325) 16.801 7.301 ( 2.680 12.762 -1.332) 13.108 8.084 ( 11.731 3.151 2.151) 12.336 8.259 ( 2.720 2.431 -2.466) 4.403 9.062 ( 0.352 -1.214 1.802) 2.201 9.459 ( -3.647 8.267 0.229) 9.038 9.576 ( -2.041 5.149 -0.306) 5.547 9.688 ( -8.064 17.024 3.495) 19.159 10.444 ( -0.676 -23.199 1.714) 23.272 10.946 ( 4.592 2.709 1.629) 5.575 11.036 ( 1.726 3.545 -2.231) 4.530 11.734 ( -1.415 11.712 -1.217) 11.860 11.752 ( -4.290 2.365 -4.236) 6.476 12.590 ( 1.378 3.089 4.308) 5.477 16.059 ( 12.739 5.476 -3.671) 14.343 16.610 ( -0.775 2.637 3.714) 4.620 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -8.858 0.952 -7.547) 11.676 2.463 ( 7.097 5.868 14.638) 17.293 3.084 ( 2.692 5.824 -11.606) 13.262 3.416 ( -3.306 -3.258 9.539) 10.608 4.135 ( -3.971 8.782 -8.936) 13.143 4.329 ( -4.122 9.635 4.820) 11.535 4.816 ( -2.398 -4.479 1.032) 5.185 5.523 ( -0.738 -7.484 -2.607) 7.960 7.049 ( -4.221 24.118 -1.160) 24.512 7.625 ( -0.545 15.157 1.494) 15.240 8.117 ( -16.378 5.428 -3.196) 17.548 8.370 ( -0.700 4.895 1.451) 5.153 8.986 ( 0.757 -2.362 -0.554) 2.542 9.371 ( 6.905 -7.779 0.667) 10.423 9.587 ( 1.689 -0.302 -5.952) 6.194 9.981 ( 1.271 -20.929 10.221) 23.326 10.499 ( 0.666 45.737 -0.602) 45.746 10.908 ( -5.425 0.193 -7.012) 8.868 11.145 ( -0.132 0.161 6.204) 6.208 11.785 ( 4.898 5.554 -5.105) 8.994 12.032 ( -0.407 14.427 -0.633) 14.447 12.620 ( -3.484 1.156 2.313) 4.339 16.272 ( -7.939 10.993 1.612) 13.655 16.660 ( -3.748 7.576 -1.460) 8.577 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -8.558 5.634 -7.987) 12.991 2.634 ( -0.929 4.844 15.944) 16.689 3.185 ( 1.512 0.798 -16.143) 16.233 3.306 ( -3.678 0.448 19.420) 19.771 4.208 ( -7.412 10.413 -9.866) 16.146 4.345 ( -9.067 6.009 -3.086) 11.307 4.745 ( -5.612 5.030 7.899) 10.918 5.436 ( 1.905 -2.982 -4.248) 5.528 7.393 ( -9.237 23.535 -2.825) 25.440 7.772 ( -14.723 7.691 -4.557) 17.224 7.867 ( -15.356 11.565 4.618) 19.771 8.365 ( -8.684 7.230 0.151) 11.301 9.111 ( 9.916 1.904 -2.295) 10.355 9.392 ( 7.787 -13.859 -2.837) 16.148 9.449 ( 4.706 -10.851 3.025) 12.208 9.823 ( 4.086 -3.680 6.122) 8.229 10.822 ( -3.992 1.403 -8.712) 9.686 10.992 ( -2.068 1.072 -2.107) 3.141 11.306 ( -8.596 27.358 7.498) 29.641 12.083 ( 5.948 9.768 1.178) 11.497 12.216 ( -4.506 7.939 -2.471) 9.457 12.495 ( -6.888 -1.934 -2.399) 7.546 16.250 ( -19.688 17.342 5.002) 26.709 16.735 ( -9.101 11.549 -5.572) 15.724 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 0.000 7.432 -7.564) 10.604 2.424 ( -0.000 -3.172 4.198) 5.262 2.650 ( -0.000 6.903 3.206) 7.611 3.552 ( -0.000 7.973 21.196) 22.646 3.864 ( 0.000 0.636 -1.810) 1.918 4.201 ( 0.000 -1.811 -15.901) 16.004 4.999 ( -0.000 7.970 1.992) 8.215 5.788 ( -0.000 2.365 1.245) 2.672 6.473 ( 0.000 -0.497 -1.196) 1.295 7.159 ( -0.000 1.979 0.815) 2.140 8.052 ( -0.000 11.518 -2.192) 11.724 8.236 ( -0.000 2.717 2.633) 3.784 9.075 ( -0.000 2.866 -0.539) 2.917 9.181 ( -0.000 0.510 0.331) 0.608 9.589 ( 0.000 -4.939 -2.854) 5.704 9.625 ( 0.000 -13.067 -3.327) 13.484 10.819 ( 0.000 2.085 -0.837) 2.247 10.866 ( -0.000 4.412 1.969) 4.832 10.934 ( 0.000 1.019 -1.090) 1.492 11.574 ( -0.000 -2.266 1.557) 2.749 11.752 ( -0.000 -4.103 3.737) 5.550 12.554 ( 0.000 1.473 -3.984) 4.248 16.005 ( -0.000 12.910 3.978) 13.509 16.587 ( 0.000 -0.897 -4.023) 4.122 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 1.406 -10.063 0.720) 10.186 2.418 ( -2.455 8.404 -9.999) 13.290 2.890 ( 12.524 0.384 2.439) 12.766 3.535 ( -8.143 0.353 4.775) 9.446 3.973 ( 8.383 -2.324 9.956) 13.221 4.161 ( 6.063 -6.012 -12.193) 14.886 4.936 ( -6.423 -5.203 0.212) 8.268 5.684 ( -7.914 -2.715 2.766) 8.813 6.625 ( 17.362 -3.625 1.498) 17.799 7.334 ( 12.748 0.592 -1.908) 12.903 8.031 ( 3.132 -16.177 3.173) 16.780 8.298 ( 2.241 0.327 -1.565) 2.753 9.039 ( -2.515 -2.790 0.166) 3.760 9.423 ( 5.077 2.724 4.661) 7.410 9.615 ( 11.165 4.528 0.157) 12.050 9.637 ( 16.484 2.406 -3.446) 17.012 10.464 ( -23.430 2.380 -3.271) 23.777 10.895 ( 0.893 -6.471 3.145) 7.250 11.109 ( 4.819 1.786 -4.759) 7.004 11.714 ( 2.048 0.958 8.003) 8.317 11.748 ( 12.700 2.518 -0.282) 12.950 12.580 ( 2.337 -2.177 -3.205) 4.525 16.110 ( 5.345 -8.067 -1.194) 9.750 16.562 ( 2.696 -3.756 0.827) 4.697 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 3.071 -10.390 3.237) 11.307 2.531 ( 4.402 -0.922 -17.379) 17.951 3.102 ( 7.945 0.127 4.554) 9.158 3.353 ( -5.310 -3.285 -5.283) 8.179 4.016 ( 8.346 -7.869 11.777) 16.440 4.199 ( 9.032 -8.392 -2.915) 12.669 4.687 ( 0.330 -10.740 -5.191) 11.933 5.505 ( -4.167 -1.209 5.266) 6.823 6.918 ( 23.209 -8.347 3.115) 24.860 7.577 ( 12.925 -3.920 -4.667) 14.291 7.686 ( 5.809 -25.175 5.981) 26.520 8.238 ( 5.130 -11.136 -1.874) 12.403 9.078 ( 1.417 7.884 1.005) 8.074 9.562 ( -3.210 10.196 2.783) 11.046 9.657 ( -10.009 4.601 3.375) 11.521 9.988 ( -7.806 -0.167 -10.188) 12.835 10.531 ( 33.580 2.394 1.268) 33.689 10.790 ( 2.076 -5.894 4.375) 7.628 11.085 ( -0.298 -5.404 -3.305) 6.341 11.898 ( 8.605 3.176 7.173) 11.644 12.031 ( 10.380 1.759 -0.012) 10.529 12.520 ( -0.413 -6.289 -1.495) 6.477 15.952 ( 12.271 -22.604 -5.932) 26.395 16.541 ( 7.417 -8.743 6.203) 13.036 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 7.287 -7.287 3.830) 10.994 2.556 ( 6.212 -6.212 -19.458) 21.349 3.215 ( -0.782 0.782 20.650) 20.680 3.232 ( 3.161 -3.161 -22.066) 22.514 4.030 ( 10.291 -10.291 9.934) 17.621 4.178 ( 7.352 -7.352 4.083) 11.170 4.584 ( 9.961 -9.961 -11.077) 17.920 5.463 ( -0.793 0.793 6.701) 6.794 7.153 ( 16.836 -16.836 1.986) 23.893 7.385 ( 16.651 -16.651 9.824) 25.515 7.670 ( 8.851 -8.851 -8.369) 15.057 8.171 ( 10.324 -10.324 0.764) 14.621 9.270 ( -4.019 4.019 -4.184) 7.057 9.460 ( -6.372 6.372 7.515) 11.734 9.659 ( -10.462 10.462 -4.206) 15.381 9.919 ( -5.585 5.585 -2.206) 8.201 10.749 ( 3.562 -3.562 3.505) 6.137 10.956 ( 2.309 -2.309 2.795) 4.299 11.037 ( 18.345 -18.345 -6.613) 26.774 12.014 ( 10.425 -10.425 13.446) 19.954 12.229 ( -2.037 2.037 -8.914) 9.367 12.369 ( 4.140 -4.140 4.244) 7.231 15.827 ( 21.539 -21.539 -7.445) 31.357 16.522 ( 11.305 -11.305 8.314) 18.021 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( -15.053 6.880 -9.264) 18.967 2.283 ( -4.328 -7.284 9.546) 12.764 2.727 ( -3.766 8.866 14.356) 17.288 3.378 ( -6.974 3.115 11.248) 13.596 3.911 ( -5.150 8.901 -0.139) 10.284 4.161 ( -7.554 0.963 -12.533) 14.665 4.666 ( -18.361 -3.657 2.800) 18.930 5.660 ( -2.198 -4.636 -0.808) 5.194 6.607 ( -3.679 14.620 -4.660) 15.780 7.235 ( -3.681 10.683 4.509) 12.166 7.740 ( -21.419 2.554 -6.850) 22.632 8.088 ( -13.302 3.284 4.287) 14.357 9.068 ( 1.573 1.578 -1.465) 2.666 9.485 ( -2.131 27.150 1.971) 27.305 9.676 ( 9.289 -3.390 1.836) 10.057 9.931 ( 12.665 -2.685 -11.781) 17.505 10.497 ( 4.760 -16.546 1.187) 17.258 10.771 ( -10.049 4.160 -1.140) 10.935 11.019 ( -1.642 2.553 0.910) 3.169 11.794 ( 4.118 11.303 1.868) 12.174 11.864 ( 6.444 1.269 1.900) 6.837 12.523 ( -5.246 2.798 -5.010) 7.775 15.649 ( -27.551 6.365 6.170) 28.942 16.577 ( -4.212 2.071 -6.910) 8.353 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -13.049 10.658 -11.445) 20.369 2.080 ( -10.184 3.197 16.049) 19.274 2.724 ( -3.541 1.183 24.954) 25.231 3.465 ( -1.191 9.357 -6.235) 11.307 3.981 ( -15.387 6.687 -3.616) 17.162 4.011 ( -6.846 13.995 1.717) 15.674 4.252 ( -19.304 1.777 2.947) 19.609 5.588 ( 1.438 -2.385 -2.959) 4.063 6.853 ( -6.450 18.707 -6.223) 20.743 7.339 ( -12.745 8.930 -0.639) 15.575 7.367 ( -17.271 7.580 -2.826) 19.071 7.936 ( -14.246 10.122 3.634) 17.849 9.164 ( 3.394 1.238 6.418) 7.365 9.776 ( 3.996 -4.491 -1.159) 6.123 9.789 ( 4.885 -3.395 0.999) 6.032 9.952 ( 2.163 0.735 -8.227) 8.538 10.583 ( -0.051 10.043 -1.284) 10.125 10.724 ( -3.058 5.582 -0.005) 6.365 10.989 ( -1.964 -0.025 -2.805) 3.424 12.021 ( -1.098 7.004 -3.849) 8.067 12.051 ( 5.441 2.990 6.828) 9.229 12.440 ( -8.623 3.728 -8.984) 12.998 15.283 ( -29.715 17.758 7.225) 35.363 16.518 ( -8.262 5.642 -9.121) 13.538 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.000 21.533 -11.100) 24.226 1.892 ( -0.000 23.578 7.788) 24.831 2.318 ( -0.000 1.213 17.919) 17.960 2.772 ( -0.000 10.404 15.353) 18.546 3.765 ( 0.000 7.025 -2.814) 7.568 3.941 ( -0.000 25.999 1.279) 26.030 4.293 ( -0.000 19.840 -3.045) 20.072 5.715 ( 0.000 -2.729 -1.485) 3.107 6.528 ( 0.000 1.964 -7.107) 7.373 6.937 ( -0.000 5.190 6.404) 8.243 7.409 ( -0.000 23.217 -4.550) 23.658 7.698 ( -0.000 15.028 -0.695) 15.044 9.027 ( -0.000 2.162 3.624) 4.220 9.130 ( -0.000 1.214 0.532) 1.325 9.892 ( 0.000 -8.836 0.390) 8.845 10.501 ( -0.000 10.231 0.211) 10.234 10.547 ( 0.000 -15.042 -14.063) 20.592 10.751 ( 0.000 -7.119 0.410) 7.131 11.063 ( 0.000 -2.401 -5.949) 6.415 11.689 ( -0.000 -4.887 4.779) 6.836 11.907 ( -0.000 -7.442 6.903) 10.150 12.480 ( 0.000 8.054 -6.646) 10.442 14.788 ( -0.000 38.815 5.476) 39.199 16.666 ( 0.000 1.947 -9.583) 9.779 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 0.121 13.125 -5.947) 14.410 2.184 ( -2.287 8.758 -2.932) 9.515 2.408 ( 2.410 11.670 15.861) 19.838 3.138 ( 17.320 5.843 12.065) 21.902 3.946 ( 6.900 3.478 -2.118) 8.012 4.343 ( -1.538 13.071 -5.773) 14.371 4.626 ( -4.269 16.466 0.826) 17.031 5.641 ( -4.872 -0.456 2.051) 5.306 6.687 ( 14.190 0.018 -3.320) 14.574 7.162 ( 10.327 6.654 2.838) 12.609 7.849 ( 2.570 18.114 -4.096) 18.748 8.015 ( 3.615 13.122 2.934) 13.924 9.102 ( 1.747 2.865 -1.735) 3.777 9.450 ( 25.013 2.817 1.433) 25.212 9.648 ( -5.379 -9.221 0.725) 10.700 10.137 ( -1.365 -20.292 -7.240) 21.589 10.516 ( -14.205 -0.932 -3.920) 14.766 10.788 ( 6.552 12.268 -0.611) 13.921 11.013 ( -1.302 -3.161 0.349) 3.437 11.723 ( -0.508 -7.195 7.553) 10.444 11.780 ( 13.417 -3.940 1.878) 14.109 12.653 ( 3.931 4.393 -6.314) 8.638 15.549 ( 7.172 29.017 3.792) 30.130 16.693 ( 0.982 1.141 -4.631) 4.869 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -3.950 -0.464 1.160) 4.143 2.384 ( -2.173 9.316 7.810) 12.349 2.796 ( 10.368 11.992 -3.479) 16.229 3.553 ( 15.530 0.441 2.334) 15.711 4.113 ( 8.018 -3.456 -0.436) 8.742 4.450 ( 0.394 1.832 -4.189) 4.589 4.744 ( -5.204 7.200 2.337) 9.186 5.495 ( -6.970 -1.616 2.817) 7.689 7.080 ( 22.600 0.593 -0.416) 22.612 7.559 ( 14.951 6.334 1.209) 16.282 8.196 ( 5.289 6.374 -0.538) 8.300 8.291 ( 5.130 5.756 1.690) 7.893 9.142 ( 2.449 -5.914 -5.819) 8.650 9.349 ( -11.728 -2.033 -0.893) 11.936 9.512 ( -7.859 -8.742 7.328) 13.853 10.170 ( -5.992 2.973 -14.026) 15.539 10.485 ( 34.154 0.250 1.672) 34.196 10.872 ( -1.705 -5.735 5.687) 8.254 11.195 ( 7.203 9.153 -6.180) 13.185 11.559 ( 1.514 -2.287 11.792) 12.107 12.057 ( 16.094 -2.074 -0.506) 16.235 12.756 ( 2.111 -1.197 -4.969) 5.530 16.174 ( 12.266 13.920 2.094) 18.671 16.761 ( 6.511 -2.335 -2.290) 7.286 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 0.369 -3.122 -0.680) 3.216 2.466 ( -4.743 6.756 18.032) 19.831 3.194 ( 11.339 4.462 -15.062) 19.374 3.712 ( 4.719 -3.369 -11.277) 12.681 4.143 ( 8.859 -8.352 8.580) 14.895 4.417 ( 0.983 -6.702 6.103) 9.117 4.861 ( 4.447 5.541 -2.918) 7.681 5.351 ( -3.891 -1.481 2.778) 5.005 7.487 ( 22.141 -5.867 2.239) 23.014 7.905 ( 11.079 -2.750 0.707) 11.437 8.205 ( 8.594 -12.079 0.596) 14.836 8.498 ( 6.034 -0.251 -0.185) 6.042 8.922 ( -6.490 -1.415 0.202) 6.646 9.189 ( -14.724 9.008 0.219) 17.263 9.428 ( 3.897 2.047 -0.682) 4.454 10.036 ( -5.498 -1.864 -16.330) 17.331 10.674 ( -3.177 -2.095 12.574) 13.138 10.962 ( -1.905 -2.492 4.964) 5.872 11.529 ( 29.910 -0.996 -5.915) 30.506 11.884 ( 14.475 9.514 4.290) 17.845 12.266 ( 10.467 -4.299 0.692) 11.337 12.668 ( -3.491 -6.311 -3.519) 8.024 16.563 ( 15.830 -3.127 -0.790) 16.155 16.834 ( 11.442 -8.532 0.851) 14.298 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 3.066 -3.066 -1.164) 4.489 2.484 ( -5.290 5.290 20.362) 21.693 3.357 ( 6.426 -6.426 -19.219) 21.259 3.712 ( 0.496 -0.496 -17.333) 17.347 4.158 ( 9.127 -9.127 14.332) 19.287 4.327 ( 5.879 -5.879 9.420) 12.564 5.002 ( 3.190 -3.190 -7.752) 8.969 5.286 ( -1.469 1.469 6.060) 6.406 7.726 ( 12.551 -12.551 1.837) 17.844 7.806 ( 12.531 -12.531 6.743) 18.961 8.268 ( 10.875 -10.875 -8.236) 17.446 8.477 ( 7.147 -7.147 2.512) 10.416 9.004 ( -11.099 11.099 2.432) 15.883 9.027 ( -8.684 8.684 4.139) 12.959 9.559 ( -0.843 0.843 -15.549) 15.595 9.916 ( 2.217 -2.217 -4.114) 5.173 10.637 ( -2.589 2.589 7.060) 7.953 10.856 ( -2.268 2.268 9.415) 9.946 11.887 ( 13.958 -13.958 -8.293) 21.411 12.220 ( 9.974 -9.974 8.762) 16.605 12.365 ( 1.237 -1.237 -5.168) 5.456 12.421 ( 0.442 -0.442 -0.313) 0.699 16.681 ( 15.251 -15.251 -4.494) 22.031 16.868 ( 11.537 -11.537 4.859) 17.025 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -20.646 12.894 -2.155) 24.437 1.436 ( -23.239 5.336 10.448) 26.033 2.252 ( -5.499 2.504 16.783) 17.837 2.727 ( -17.076 19.102 21.046) 33.157 3.496 ( -13.484 -0.664 0.588) 13.513 3.696 ( -7.517 7.314 -1.869) 10.653 3.937 ( -16.746 4.042 -3.092) 17.502 5.756 ( 4.115 -2.871 -3.526) 6.133 6.625 ( -3.236 14.148 -10.379) 17.843 6.938 ( -12.913 6.435 0.684) 14.444 7.019 ( -9.974 7.231 -1.357) 12.394 7.367 ( -18.452 0.392 2.181) 18.584 9.002 ( -0.698 0.208 8.266) 8.298 9.326 ( -3.492 16.659 2.232) 17.167 10.021 ( 6.540 -1.644 0.158) 6.746 10.303 ( -6.861 -1.318 -2.689) 7.486 10.677 ( 10.071 -8.906 -14.441) 19.730 10.925 ( 12.919 -4.922 -1.384) 13.893 11.100 ( 1.418 -0.806 -6.378) 6.583 11.873 ( 0.491 8.016 0.710) 8.063 12.030 ( 5.148 -0.365 6.156) 8.032 12.348 ( -9.182 4.162 -7.948) 12.838 14.146 ( -35.697 14.962 8.294) 39.585 16.576 ( -4.944 -0.768 -15.195) 15.997 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -0.000 30.498 -0.000) 30.498 0.652 ( -0.000 32.329 -0.000) 32.329 1.149 ( -0.000 55.051 -0.000) 55.051 2.258 ( 0.000 -3.697 0.000) 3.697 3.352 ( -0.000 2.562 -0.000) 2.562 3.504 ( -0.000 5.374 -0.000) 5.374 3.586 ( -0.000 13.138 -0.000) 13.138 5.925 ( 0.000 -3.904 0.000) 3.904 6.555 ( -0.000 4.934 -0.000) 4.934 6.638 ( 0.000 -0.018 0.000) 0.018 6.641 ( -0.000 13.268 -0.000) 13.268 7.230 ( -0.000 8.984 -0.000) 8.984 8.881 ( -0.000 0.547 -0.000) 0.547 9.090 ( -0.000 0.470 -0.000) 0.470 10.120 ( 0.000 -2.984 0.000) 2.984 10.192 ( -0.000 4.198 -0.000) 4.198 11.169 ( 0.000 -6.448 0.000) 6.448 11.223 ( 0.000 -1.279 0.000) 1.279 11.435 ( 0.000 -23.454 0.000) 23.454 11.760 ( 0.000 -1.725 0.000) 1.725 12.069 ( 0.000 -3.743 0.000) 3.743 12.229 ( -0.000 5.944 -0.000) 5.944 13.088 ( -0.000 37.827 -0.000) 37.827 16.847 ( 0.000 -1.599 0.000) 1.599 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 4.195 23.989 -0.000) 24.353 1.350 ( 14.080 26.005 -0.000) 29.571 2.154 ( -2.926 -2.335 -0.000) 3.743 2.429 ( 29.602 33.412 -0.000) 44.639 3.488 ( 0.088 12.575 -0.000) 12.576 3.715 ( 6.617 7.631 -0.000) 10.101 3.969 ( 4.813 17.183 -0.000) 17.844 5.788 ( -3.757 -5.345 0.000) 6.534 6.783 ( 8.626 8.189 0.000) 11.894 6.845 ( 17.601 -4.440 0.000) 18.152 7.061 ( 7.000 20.239 -0.000) 21.415 7.361 ( -6.401 18.280 -0.000) 19.368 8.914 ( 0.658 2.547 -0.000) 2.631 9.305 ( 15.865 3.654 0.000) 16.281 10.019 ( -2.039 -6.645 0.000) 6.950 10.323 ( 1.421 8.222 -0.000) 8.344 10.858 ( -12.069 -13.925 0.000) 18.428 10.930 ( -5.284 -12.324 0.000) 13.409 11.161 ( -2.080 -2.567 0.000) 3.304 11.871 ( 11.665 -1.042 0.000) 11.712 11.945 ( -1.989 -6.866 0.000) 7.148 12.433 ( 4.876 8.773 -0.000) 10.038 14.064 ( 16.013 38.469 -0.000) 41.669 16.746 ( -4.437 -1.085 -0.000) 4.568 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.976 13.346 -0.000) 13.381 2.024 ( 1.652 6.396 -0.000) 6.606 2.193 ( 12.726 15.834 -0.000) 20.314 3.404 ( 28.275 5.028 0.000) 28.719 3.905 ( 0.568 26.991 -0.000) 26.997 4.027 ( 9.151 7.669 0.000) 11.940 4.331 ( 1.966 10.722 -0.000) 10.901 5.587 ( -5.371 -5.178 -0.000) 7.461 7.048 ( 12.347 -1.062 0.000) 12.392 7.178 ( 12.213 10.219 0.000) 15.924 7.640 ( 10.660 18.861 -0.000) 21.665 7.783 ( 8.000 17.745 -0.000) 19.465 9.013 ( 0.993 5.417 -0.000) 5.507 9.728 ( 9.080 3.050 0.000) 9.578 9.755 ( -5.971 -11.140 0.000) 12.639 10.378 ( -7.940 -1.404 -0.000) 8.063 10.589 ( 3.821 -10.686 0.000) 11.349 10.736 ( 8.922 9.954 -0.000) 13.367 11.045 ( -2.972 -3.953 0.000) 4.946 11.727 ( -3.789 -8.440 0.000) 9.252 12.126 ( 13.018 0.819 0.000) 13.044 12.707 ( 5.552 6.568 -0.000) 8.600 15.136 ( 20.047 32.344 -0.000) 38.052 16.725 ( 1.723 3.059 -0.000) 3.511 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.020 6.876 -0.000) 6.876 2.043 ( -1.397 1.818 -0.000) 2.293 2.874 ( 15.980 16.686 -0.000) 23.104 3.871 ( 15.518 0.312 0.000) 15.521 4.314 ( -0.181 10.357 -0.000) 10.359 4.342 ( 9.286 1.440 0.000) 9.397 4.490 ( -0.035 8.641 -0.000) 8.641 5.401 ( -4.299 -3.001 -0.000) 5.243 7.411 ( 17.323 7.637 0.000) 18.932 7.653 ( 13.747 11.284 0.000) 17.785 8.168 ( 10.043 12.093 -0.000) 15.719 8.215 ( 6.654 9.416 -0.000) 11.530 9.057 ( -8.843 0.279 -0.000) 8.848 9.433 ( -15.279 -14.566 -0.000) 21.110 9.483 ( 3.219 -5.742 0.000) 6.583 10.255 ( -3.503 1.532 -0.000) 3.823 10.749 ( 5.904 -8.009 0.000) 9.951 10.944 ( -2.488 1.319 -0.000) 2.816 11.247 ( 13.954 15.607 -0.000) 20.935 11.624 ( 12.003 -0.586 0.000) 12.018 12.373 ( 9.928 0.350 0.000) 9.934 12.846 ( 0.659 0.184 0.000) 0.684 16.089 ( 19.974 22.832 -0.000) 30.336 16.926 ( 9.002 4.655 0.000) 10.134 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -0.148 3.398 -0.000) 3.402 2.053 ( -0.814 1.132 -0.000) 1.394 3.440 ( 12.350 11.959 0.000) 17.191 4.014 ( 2.449 -4.212 0.000) 4.872 4.357 ( 2.024 -5.143 0.000) 5.527 4.360 ( -0.492 -1.841 0.000) 1.905 4.821 ( 8.613 11.064 -0.000) 14.021 5.307 ( -2.064 -1.546 -0.000) 2.579 7.913 ( 18.956 2.058 0.000) 19.067 8.115 ( 12.225 5.517 0.000) 13.413 8.404 ( -2.924 8.031 -0.000) 8.547 8.439 ( 6.028 -1.281 0.000) 6.163 8.765 ( -13.600 1.506 -0.000) 13.683 8.916 ( -8.299 -10.226 0.000) 13.170 9.664 ( 12.567 3.369 0.000) 13.011 10.291 ( -0.230 5.683 -0.000) 5.688 10.483 ( -3.488 -16.194 0.000) 16.566 10.741 ( -13.027 -2.153 -0.000) 13.204 11.840 ( 14.243 14.954 -0.000) 20.652 12.101 ( 19.378 5.756 0.000) 20.215 12.509 ( 5.169 -2.294 0.000) 5.655 12.730 ( -6.091 -6.154 0.000) 8.658 16.794 ( 16.576 11.049 0.000) 19.921 17.163 ( 8.905 -1.140 0.000) 8.978 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -0.991 0.911 0.000) 1.346 2.048 ( -0.911 0.991 0.000) 1.346 3.833 ( -5.458 -7.019 0.000) 8.891 3.833 ( 7.019 5.458 0.000) 8.891 4.321 ( 3.352 -3.364 0.000) 4.749 4.321 ( 3.364 -3.351 0.000) 4.749 5.161 ( -5.986 -5.926 0.000) 8.423 5.161 ( 5.926 5.986 0.000) 8.423 8.147 ( 6.299 -12.355 0.000) 13.868 8.147 ( 12.355 -6.299 0.000) 13.868 8.571 ( -13.311 6.143 -0.000) 14.660 8.571 ( -6.143 13.311 -0.000) 14.660 8.645 ( -2.068 -8.090 0.000) 8.350 8.645 ( 8.090 2.068 0.000) 8.350 10.049 ( -2.352 -12.996 0.000) 13.207 10.049 ( 12.996 2.352 0.000) 13.207 10.465 ( -7.510 1.055 0.000) 7.584 10.465 ( -1.055 7.510 0.000) 7.584 12.351 ( -6.004 -10.401 0.000) 12.009 12.351 ( 10.401 6.004 0.000) 12.009 12.469 ( -0.033 -4.153 0.000) 4.153 12.469 ( 4.153 0.033 0.000) 4.153 17.160 ( 1.049 -9.639 0.000) 9.696 17.160 ( 9.639 -1.049 0.000) 9.696 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 -18.064 -13.577) 22.597 0.869 ( 0.000 -24.123 -19.213) 30.839 1.426 ( 0.000 -42.945 -26.338) 50.379 2.889 ( 0.000 30.196 -30.239) 42.734 3.363 ( 0.000 -2.516 -1.141) 2.763 3.473 ( -0.000 -5.407 3.192) 6.279 3.575 ( 0.000 -12.632 1.301) 12.699 5.865 ( -0.000 3.321 6.307) 7.128 6.376 ( -0.000 -3.516 11.000) 11.548 6.567 ( -0.000 -15.983 9.550) 18.619 6.811 ( 0.000 -1.357 -10.449) 10.536 7.068 ( 0.000 -17.347 4.184) 17.845 9.043 ( 0.000 2.416 -9.892) 10.182 9.094 ( 0.000 -0.507 -0.385) 0.636 10.119 ( -0.000 3.358 0.023) 3.358 10.199 ( 0.000 -4.129 -0.699) 4.188 11.044 ( -0.000 9.441 14.135) 16.998 11.130 ( -0.000 0.909 8.423) 8.472 11.277 ( -0.000 18.983 11.987) 22.451 11.833 ( 0.000 1.984 -6.411) 6.711 12.023 ( -0.000 -5.270 3.689) 6.433 12.145 ( -0.000 -7.262 7.487) 10.430 13.321 ( 0.000 -26.150 -20.569) 33.270 16.307 ( -0.000 -25.684 30.681) 40.013 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 11.979 2.936 -9.272) 15.430 2.035 ( 14.051 10.445 13.300) 21.986 2.255 ( 6.709 2.132 -21.059) 22.204 3.472 ( 2.737 23.013 -4.244) 23.560 3.938 ( 24.396 3.907 -3.290) 24.925 4.022 ( 8.729 9.026 0.585) 12.570 4.283 ( 11.883 1.294 3.963) 12.593 5.601 ( -4.039 -4.405 -0.840) 6.035 6.974 ( 2.853 15.175 5.885) 16.524 7.240 ( 7.418 10.350 -4.872) 13.634 7.537 ( 21.263 8.269 8.282) 24.271 7.852 ( 15.868 10.180 -4.817) 19.459 9.055 ( 2.985 0.991 -4.203) 5.249 9.749 ( 2.606 7.730 -2.081) 8.418 9.762 ( -10.918 -5.972 -0.751) 12.467 10.215 ( -3.198 -7.426 14.129) 16.279 10.599 ( -6.470 5.982 0.047) 8.812 10.725 ( 8.440 7.900 0.432) 11.568 11.033 ( -2.463 -2.189 1.454) 3.602 11.845 ( -8.249 -3.070 -10.357) 13.592 12.098 ( 1.466 11.873 2.661) 12.255 12.627 ( 7.226 5.566 7.956) 12.103 15.175 ( 31.685 19.392 -3.888) 37.351 16.666 ( 4.699 3.011 5.787) 8.040 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 3.340 2.308 -9.563) 10.389 2.182 ( 5.048 -1.735 -9.524) 10.919 2.776 ( 14.846 14.419 5.723) 21.472 3.811 ( 0.067 8.637 7.961) 11.746 4.306 ( 1.267 8.088 -1.283) 8.286 4.379 ( 8.875 6.640 -1.312) 11.161 4.508 ( 10.778 0.364 -2.606) 11.095 5.436 ( -3.343 -4.248 -2.825) 6.099 7.421 ( 8.252 19.132 -0.849) 20.853 7.662 ( 10.717 12.714 -1.246) 16.675 8.081 ( 15.047 8.609 5.976) 18.337 8.282 ( 8.076 8.010 -3.806) 11.994 9.080 ( -0.413 -6.661 -2.158) 7.014 9.411 ( -13.748 -8.017 2.070) 16.049 9.487 ( -7.017 -8.068 -0.525) 10.705 10.058 ( -1.311 -3.168 15.035) 15.421 10.873 ( -4.808 2.361 -8.130) 9.736 10.984 ( 3.078 5.033 -3.669) 6.948 11.190 ( 14.315 15.372 4.740) 21.533 11.723 ( -1.409 8.335 -9.319) 12.582 12.347 ( 0.999 9.721 2.544) 10.098 12.783 ( 0.919 0.982 6.190) 6.334 16.109 ( 22.548 19.591 -1.999) 29.937 16.901 ( 5.176 9.433 2.501) 11.047 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -2.109 4.046 -8.797) 9.910 2.246 ( 6.245 -3.691 -14.837) 16.516 3.275 ( 9.424 11.228 13.523) 19.943 3.817 ( -4.273 -1.867 16.965) 17.594 4.413 ( -3.337 5.789 -7.599) 10.119 4.509 ( -0.424 0.524 -7.573) 7.603 4.827 ( 10.036 8.751 -0.701) 13.334 5.319 ( -2.095 -2.704 -1.020) 3.569 7.950 ( 1.787 19.608 -3.564) 20.009 8.103 ( 6.399 11.806 1.264) 13.488 8.415 ( 10.257 -0.039 -0.776) 10.287 8.464 ( -1.565 4.432 -2.528) 5.337 8.802 ( 0.126 -13.141 -3.775) 13.673 8.906 ( -10.632 -8.728 0.928) 13.787 9.546 ( 1.414 8.444 10.546) 13.584 9.992 ( -0.467 -2.956 17.794) 18.044 10.720 ( -6.672 -1.676 -12.661) 14.409 10.885 ( -3.236 -8.462 -11.774) 14.856 11.793 ( 13.802 14.965 3.844) 20.717 12.130 ( 5.683 17.937 -2.585) 18.992 12.490 ( -1.666 4.547 1.896) 5.200 12.691 ( -5.450 -5.296 3.769) 8.482 16.803 ( 10.665 16.379 -0.836) 19.564 17.154 ( -0.613 9.133 0.965) 9.204 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -4.097 4.097 -8.830) 10.561 2.272 ( 5.182 -5.182 -16.160) 17.744 3.554 ( -3.820 3.820 18.746) 19.509 3.673 ( 2.179 -2.179 17.032) 17.308 4.436 ( -4.427 4.427 -10.497) 12.222 4.490 ( -1.720 1.720 -9.682) 9.983 5.111 ( -2.567 2.567 2.601) 4.466 5.207 ( 2.266 -2.266 -2.119) 3.842 8.146 ( -9.252 9.252 -1.684) 13.192 8.228 ( -8.806 8.806 -6.194) 13.909 8.565 ( 9.280 -9.280 -0.775) 13.147 8.589 ( -3.592 3.592 3.130) 5.967 8.649 ( 8.271 -8.271 -5.096) 12.759 8.659 ( -1.287 1.287 -0.306) 1.846 9.700 ( -6.250 6.250 19.378) 21.299 9.922 ( 3.478 -3.478 16.046) 16.783 10.622 ( -2.299 2.299 -16.970) 17.279 10.744 ( 3.163 -3.163 -14.371) 15.052 12.239 ( -4.590 4.590 7.233) 9.719 12.369 ( 2.362 -2.362 1.757) 3.774 12.468 ( -3.123 3.123 0.704) 4.472 12.485 ( -2.892 2.892 -2.250) 4.668 17.132 ( -6.803 6.803 1.417) 9.725 17.190 ( -3.824 3.824 -1.504) 5.613 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 0.000 -15.833 3.975) 16.324 2.091 ( 0.000 -19.810 -12.022) 23.172 2.694 ( 0.000 6.809 -16.066) 17.449 3.116 ( 0.000 -13.892 -20.940) 25.129 3.688 ( -0.000 -7.623 4.982) 9.107 3.903 ( -0.000 -18.272 6.981) 19.560 4.255 ( 0.000 -23.230 -0.309) 23.232 5.650 ( -0.000 -1.753 5.617) 5.884 6.375 ( -0.000 -5.075 8.239) 9.676 7.074 ( 0.000 -2.077 -7.407) 7.693 7.253 ( -0.000 -25.030 10.533) 27.156 7.739 ( 0.000 -16.925 -4.564) 17.529 9.122 ( 0.000 5.835 -5.772) 8.208 9.142 ( 0.000 -1.241 -0.621) 1.388 9.889 ( -0.000 7.379 1.564) 7.543 10.255 ( -0.000 11.159 12.743) 16.938 10.507 ( 0.000 -9.779 -0.452) 9.789 10.786 ( 0.000 3.231 -2.832) 4.297 10.926 ( -0.000 0.352 7.663) 7.671 11.794 ( 0.000 6.106 -5.560) 8.259 11.935 ( -0.000 2.081 7.538) 7.820 12.385 ( 0.000 -5.682 0.158) 5.684 14.934 ( 0.000 -36.032 -9.270) 37.206 16.439 ( -0.000 -8.435 12.874) 15.391 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 8.848 -10.223 -2.653) 13.778 1.718 ( 4.351 -18.271 -17.214) 25.477 2.694 ( 1.305 -7.333 -24.689) 25.788 3.074 ( 16.883 -7.077 -13.193) 22.565 3.489 ( -1.422 -15.622 1.908) 15.802 3.647 ( 8.214 -7.877 3.058) 11.784 3.866 ( 2.833 -16.545 3.437) 17.134 5.635 ( -0.784 0.886 9.403) 9.477 6.419 ( 14.204 -4.619 10.457) 18.232 6.775 ( 2.421 -24.015 11.746) 26.843 7.121 ( 6.819 -1.722 -7.594) 10.351 7.454 ( 5.498 -16.232 -5.968) 18.147 9.191 ( 2.490 0.973 -10.125) 10.472 9.395 ( 17.035 -2.639 -5.243) 18.018 10.003 ( -0.348 6.455 3.830) 7.514 10.181 ( -11.733 1.108 8.136) 14.321 10.467 ( 1.008 -0.155 5.000) 5.103 10.875 ( -3.576 9.677 3.955) 11.049 10.935 ( 0.337 -1.416 9.625) 9.734 11.852 ( 0.655 -3.455 7.579) 8.355 12.052 ( 8.848 1.744 3.274) 9.595 12.261 ( -1.422 -6.289 -2.542) 6.931 14.367 ( 12.601 -29.481 -13.907) 34.947 16.252 ( 3.580 -11.524 16.924) 20.786 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -3.170 -2.221 -7.569) 8.501 2.281 ( 9.921 9.093 9.267) 16.340 2.984 ( 7.011 3.698 -16.233) 18.065 3.474 ( -2.051 1.266 9.615) 9.912 4.168 ( 0.601 9.772 -5.122) 11.049 4.343 ( 2.944 8.232 6.380) 10.823 4.788 ( 5.189 -5.447 -1.929) 7.766 5.538 ( -0.932 -7.590 -1.036) 7.717 7.069 ( 2.238 23.836 0.777) 23.953 7.590 ( 4.018 15.004 -1.873) 15.645 8.172 ( 12.188 5.523 2.118) 13.548 8.332 ( 2.721 4.891 -2.289) 6.047 9.037 ( -4.284 -1.097 4.452) 6.275 9.347 ( -5.143 -9.393 -0.815) 10.739 9.639 ( -7.191 0.436 -3.914) 8.199 9.932 ( 3.564 -20.141 7.664) 21.842 10.503 ( -0.964 43.656 -0.303) 43.668 10.981 ( -1.012 0.132 -3.804) 3.938 11.080 ( 5.801 2.139 4.110) 7.424 11.764 ( -3.003 2.529 -7.370) 8.351 12.044 ( -0.901 15.249 0.729) 15.293 12.648 ( 0.873 2.100 4.830) 5.338 16.225 ( 12.091 11.341 -2.902) 16.830 16.707 ( -0.453 7.428 2.997) 8.023 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -6.911 4.109 -10.193) 12.983 2.585 ( 5.554 4.993 9.634) 12.190 3.137 ( 3.795 1.163 -13.496) 14.067 3.391 ( -4.946 -0.476 19.321) 19.949 4.325 ( -4.245 9.795 -7.449) 13.017 4.495 ( -4.996 6.253 -1.747) 8.193 4.796 ( 0.392 3.042 3.368) 4.555 5.402 ( 0.927 -4.734 -1.964) 5.209 7.536 ( -4.730 24.130 -2.262) 24.693 7.899 ( -1.836 12.157 1.537) 12.390 8.239 ( -15.586 6.751 -2.873) 17.227 8.483 ( -1.558 6.098 1.587) 6.491 8.946 ( 4.315 -2.595 -2.434) 5.592 9.182 ( 8.571 -10.602 1.193) 13.685 9.440 ( -0.090 -13.319 -1.879) 13.451 9.763 ( 1.718 -1.112 9.834) 10.045 10.901 ( -3.606 -0.614 -10.122) 10.762 11.037 ( -2.321 0.157 -1.868) 2.983 11.394 ( -0.391 30.247 7.037) 31.057 11.953 ( 5.643 11.813 -1.241) 13.150 12.282 ( -2.009 10.315 -0.897) 10.547 12.610 ( -4.268 -2.370 0.997) 4.983 16.538 ( -7.499 15.462 1.750) 17.274 16.860 ( -3.855 12.041 -1.889) 12.784 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -7.198 7.198 -10.950) 14.951 2.687 ( 0.025 -0.025 7.843) 7.843 3.186 ( -0.014 0.014 -9.598) 9.599 3.329 ( -1.297 1.297 20.583) 20.664 4.396 ( -7.570 7.570 -9.098) 14.050 4.461 ( -6.368 6.368 -4.468) 10.053 4.854 ( -5.139 5.139 7.562) 10.488 5.376 ( 3.146 -3.146 -3.119) 5.433 7.777 ( -13.231 13.231 -2.986) 18.948 7.968 ( -12.406 12.406 -9.251) 19.834 8.094 ( -12.141 12.141 9.279) 19.517 8.501 ( -5.931 5.931 0.062) 8.388 9.069 ( 12.362 -12.362 -3.914) 17.916 9.142 ( 7.268 -7.268 -7.427) 12.681 9.274 ( 3.175 -3.175 13.172) 13.916 9.786 ( 1.686 -1.686 5.931) 6.393 10.853 ( -1.958 1.958 -12.723) 13.020 10.976 ( 0.724 -0.724 -2.272) 2.492 11.721 ( -13.532 13.532 9.036) 21.163 12.230 ( -3.203 3.203 8.268) 9.428 12.353 ( -5.914 5.914 -3.909) 9.232 12.469 ( -0.656 0.656 -6.756) 6.819 16.601 ( -16.833 16.833 3.703) 24.091 16.958 ( -9.808 9.808 -4.294) 14.521 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 0.000 -9.083 -4.049) 9.945 2.503 ( 0.000 9.246 -3.865) 10.021 2.701 ( 0.000 -1.807 -1.850) 2.586 3.668 ( -0.000 3.560 16.286) 16.670 3.837 ( 0.000 -3.282 0.833) 3.386 4.105 ( 0.000 -7.488 -12.901) 14.917 5.012 ( 0.000 -6.579 0.707) 6.617 5.778 ( -0.000 -3.620 2.165) 4.218 6.435 ( -0.000 -3.283 2.553) 4.158 7.192 ( 0.000 1.381 -2.501) 2.857 7.999 ( 0.000 -16.029 3.153) 16.337 8.278 ( 0.000 0.792 -1.714) 1.888 9.067 ( 0.000 -4.981 -0.082) 4.981 9.184 ( 0.000 -0.210 0.023) 0.212 9.465 ( -0.000 3.224 8.404) 9.001 9.675 ( 0.000 9.077 -6.972) 11.445 10.808 ( 0.000 -2.647 0.214) 2.656 10.905 ( -0.000 -4.166 1.817) 4.545 10.946 ( 0.000 2.834 -5.743) 6.404 11.605 ( -0.000 5.185 -1.611) 5.429 11.696 ( -0.000 -1.421 9.047) 9.158 12.552 ( 0.000 -1.424 -3.557) 3.832 16.058 ( 0.000 -8.097 -0.960) 8.153 16.538 ( 0.000 -3.756 0.537) 3.794 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 1.792 -11.803 -3.539) 12.452 2.502 ( -2.167 -1.753 -12.618) 12.922 2.891 ( 12.349 1.555 -1.294) 12.514 3.502 ( -9.341 -3.840 -0.648) 10.120 3.884 ( 5.835 -6.775 14.516) 17.049 4.005 ( 9.205 -9.320 -9.463) 16.160 4.719 ( -2.626 -16.471 -2.569) 16.876 5.597 ( -4.719 -5.634 5.556) 9.213 6.518 ( 15.938 -6.747 4.241) 17.819 7.328 ( 10.675 -1.090 -4.737) 11.729 7.602 ( 2.868 -25.224 6.903) 26.309 8.168 ( 2.025 -12.522 -3.687) 13.210 9.052 ( 1.125 5.455 0.248) 5.576 9.514 ( 24.191 1.577 -0.242) 24.244 9.633 ( 7.782 4.794 6.756) 11.366 9.833 ( -7.050 11.171 -3.585) 13.687 10.525 ( -17.421 3.445 -1.255) 17.803 10.745 ( 1.904 -7.761 1.509) 8.133 11.066 ( 3.600 -5.608 -3.881) 7.712 11.748 ( 6.036 0.492 11.889) 13.343 11.837 ( 8.305 6.446 -1.688) 10.648 12.516 ( 0.555 -3.914 -3.429) 5.233 15.772 ( 5.941 -24.521 -6.123) 25.963 16.444 ( 2.639 -8.657 6.309) 11.032 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 4.420 -8.389 -2.241) 9.744 2.426 ( 5.960 -8.860 -19.017) 21.810 3.120 ( 6.567 1.514 -5.192) 8.507 3.275 ( -3.769 -4.359 2.726) 6.375 3.831 ( 8.942 -10.694 11.027) 17.774 4.028 ( 8.938 -8.081 0.204) 12.051 4.395 ( 7.657 -18.302 -10.531) 22.461 5.472 ( -0.245 -2.131 9.060) 9.310 6.743 ( 21.609 -8.918 4.970) 23.899 7.168 ( 7.108 -26.127 8.771) 28.462 7.488 ( 9.639 -4.729 -7.334) 13.003 7.984 ( 7.861 -13.664 -1.148) 15.805 9.274 ( 1.883 11.253 -4.157) 12.143 9.652 ( -10.057 0.530 5.955) 11.700 9.823 ( -6.736 10.280 -2.174) 12.481 9.975 ( 6.792 -1.790 -5.704) 9.048 10.559 ( 15.298 -1.441 1.101) 15.405 10.714 ( 4.683 -0.242 0.951) 4.785 10.944 ( 0.843 -8.550 1.241) 8.680 11.815 ( 8.409 -9.494 16.075) 20.476 12.138 ( 8.367 6.525 -1.977) 10.793 12.389 ( -3.117 -6.604 -2.921) 7.865 15.448 ( 15.939 -26.487 -9.576) 32.362 16.326 ( 7.839 -12.173 10.453) 17.857 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -13.059 7.365 -13.016) 19.854 2.213 ( -2.745 0.966 14.523) 14.812 2.834 ( -7.279 2.954 20.811) 22.244 3.487 ( -0.610 6.041 -7.566) 9.701 4.119 ( -4.113 11.188 1.822) 12.058 4.218 ( -9.302 5.427 -6.843) 12.760 4.601 ( -14.022 -2.153 3.927) 14.720 5.560 ( 1.289 -4.907 -0.409) 5.090 6.980 ( -6.035 21.798 -3.100) 22.830 7.479 ( -6.684 12.690 4.702) 15.094 7.818 ( -21.621 5.339 -6.783) 23.280 8.189 ( -10.805 6.802 3.097) 13.138 9.102 ( 2.687 1.612 -1.546) 3.494 9.543 ( 12.574 -7.419 2.015) 14.738 9.818 ( 6.880 -3.242 5.372) 9.312 9.856 ( -1.560 -9.805 -12.510) 15.971 10.537 ( 2.445 29.783 0.834) 29.895 10.875 ( -9.254 5.782 -4.374) 11.756 11.022 ( -1.207 -1.339 2.936) 3.445 11.881 ( 7.844 1.328 8.029) 11.303 12.059 ( 0.143 13.229 -2.041) 13.387 12.584 ( -5.475 2.911 -7.524) 9.750 15.843 ( -25.209 13.294 5.067) 28.947 16.658 ( -5.252 6.538 -5.673) 10.124 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -9.865 9.865 -13.676) 19.536 2.186 ( -6.274 6.274 17.850) 19.934 2.779 ( -4.535 4.535 23.449) 24.310 3.565 ( -1.593 1.593 -14.585) 14.758 4.156 ( -10.254 10.254 -3.202) 14.851 4.250 ( -6.551 6.551 -3.852) 10.034 4.371 ( -12.126 12.126 11.018) 20.384 5.537 ( 2.869 -2.869 -0.869) 4.149 7.194 ( -14.588 14.588 -2.141) 20.741 7.531 ( -9.136 9.136 5.845) 14.181 7.584 ( -16.071 16.071 -10.312) 24.958 8.154 ( -10.933 10.933 2.441) 15.654 9.167 ( 0.944 -0.944 5.760) 5.913 9.615 ( 10.264 -10.264 0.698) 14.532 9.625 ( 8.557 -8.557 -7.392) 14.180 9.916 ( 5.084 -5.084 -4.097) 8.275 10.835 ( -8.609 8.609 -4.838) 13.101 10.922 ( -15.260 15.260 5.489) 22.268 10.986 ( 0.154 -0.154 -0.383) 0.441 12.016 ( 3.449 -3.449 12.576) 13.489 12.191 ( -6.908 6.908 -5.813) 11.368 12.536 ( -5.300 5.300 -11.297) 13.558 15.703 ( -23.611 23.611 5.291) 33.808 16.668 ( -8.910 8.910 -6.584) 14.218 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.000 16.699 -15.051) 22.481 2.306 ( -0.000 17.916 5.113) 18.631 2.329 ( -0.000 -0.108 11.090) 11.091 2.945 ( -0.000 8.055 19.198) 20.819 3.873 ( 0.000 3.580 -2.348) 4.282 4.361 ( 0.000 13.686 -6.399) 15.108 4.675 ( -0.000 18.057 0.520) 18.064 5.696 ( -0.000 1.157 1.833) 2.168 6.534 ( 0.000 -1.285 -2.972) 3.238 7.049 ( -0.000 5.844 2.351) 6.299 7.825 ( -0.000 17.828 -3.848) 18.239 7.981 ( -0.000 13.290 2.672) 13.556 9.083 ( 0.000 2.337 -1.668) 2.871 9.154 ( -0.000 1.162 0.506) 1.267 9.707 ( 0.000 -7.931 -0.022) 7.931 10.165 ( 0.000 -22.815 -7.450) 24.001 10.704 ( -0.000 9.509 -0.109) 9.509 10.728 ( -0.000 3.900 -0.098) 3.901 11.009 ( 0.000 -2.986 -3.716) 4.767 11.594 ( -0.000 -4.283 3.197) 5.344 11.755 ( -0.000 -7.568 7.632) 10.748 12.608 ( 0.000 4.585 -6.142) 7.665 15.479 ( -0.000 29.836 4.166) 30.125 16.688 ( 0.000 0.255 -5.179) 5.185 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -6.857 -0.781 -2.589) 7.371 2.381 ( 1.942 11.293 -5.974) 12.922 2.654 ( 4.501 10.910 6.576) 13.510 3.243 ( 13.409 4.701 14.236) 20.114 3.965 ( 6.171 -1.659 -1.080) 6.481 4.466 ( -1.336 0.314 -10.107) 10.200 4.870 ( -6.308 7.369 3.034) 10.163 5.647 ( -7.697 0.155 3.234) 8.351 6.673 ( 17.122 -1.787 -0.697) 17.229 7.284 ( 11.589 5.354 0.461) 12.774 8.114 ( 2.926 6.683 -1.003) 7.364 8.211 ( 2.757 6.146 2.153) 7.071 9.093 ( 1.707 -2.737 -1.203) 3.442 9.457 ( 13.811 -3.681 0.433) 14.300 9.605 ( -3.478 4.671 -2.620) 6.386 9.728 ( 13.356 -16.824 -0.699) 21.492 10.534 ( -17.450 1.722 -6.926) 18.853 10.927 ( -2.233 -4.236 3.021) 5.662 11.040 ( 7.870 11.188 -1.700) 13.784 11.586 ( -2.173 -6.260 9.358) 11.466 11.731 ( 15.340 -0.815 0.242) 15.364 12.696 ( 3.247 0.021 -5.094) 6.041 15.991 ( 6.134 14.773 2.837) 16.246 16.682 ( 1.943 -2.716 -3.095) 4.553 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -3.562 -3.517 -5.079) 7.131 2.552 ( -3.476 7.420 12.596) 15.026 2.972 ( 10.454 5.173 -9.453) 15.014 3.543 ( 11.565 -0.898 1.256) 11.668 3.989 ( 6.535 -8.863 3.319) 11.502 4.400 ( 0.794 -6.275 -1.990) 6.630 4.836 ( -2.022 1.860 -1.056) 2.944 5.454 ( -6.698 -2.841 3.768) 8.193 7.029 ( 23.390 -5.852 0.789) 24.124 7.641 ( 14.743 1.772 -0.235) 14.851 8.065 ( 5.776 -17.534 1.921) 18.561 8.388 ( 4.763 1.124 -0.457) 4.916 9.016 ( -3.275 -4.647 -3.342) 6.595 9.319 ( 1.013 3.581 5.641) 6.759 9.534 ( -12.792 6.369 -0.244) 14.292 10.226 ( -13.530 1.665 -13.664) 19.302 10.489 ( 43.269 -0.041 0.058) 43.269 10.761 ( -2.197 -4.686 8.325) 9.802 11.242 ( -0.201 -3.409 -3.091) 4.606 11.637 ( 10.430 7.903 7.707) 15.187 12.020 ( 13.797 -1.411 0.469) 13.877 12.695 ( 0.515 -4.650 -3.946) 6.120 16.285 ( 11.777 -3.154 0.035) 12.192 16.651 ( 6.496 -8.604 -0.232) 10.783 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.795 -3.564 -6.666) 7.601 2.584 ( -4.919 5.204 20.309) 21.534 3.188 ( 9.985 -4.920 -17.366) 20.627 3.669 ( 4.274 -1.440 -15.214) 15.869 3.957 ( 10.718 -9.743 14.832) 20.732 4.247 ( 1.981 -9.688 6.859) 12.034 4.903 ( 5.735 -1.528 -8.191) 10.115 5.321 ( -2.033 -1.548 6.999) 7.451 7.335 ( 23.065 -8.794 2.654) 24.827 7.661 ( 5.595 -20.893 4.636) 22.121 8.002 ( 15.166 -7.607 -6.712) 18.246 8.350 ( 5.665 -11.607 1.513) 13.004 9.062 ( -0.636 12.235 2.138) 12.436 9.330 ( -16.081 2.988 2.261) 16.511 9.547 ( 2.107 10.999 -4.935) 12.238 9.973 ( -8.627 -3.783 -7.571) 12.086 10.682 ( -1.615 2.199 4.900) 5.608 10.913 ( -0.995 -2.180 5.337) 5.850 11.444 ( 29.659 -7.531 -6.457) 31.274 11.965 ( 13.461 -6.199 8.844) 17.258 12.227 ( 8.675 3.783 -1.442) 9.573 12.521 ( -4.853 -8.173 -2.938) 9.949 16.354 ( 16.513 -16.452 -5.478) 23.945 16.623 ( 12.137 -12.656 5.780) 18.463 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -10.965 10.965 11.357) 19.221 1.681 ( -18.695 18.695 -7.742) 27.549 2.230 ( 1.786 -1.786 18.386) 18.559 3.267 ( -27.625 27.625 15.751) 42.123 3.514 ( -5.545 5.545 -1.453) 7.976 3.858 ( -8.419 8.419 -0.936) 11.943 4.071 ( -9.288 9.288 -4.581) 13.911 5.684 ( 4.128 -4.128 -1.453) 6.015 6.882 ( -8.365 8.365 -8.060) 14.315 7.132 ( -4.240 4.240 4.443) 7.463 7.142 ( -16.031 16.031 -10.445) 24.962 7.528 ( -15.096 15.096 7.094) 22.496 9.016 ( -1.202 1.202 7.554) 7.743 9.618 ( -10.930 10.930 3.230) 15.792 9.940 ( 6.731 -6.731 0.732) 9.547 10.268 ( 2.355 -2.355 -11.781) 12.242 10.582 ( -0.905 0.905 -5.575) 5.720 10.791 ( 8.092 -8.092 -0.039) 11.444 11.073 ( 1.711 -1.711 -4.105) 4.765 11.980 ( 4.892 -4.892 9.495) 11.748 12.024 ( -6.071 6.071 -3.241) 9.177 12.471 ( -7.784 7.784 -8.896) 14.154 14.574 ( -27.340 27.340 5.825) 39.101 16.590 ( -2.474 2.474 -9.709) 10.320 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.000 29.106 -0.000) 29.106 1.268 ( -0.000 29.601 -0.000) 29.601 2.095 ( -0.000 37.751 -0.000) 37.751 2.188 ( 0.000 -2.590 0.000) 2.590 3.489 ( -0.000 13.455 -0.000) 13.455 3.641 ( -0.000 7.878 -0.000) 7.878 3.924 ( -0.000 19.838 -0.000) 19.838 5.829 ( 0.000 -5.406 0.000) 5.406 6.633 ( 0.000 -0.529 0.000) 0.529 6.688 ( -0.000 8.108 -0.000) 8.108 6.995 ( -0.000 21.354 -0.000) 21.354 7.458 ( -0.000 13.131 -0.000) 13.131 8.908 ( -0.000 2.535 -0.000) 2.535 9.103 ( -0.000 0.906 -0.000) 0.906 10.034 ( 0.000 -5.767 0.000) 5.767 10.314 ( -0.000 7.969 -0.000) 7.969 10.984 ( 0.000 -12.295 0.000) 12.295 11.022 ( 0.000 -17.205 0.000) 17.205 11.186 ( 0.000 -2.435 0.000) 2.435 11.710 ( 0.000 -3.235 0.000) 3.235 11.962 ( 0.000 -6.772 0.000) 6.772 12.382 ( -0.000 8.800 -0.000) 8.800 13.904 ( -0.000 42.861 -0.000) 42.861 16.807 ( 0.000 -2.251 0.000) 2.251 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -4.149 20.906 -0.000) 21.314 1.853 ( 9.881 24.086 -0.000) 26.034 2.142 ( -2.236 1.434 -0.000) 2.656 2.856 ( 24.378 11.228 0.000) 26.840 3.864 ( 6.680 6.918 -0.000) 9.617 3.912 ( -0.691 27.283 -0.000) 27.292 4.319 ( -0.447 17.294 -0.000) 17.300 5.683 ( -3.931 -4.838 0.000) 6.234 6.771 ( 13.733 -3.035 0.000) 14.064 6.957 ( 9.110 9.154 -0.000) 12.915 7.488 ( 4.769 21.896 -0.000) 22.409 7.708 ( 0.156 16.073 -0.000) 16.074 8.997 ( 0.619 5.949 -0.000) 5.981 9.372 ( 21.052 3.302 0.000) 21.309 9.851 ( -3.523 -10.308 0.000) 10.894 10.516 ( -1.248 10.216 -0.000) 10.292 10.624 ( -4.397 -18.621 0.000) 19.134 10.662 ( -5.307 -4.810 -0.000) 7.162 11.098 ( -2.415 -3.930 0.000) 4.612 11.790 ( -2.342 -8.374 0.000) 8.695 11.828 ( 15.459 -2.984 0.000) 15.745 12.602 ( 4.524 7.730 -0.000) 8.956 14.834 ( 10.223 37.846 -0.000) 39.202 16.737 ( -2.138 0.058 -0.000) 2.139 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -4.920 11.033 -0.000) 12.080 2.093 ( -3.522 3.080 -0.000) 4.679 2.565 ( 14.604 18.642 -0.000) 23.681 3.469 ( 23.700 2.260 0.000) 23.808 4.143 ( 10.063 3.166 0.000) 10.549 4.344 ( -2.353 15.261 -0.000) 15.442 4.534 ( -3.953 9.803 -0.000) 10.570 5.503 ( -5.719 -3.099 -0.000) 6.505 7.057 ( 18.124 1.690 0.000) 18.202 7.378 ( 13.744 9.664 0.000) 16.802 7.992 ( 7.198 15.695 -0.000) 17.266 8.079 ( 6.312 12.089 -0.000) 13.638 9.151 ( -0.201 7.942 -0.000) 7.945 9.506 ( -5.772 -13.108 0.000) 14.323 9.680 ( -5.679 -8.821 0.000) 10.491 10.374 ( -8.632 1.455 -0.000) 8.754 10.411 ( 24.310 -5.824 0.000) 24.998 10.949 ( -1.202 -6.015 0.000) 6.134 10.991 ( 11.739 14.737 -0.000) 18.841 11.554 ( -2.838 -8.615 0.000) 9.070 12.111 ( 16.250 -1.974 0.000) 16.369 12.801 ( 3.623 2.591 0.000) 4.454 15.736 ( 15.008 26.826 -0.000) 30.739 16.785 ( 4.632 2.217 0.000) 5.136 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -3.041 5.602 -0.000) 6.374 2.084 ( -2.551 2.165 -0.000) 3.346 3.177 ( 14.016 13.842 0.000) 19.699 3.847 ( 14.097 -2.975 0.000) 14.407 4.281 ( 5.839 -6.542 0.000) 8.769 4.405 ( -3.817 -0.635 -0.000) 3.870 4.698 ( 2.911 10.942 -0.000) 11.323 5.360 ( -3.689 -1.534 -0.000) 3.995 7.515 ( 21.146 1.755 0.000) 21.219 7.845 ( 14.685 7.328 0.000) 16.412 8.314 ( 6.329 0.851 0.000) 6.386 8.380 ( 4.419 7.856 -0.000) 9.014 9.064 ( -16.150 2.212 -0.000) 16.301 9.140 ( -13.480 -14.316 0.000) 19.664 9.419 ( 11.715 -0.811 0.000) 11.743 10.327 ( -3.409 5.640 -0.000) 6.590 10.537 ( -1.851 -12.235 0.000) 12.374 10.945 ( -4.164 -1.347 -0.000) 4.377 11.559 ( 14.002 15.507 -0.000) 20.893 11.618 ( 26.132 -0.412 0.000) 26.135 12.343 ( 11.517 -3.122 0.000) 11.932 12.810 ( -1.911 -3.675 0.000) 4.143 16.452 ( 17.004 12.791 0.000) 21.279 16.956 ( 10.666 -2.253 0.000) 10.901 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -1.803 2.615 -0.000) 3.176 2.078 ( -1.731 1.463 -0.000) 2.266 3.646 ( 10.538 8.450 0.000) 13.508 3.898 ( 1.670 -7.253 0.000) 7.443 4.227 ( 5.696 -7.449 0.000) 9.377 4.272 ( 0.441 -6.747 0.000) 6.761 5.019 ( 7.422 8.561 -0.000) 11.331 5.257 ( -3.515 -3.892 0.000) 5.244 7.847 ( 17.310 -6.265 0.000) 18.409 8.041 ( 5.496 -12.131 0.000) 13.318 8.425 ( 11.807 0.397 0.000) 11.814 8.596 ( 3.292 3.278 0.000) 4.646 8.750 ( -8.320 -0.537 -0.000) 8.338 8.868 ( -15.143 6.663 -0.000) 16.544 9.725 ( 15.934 3.544 0.000) 16.324 10.153 ( -5.526 -16.761 0.000) 17.649 10.450 ( -0.055 9.926 -0.000) 9.926 10.698 ( -12.278 -2.107 -0.000) 12.457 12.104 ( 13.257 10.288 0.000) 16.781 12.142 ( 20.733 -1.485 0.000) 20.786 12.418 ( 5.405 -6.134 0.000) 8.175 12.588 ( -7.987 -7.951 -0.000) 11.270 16.897 ( 15.846 -0.943 0.000) 15.874 17.046 ( 9.798 -10.436 0.000) 14.315 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 0.000 -29.176) 29.176 0.576 ( 0.000 0.000 -29.176) 29.176 0.829 ( 0.000 0.000 -42.281) 42.281 3.348 ( 0.000 0.000 -1.398) 1.398 3.417 ( -0.000 -0.000 3.227) 3.227 3.417 ( -0.000 -0.000 3.227) 3.227 3.547 ( -0.000 -0.000 3.582) 3.582 5.902 ( -0.000 -0.000 6.823) 6.823 6.339 ( -0.000 -0.000 10.995) 10.995 6.339 ( -0.000 -0.000 10.995) 10.995 6.798 ( 0.000 0.000 -10.490) 10.490 6.798 ( 0.000 0.000 -10.490) 10.490 9.089 ( 0.000 0.000 -0.346) 0.346 9.089 ( 0.000 0.000 -0.346) 0.346 10.158 ( 0.000 0.000 -0.772) 0.772 10.158 ( 0.000 0.000 -0.772) 0.772 11.139 ( -0.000 -0.000 8.739) 8.739 11.139 ( -0.000 -0.000 8.739) 8.739 11.621 ( -0.000 -0.000 32.749) 32.749 11.853 ( 0.000 0.000 -6.614) 6.614 11.853 ( 0.000 0.000 -6.614) 6.614 12.062 ( -0.000 -0.000 10.781) 10.781 13.054 ( 0.000 0.000 -30.139) 30.139 15.765 ( -0.000 -0.000 3.949) 3.949 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 5.829 5.829 -11.220) 13.922 2.129 ( 1.362 1.362 -2.903) 3.484 2.464 ( 15.767 15.767 -1.931) 22.381 3.765 ( 5.891 5.891 6.189) 10.378 4.123 ( 13.953 13.953 -8.013) 21.298 4.220 ( 10.024 10.024 -1.701) 14.278 4.336 ( 4.364 4.364 4.592) 7.693 5.513 ( -4.318 -4.318 -2.423) 6.569 7.231 ( 10.853 10.853 1.547) 15.426 7.447 ( 10.749 10.749 -2.857) 15.467 7.773 ( 14.929 14.929 8.944) 22.929 8.081 ( 11.741 11.741 -4.917) 17.318 9.073 ( 0.768 0.768 -3.586) 3.746 9.615 ( -8.333 -8.333 0.407) 11.792 9.688 ( -10.026 -10.026 0.401) 14.185 10.108 ( -3.844 -3.844 12.894) 13.993 10.818 ( 11.201 11.201 -5.264) 16.693 10.920 ( 11.982 11.982 3.557) 17.314 10.980 ( -3.081 -3.081 -0.676) 4.409 11.776 ( -3.515 -3.515 -10.918) 11.996 12.279 ( 6.182 6.182 3.442) 9.396 12.729 ( 4.327 4.327 7.524) 9.698 15.625 ( 24.955 24.955 -2.739) 35.398 16.770 ( 6.908 6.908 3.800) 10.483 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 3.122 3.122 -12.168) 12.944 2.163 ( 0.738 0.738 -10.650) 10.701 3.051 ( 12.925 12.925 9.939) 20.806 3.875 ( -0.857 -0.857 15.026) 15.075 4.432 ( 3.065 3.065 -6.571) 7.872 4.471 ( 2.562 2.562 -3.171) 4.815 4.619 ( 10.175 10.175 -2.162) 14.551 5.367 ( -2.840 -2.840 -2.355) 4.656 7.768 ( 15.050 15.050 -3.578) 21.583 7.908 ( 11.843 11.843 0.673) 16.762 8.249 ( 7.812 7.812 4.737) 12.020 8.419 ( 5.397 5.397 -3.555) 8.420 8.908 ( -9.024 -9.024 -4.761) 13.621 9.144 ( -13.507 -13.507 0.010) 19.102 9.496 ( 3.032 3.032 7.648) 8.768 10.013 ( -1.638 -1.638 15.590) 15.761 10.833 ( -4.092 -4.092 -5.726) 8.141 10.971 ( -4.605 -4.605 -12.142) 13.778 11.501 ( 15.265 15.265 2.291) 21.710 11.954 ( 11.832 11.832 -4.293) 17.276 12.476 ( 3.397 3.397 2.533) 5.431 12.769 ( -2.403 -2.403 5.286) 6.284 16.500 ( 18.743 18.743 -1.389) 26.543 17.081 ( 7.429 7.429 1.764) 10.653 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 1.343 1.343 -12.860) 12.999 2.180 ( -0.000 -0.000 -12.530) 12.530 3.472 ( 8.455 8.455 15.898) 19.892 3.740 ( -5.281 -5.281 18.498) 19.949 4.480 ( 0.576 0.576 -8.987) 9.024 4.508 ( -0.492 -0.492 -9.220) 9.247 5.009 ( 8.781 8.781 -0.565) 12.431 5.259 ( -3.712 -3.712 -0.036) 5.249 8.264 ( 5.708 5.708 -0.200) 8.075 8.323 ( 9.536 9.536 -3.556) 13.947 8.325 ( -1.432 -1.432 -3.104) 3.706 8.535 ( -0.430 -0.430 -2.350) 2.427 8.618 ( -1.835 -1.835 -3.145) 4.078 8.771 ( -6.166 -6.166 1.936) 8.933 9.705 ( 6.272 6.272 15.240) 17.634 9.919 ( -3.805 -3.805 19.745) 20.465 10.694 ( -2.136 -2.136 -12.770) 13.123 10.735 ( -4.606 -4.606 -17.972) 19.116 12.072 ( 13.182 13.182 3.882) 19.042 12.386 ( 7.979 7.979 -1.336) 11.362 12.488 ( -5.564 -5.564 4.898) 9.269 12.585 ( -4.276 -4.276 0.111) 6.049 17.072 ( 9.732 9.732 -0.493) 13.772 17.255 ( 0.392 0.392 0.532) 0.768 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.000 -9.868 -6.864) 12.020 1.675 ( 0.000 -21.332 -16.882) 27.204 2.641 ( 0.000 -23.532 -27.923) 36.517 2.938 ( 0.000 6.237 -11.633) 13.199 3.525 ( -0.000 -8.281 5.695) 10.050 3.540 ( 0.000 -14.127 -0.079) 14.127 3.841 ( 0.000 -18.605 3.081) 18.858 5.644 ( -0.000 0.832 10.694) 10.726 6.264 ( -0.000 -5.700 9.866) 11.394 6.757 ( -0.000 -24.169 12.349) 27.141 7.036 ( 0.000 -1.699 -9.146) 9.302 7.410 ( 0.000 -15.947 -4.748) 16.639 9.119 ( 0.000 -1.064 -0.528) 1.188 9.236 ( 0.000 3.563 -12.775) 13.263 10.002 ( -0.000 5.002 3.690) 6.215 10.333 ( 0.000 -7.463 -1.048) 7.536 10.440 ( -0.000 9.504 15.491) 18.174 10.915 ( -0.000 8.327 4.235) 9.342 10.932 ( -0.000 0.328 9.551) 9.557 11.900 ( 0.000 4.511 -6.467) 7.885 11.906 ( -0.000 -4.620 16.084) 16.734 12.272 ( 0.000 -6.367 -3.148) 7.103 14.242 ( 0.000 -31.506 -15.187) 34.976 16.217 ( -0.000 -14.282 18.499) 23.370 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 4.392 -4.392 -15.172) 16.394 1.404 ( 11.738 -11.738 -21.422) 27.101 2.307 ( 24.752 -24.752 -28.006) 44.829 3.092 ( -6.664 6.664 -12.407) 15.581 3.340 ( 1.438 -1.438 3.827) 4.334 3.518 ( 5.893 -5.893 3.468) 9.027 3.597 ( 9.226 -9.226 2.847) 13.355 5.657 ( -1.141 1.141 12.733) 12.835 6.338 ( 8.245 -8.245 12.421) 17.037 6.367 ( 11.092 -11.092 11.142) 19.241 7.086 ( 3.235 -3.235 -6.794) 8.191 7.182 ( 8.959 -8.959 -8.882) 15.473 9.176 ( 2.456 -2.456 -8.442) 9.129 9.268 ( 8.594 -8.594 -2.529) 12.414 10.129 ( -2.373 2.373 -1.092) 3.530 10.173 ( -1.574 1.574 3.326) 4.002 10.574 ( -9.126 9.126 15.092) 19.858 10.918 ( -0.184 0.184 11.880) 11.883 11.020 ( -4.085 4.085 8.250) 10.072 11.785 ( 1.383 -1.383 13.260) 13.403 12.039 ( 3.509 -3.509 0.499) 4.988 12.152 ( 4.016 -4.016 -4.105) 7.007 13.917 ( 15.259 -15.259 -20.777) 29.956 16.013 ( 11.417 -11.417 18.385) 24.468 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( -2.194 3.344 -7.250) 8.280 2.438 ( 8.419 5.702 1.602) 10.294 3.034 ( 6.395 2.677 -13.572) 15.240 3.489 ( -4.521 -0.569 18.487) 19.041 4.366 ( 0.177 9.807 -3.469) 10.404 4.513 ( 3.495 7.465 0.619) 8.266 4.740 ( 4.902 1.415 -2.424) 5.649 5.415 ( -2.183 -4.887 -0.711) 5.400 7.555 ( 3.038 24.556 -0.449) 24.747 7.864 ( 5.161 12.372 -1.476) 13.487 8.295 ( 12.550 6.607 2.236) 14.358 8.440 ( 2.099 5.464 -2.589) 6.401 9.010 ( -7.523 -2.729 3.758) 8.841 9.147 ( -6.692 -10.914 -2.026) 12.961 9.441 ( -0.459 -14.536 -2.127) 14.698 9.760 ( -1.395 -0.148 9.884) 9.983 10.954 ( -1.697 -1.717 -6.127) 6.586 11.063 ( 0.475 1.547 0.176) 1.627 11.329 ( 6.292 29.033 2.518) 29.814 11.893 ( 0.177 11.579 -6.958) 13.510 12.305 ( -0.308 10.535 1.507) 10.647 12.657 ( -0.403 -1.325 5.154) 5.337 16.500 ( 10.810 15.916 -2.050) 19.349 16.902 ( 0.169 11.751 2.255) 11.966 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -6.220 6.625 -12.111) 15.141 2.629 ( 5.501 -0.673 -1.328) 5.699 3.175 ( 1.788 2.921 -1.407) 3.702 3.368 ( -3.099 -2.006 19.215) 19.566 4.498 ( -3.337 7.250 -6.464) 10.271 4.580 ( -4.331 3.070 -4.113) 6.715 4.917 ( -0.432 7.901 3.799) 8.778 5.322 ( 1.625 -3.854 -1.531) 4.454 7.962 ( -6.824 17.222 -4.264) 19.009 8.122 ( -2.084 11.784 -0.032) 11.967 8.378 ( -13.230 6.982 -0.567) 14.970 8.590 ( -2.568 3.986 2.277) 5.260 8.816 ( 10.348 -10.355 -3.734) 15.108 8.966 ( 7.720 -10.829 -2.380) 13.510 9.307 ( -2.917 0.900 8.297) 8.840 9.743 ( 2.109 -2.675 7.927) 8.628 10.894 ( -1.741 0.218 -11.745) 11.875 10.985 ( -1.925 -3.117 -3.142) 4.826 11.852 ( 0.132 16.209 7.318) 17.785 12.234 ( 1.146 14.365 0.495) 14.420 12.417 ( -1.590 1.995 0.288) 2.567 12.540 ( -4.467 -3.210 -1.572) 5.720 16.855 ( -6.923 15.556 1.609) 17.103 17.093 ( -3.953 10.071 -1.850) 10.976 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 -12.138 -7.216) 14.121 2.583 ( 0.000 -9.828 -7.060) 12.101 2.701 ( 0.000 9.917 -5.340) 11.263 3.684 ( -0.000 -2.298 3.876) 4.506 3.738 ( -0.000 -6.669 3.614) 7.585 3.915 ( 0.000 -11.512 -3.579) 12.055 4.752 ( 0.000 -19.041 -1.693) 19.117 5.655 ( -0.000 -8.161 5.122) 9.635 6.347 ( -0.000 -5.497 5.352) 7.672 7.211 ( 0.000 0.514 -4.987) 5.013 7.573 ( 0.000 -25.156 7.087) 26.135 8.150 ( 0.000 -13.012 -4.509) 13.771 9.040 ( -0.000 4.527 -0.183) 4.530 9.173 ( 0.000 -0.883 -0.219) 0.910 9.621 ( -0.000 9.773 9.838) 13.867 9.910 ( 0.000 13.271 -4.881) 14.140 10.698 ( 0.000 -8.325 0.130) 8.326 10.826 ( -0.000 -2.895 4.454) 5.313 10.947 ( 0.000 -2.920 -9.043) 9.503 11.688 ( -0.000 -0.125 14.291) 14.292 11.742 ( 0.000 7.786 -3.414) 8.501 12.509 ( 0.000 -2.726 -3.990) 4.833 15.714 ( 0.000 -25.177 -6.034) 25.890 16.421 ( -0.000 -8.622 6.281) 10.667 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 2.380 -8.678 -9.594) 13.154 2.345 ( 2.078 -12.510 -14.947) 19.601 2.973 ( 7.424 5.732 -3.520) 10.018 3.382 ( -7.297 -8.102 -4.625) 11.844 3.703 ( 3.855 -11.595 14.071) 18.636 3.809 ( 12.487 -10.023 -6.545) 17.298 4.309 ( 1.603 -23.818 -5.398) 24.474 5.480 ( -0.606 -5.784 10.609) 12.099 6.374 ( 14.355 -7.459 6.581) 17.465 7.072 ( 2.835 -27.067 9.262) 28.748 7.303 ( 8.127 -1.648 -6.422) 10.488 7.874 ( 3.372 -15.950 -4.117) 16.815 9.231 ( 2.172 10.972 -4.184) 11.942 9.489 ( 28.177 -1.160 -3.063) 28.366 9.775 ( -2.658 6.298 6.667) 9.549 10.022 ( -10.273 7.356 -1.627) 12.739 10.538 ( -2.851 -4.599 0.597) 5.443 10.669 ( -2.502 2.765 1.830) 4.154 10.917 ( 2.336 -8.532 0.397) 8.855 11.692 ( 4.135 -6.370 17.137) 18.744 11.972 ( 7.308 6.528 -2.472) 10.106 12.435 ( -1.419 -4.306 -4.186) 6.170 15.210 ( 7.998 -30.178 -10.553) 32.956 16.221 ( 3.000 -13.472 11.682) 18.082 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 3.804 -3.804 -8.996) 10.482 2.228 ( 9.986 -9.986 -19.575) 24.138 3.119 ( 2.362 -2.362 -17.759) 18.070 3.222 ( 0.353 -0.353 16.032) 16.039 3.605 ( 11.397 -11.397 6.132) 17.245 3.884 ( 7.875 -7.875 3.723) 11.743 4.010 ( 17.839 -17.839 -15.435) 29.575 5.424 ( 2.465 -2.465 13.326) 13.774 6.552 ( 13.009 -13.009 6.577) 19.538 6.711 ( 16.349 -16.349 10.303) 25.313 7.392 ( 5.302 -5.302 -8.145) 11.071 7.727 ( 11.365 -11.365 -2.299) 16.236 9.444 ( -2.747 2.747 -11.470) 12.110 9.708 ( -7.422 7.422 8.342) 13.407 9.854 ( 12.192 -12.192 -7.106) 18.649 9.992 ( -5.972 5.972 -1.769) 8.629 10.478 ( 4.370 -4.370 0.513) 6.202 10.758 ( -2.017 2.017 1.682) 3.311 10.782 ( 5.407 -5.407 8.895) 11.730 11.617 ( 8.256 -8.256 21.104) 24.119 12.199 ( 3.706 -3.706 -1.167) 5.369 12.299 ( -0.485 0.485 -4.587) 4.638 14.971 ( 20.436 -20.436 -13.538) 31.915 16.095 ( 10.364 -10.364 13.925) 20.217 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -7.132 5.833 -8.847) 12.773 2.296 ( -5.351 5.209 14.928) 16.692 2.897 ( -6.945 4.180 17.904) 19.653 3.557 ( 2.103 0.670 -17.222) 17.362 4.323 ( -4.225 9.473 -1.717) 10.513 4.376 ( -8.845 8.843 -0.847) 12.536 4.602 ( -9.403 2.693 6.605) 11.802 5.474 ( 3.352 -3.878 0.333) 5.137 7.428 ( -9.309 22.505 -0.589) 24.362 7.715 ( -9.105 11.187 4.416) 15.085 7.952 ( -19.507 8.054 -7.291) 22.328 8.342 ( -7.605 7.949 2.233) 11.225 9.123 ( 3.819 -0.065 1.418) 4.074 9.379 ( 13.215 -9.111 -0.189) 16.053 9.488 ( 4.848 -17.457 -1.566) 18.185 9.816 ( 4.217 -1.174 -7.149) 8.383 10.967 ( -1.479 1.657 -1.571) 2.721 11.000 ( -4.438 1.447 -1.874) 5.030 11.171 ( -9.707 26.466 5.230) 28.671 11.935 ( 3.874 4.882 11.127) 12.753 12.286 ( -2.601 9.217 -3.543) 10.212 12.626 ( -3.354 1.204 -9.125) 9.796 16.165 ( -21.591 18.580 3.736) 28.729 16.833 ( -6.673 10.465 -4.427) 13.177 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 0.000 0.702 -10.875) 10.898 2.367 ( -0.000 9.014 -1.662) 9.166 2.590 ( -0.000 10.643 2.571) 10.949 3.102 ( -0.000 7.630 23.646) 24.847 3.899 ( 0.000 -1.058 -1.506) 1.840 4.482 ( 0.000 -0.329 -11.857) 11.861 4.943 ( -0.000 7.803 3.480) 8.544 5.741 ( -0.000 2.051 2.870) 3.527 6.482 ( 0.000 -3.818 0.066) 3.818 7.158 ( -0.000 4.952 -0.466) 4.974 8.084 ( -0.000 6.645 -1.208) 6.754 8.184 ( -0.000 6.369 2.402) 6.807 9.077 ( 0.000 -1.473 0.246) 1.493 9.174 ( -0.000 0.739 0.380) 0.831 9.662 ( 0.000 -4.714 -4.205) 6.316 9.690 ( 0.000 -15.121 -2.683) 15.358 10.837 ( -0.000 2.783 -0.853) 2.911 10.869 ( -0.000 9.421 -1.701) 9.574 10.947 ( 0.000 -3.227 -0.262) 3.238 11.549 ( -0.000 0.660 0.913) 1.126 11.611 ( -0.000 -6.990 8.424) 10.946 12.658 ( 0.000 0.516 -5.114) 5.140 15.931 ( -0.000 15.013 3.155) 15.341 16.666 ( 0.000 -2.897 -3.447) 4.503 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -5.521 -4.710 -9.305) 11.801 2.583 ( 0.289 8.863 -0.584) 8.887 2.802 ( 6.625 3.575 -0.322) 7.535 3.323 ( 8.717 3.484 15.159) 17.830 3.879 ( 4.416 -6.932 0.870) 8.265 4.390 ( 0.155 -7.214 -10.051) 12.373 4.916 ( -4.838 -2.630 1.661) 5.752 5.611 ( -8.463 -4.427 3.983) 10.348 6.600 ( 18.541 -5.785 0.923) 19.444 7.367 ( 11.562 2.948 -1.301) 12.003 7.975 ( 3.187 -18.740 2.240) 19.140 8.319 ( 2.043 2.749 -0.657) 3.487 9.066 ( -1.930 -3.403 -3.058) 4.966 9.293 ( 1.497 -1.909 7.669) 8.043 9.604 ( 35.363 -0.716 0.125) 35.370 9.759 ( -6.563 9.389 -6.258) 13.053 10.559 ( -17.924 0.464 -6.459) 19.058 10.824 ( -2.869 -5.734 4.447) 7.803 11.206 ( 6.255 3.172 -4.959) 8.590 11.498 ( 3.124 -1.594 11.983) 12.485 11.756 ( 11.418 3.542 -0.385) 11.961 12.664 ( 2.030 -2.916 -4.109) 5.433 16.108 ( 6.012 -3.347 0.905) 6.940 16.573 ( 1.894 -8.423 -1.301) 8.731 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -2.616 -4.444 -11.752) 12.834 2.676 ( -4.094 5.172 16.120) 17.417 2.979 ( 10.674 -4.434 -12.775) 17.228 3.542 ( 8.321 0.816 -3.350) 9.007 3.774 ( 6.672 -12.324 9.218) 16.774 4.227 ( 0.773 -10.635 0.034) 10.663 4.805 ( 3.574 -5.179 -6.563) 9.092 5.375 ( -3.633 -5.194 7.296) 9.665 6.867 ( 23.347 -9.831 2.026) 25.414 7.554 ( 5.351 -20.277 4.039) 21.357 7.694 ( 15.089 -7.936 -3.807) 17.468 8.261 ( 3.164 -12.476 -0.578) 12.884 9.062 ( 0.383 9.166 0.641) 9.197 9.471 ( 1.679 9.000 3.771) 9.901 9.675 ( -15.027 7.996 -1.946) 17.133 10.200 ( -9.395 -4.315 -10.815) 14.962 10.500 ( 38.432 1.552 1.477) 38.492 10.706 ( -0.437 -0.991 4.347) 4.480 11.131 ( -0.249 -7.145 -1.075) 7.230 11.710 ( 12.197 -3.985 9.147) 15.758 12.041 ( 9.673 4.918 -0.671) 10.872 12.584 ( -1.515 -6.308 -3.422) 7.335 16.062 ( 12.523 -18.078 -4.982) 22.549 16.429 ( 6.905 -13.788 5.023) 16.218 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 1.646 -1.646 -12.641) 12.854 2.678 ( -4.415 4.415 20.163) 21.108 3.033 ( 9.795 -9.795 -15.535) 20.814 3.602 ( 5.910 -5.910 -14.360) 16.615 3.782 ( 8.291 -8.291 13.738) 18.061 4.074 ( 6.532 -6.532 7.005) 11.594 4.808 ( 7.532 -7.532 -12.169) 16.172 5.288 ( 1.901 -1.901 11.062) 11.384 7.124 ( 17.297 -17.297 0.763) 24.473 7.222 ( 16.793 -16.793 6.639) 24.659 7.843 ( 9.442 -9.442 -9.036) 16.123 8.122 ( 10.092 -10.092 4.352) 14.921 9.319 ( -7.285 7.285 -1.088) 10.359 9.360 ( -6.750 6.750 2.959) 9.994 9.772 ( -7.824 7.824 -6.836) 13.005 9.947 ( -4.216 4.216 0.267) 5.968 10.721 ( -0.901 0.901 -1.007) 1.624 10.881 ( 1.862 -1.862 4.765) 5.444 11.188 ( 20.047 -20.047 -9.296) 29.835 11.707 ( 15.116 -15.116 16.711) 27.134 12.351 ( -0.179 0.179 -3.662) 3.670 12.353 ( 2.586 -2.586 -1.262) 3.869 15.987 ( 19.016 -19.016 -8.941) 28.340 16.351 ( 13.787 -13.787 9.300) 21.602 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -0.000 25.917 -0.000) 25.917 1.813 ( -0.000 25.156 -0.000) 25.156 2.171 ( -0.000 0.986 -0.000) 0.986 2.578 ( -0.000 12.541 -0.000) 12.541 3.793 ( -0.000 6.870 -0.000) 6.870 3.920 ( -0.000 27.527 -0.000) 27.527 4.328 ( -0.000 19.920 -0.000) 19.920 5.726 ( 0.000 -4.535 0.000) 4.535 6.612 ( 0.000 -1.709 0.000) 1.709 6.860 ( -0.000 8.859 -0.000) 8.859 7.443 ( -0.000 22.828 -0.000) 22.828 7.721 ( -0.000 12.931 -0.000) 12.931 8.991 ( -0.000 5.793 -0.000) 5.793 9.125 ( -0.000 1.201 -0.000) 1.201 9.887 ( 0.000 -9.086 0.000) 9.086 10.499 ( -0.000 10.380 -0.000) 10.380 10.676 ( 0.000 -19.007 0.000) 19.007 10.778 ( 0.000 -6.952 0.000) 6.952 11.127 ( 0.000 -3.471 0.000) 3.471 11.636 ( 0.000 -4.105 0.000) 4.105 11.814 ( 0.000 -7.839 0.000) 7.839 12.553 ( -0.000 7.854 -0.000) 7.854 14.733 ( -0.000 39.778 -0.000) 39.778 16.767 ( 0.000 -1.680 0.000) 1.680 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -9.590 14.840 -0.000) 17.669 2.166 ( -3.156 4.625 -0.000) 5.599 2.325 ( 8.735 19.391 -0.000) 21.268 2.992 ( 22.616 4.378 0.000) 23.036 3.969 ( 6.861 3.222 0.000) 7.580 4.392 ( -2.119 18.047 -0.000) 18.171 4.627 ( -4.607 13.276 -0.000) 14.053 5.615 ( -5.067 -1.644 -0.000) 5.327 6.722 ( 14.361 -2.027 0.000) 14.504 7.133 ( 9.954 8.378 0.000) 13.011 7.890 ( 3.209 17.692 -0.000) 17.981 7.985 ( 2.987 11.901 -0.000) 12.270 9.121 ( 1.846 4.618 -0.000) 4.973 9.435 ( 24.070 2.876 0.000) 24.242 9.643 ( -6.277 -8.346 0.000) 10.443 10.197 ( -1.620 -24.017 0.000) 24.072 10.586 ( -11.697 1.044 -0.000) 11.743 10.795 ( 7.511 13.138 -0.000) 15.134 11.004 ( -3.574 -5.596 0.000) 6.640 11.627 ( -3.260 -7.909 0.000) 8.555 11.766 ( 16.897 -2.910 0.000) 17.145 12.719 ( 3.979 3.774 0.000) 5.484 15.511 ( 7.545 29.471 -0.000) 30.422 16.740 ( 0.448 -0.078 0.000) 0.454 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -7.277 7.117 -0.000) 10.179 2.155 ( -4.408 2.986 -0.000) 5.324 2.903 ( 13.071 15.386 -0.000) 20.189 3.489 ( 21.062 -0.582 0.000) 21.070 4.133 ( 8.469 -4.235 0.000) 9.469 4.494 ( -4.765 0.682 -0.000) 4.814 4.717 ( -4.307 8.381 -0.000) 9.423 5.461 ( -6.508 -1.648 -0.000) 6.714 7.084 ( 21.921 -0.038 0.000) 21.921 7.547 ( 14.988 7.012 0.000) 16.548 8.200 ( 4.946 2.920 0.000) 5.743 8.274 ( 5.417 8.114 -0.000) 9.756 9.217 ( 7.867 -4.311 0.000) 8.971 9.386 ( -15.152 5.931 -0.000) 16.272 9.396 ( -10.923 -17.912 0.000) 20.980 10.370 ( 30.354 0.648 0.000) 30.360 10.434 ( -7.712 4.433 -0.000) 8.896 10.801 ( 3.623 -8.936 0.000) 9.642 11.291 ( 12.859 15.065 -0.000) 19.807 11.396 ( -2.660 -7.196 0.000) 7.671 12.062 ( 16.418 -2.656 0.000) 16.631 12.807 ( 1.984 -1.823 0.000) 2.695 16.153 ( 12.691 14.375 -0.000) 19.175 16.785 ( 6.049 -2.824 0.000) 6.676 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -3.205 1.941 -0.000) 3.746 2.127 ( -4.136 3.330 -0.000) 5.311 3.417 ( 12.378 10.200 0.000) 16.039 3.749 ( 12.580 -6.853 0.000) 14.326 4.107 ( 6.213 -10.435 0.000) 12.144 4.319 ( -4.336 -7.356 0.000) 8.539 4.892 ( 4.726 8.256 -0.000) 9.513 5.319 ( -3.366 -3.157 -0.000) 4.615 7.464 ( 21.188 -6.291 0.000) 22.102 7.894 ( 10.193 -4.530 0.000) 11.154 8.202 ( 9.826 -8.974 0.000) 13.307 8.499 ( 5.768 0.649 0.000) 5.804 8.923 ( -8.587 -4.186 -0.000) 9.553 9.185 ( -16.617 8.643 -0.000) 18.730 9.441 ( 11.921 3.386 0.000) 12.393 10.287 ( -8.152 -12.615 0.000) 15.020 10.470 ( -2.029 8.425 -0.000) 8.666 10.902 ( -5.589 -2.811 -0.000) 6.256 11.593 ( 32.674 -2.366 0.000) 32.759 11.834 ( 13.960 10.945 0.000) 17.739 12.259 ( 10.519 -4.889 0.000) 11.599 12.706 ( -3.753 -6.642 0.000) 7.629 16.570 ( 16.225 -0.999 0.000) 16.256 16.826 ( 10.937 -10.779 0.000) 15.356 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -2.208 2.206 0.000) 3.121 2.114 ( -2.206 2.208 0.000) 3.121 3.736 ( 4.181 -5.895 0.000) 7.227 3.736 ( 5.895 -4.181 0.000) 7.227 4.107 ( 5.272 -7.117 0.000) 8.858 4.107 ( 7.117 -5.272 0.000) 8.858 5.151 ( -2.569 -4.270 0.000) 4.983 5.151 ( 4.270 2.569 0.000) 4.983 7.722 ( 6.077 -18.775 0.000) 19.734 7.722 ( 18.775 -6.077 0.000) 19.734 8.401 ( 4.508 -13.261 0.000) 14.006 8.401 ( 13.261 -4.508 0.000) 14.006 8.983 ( -15.705 4.468 -0.000) 16.328 8.983 ( -4.468 15.705 -0.000) 16.328 9.838 ( -5.017 -11.164 0.000) 12.240 9.838 ( 11.164 5.017 0.000) 12.240 10.662 ( -8.286 1.100 0.000) 8.359 10.662 ( -1.100 8.286 0.000) 8.359 12.049 ( 10.102 -15.136 0.000) 18.197 12.049 ( 15.136 -10.102 0.000) 18.197 12.423 ( -7.057 -8.622 0.000) 11.142 12.423 ( 8.622 7.057 0.000) 11.142 16.773 ( 11.899 -14.935 0.000) 19.096 16.773 ( 14.935 -11.899 0.000) 19.096 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.000 -0.278 -21.492) 21.494 1.291 ( 0.000 -15.919 -22.833) 27.834 2.016 ( 0.000 -32.656 -32.465) 46.048 3.179 ( -0.000 14.312 -4.252) 14.930 3.383 ( -0.000 -5.539 6.048) 8.201 3.392 ( 0.000 -1.792 -1.261) 2.191 3.531 ( 0.000 -11.812 2.978) 12.182 5.671 ( -0.000 1.608 14.063) 14.155 6.166 ( -0.000 -3.765 10.462) 11.119 6.331 ( -0.000 -17.852 12.630) 21.868 7.009 ( 0.000 -0.988 -9.921) 9.970 7.128 ( 0.000 -11.672 -7.244) 13.737 9.102 ( 0.000 -0.604 -0.386) 0.717 9.197 ( 0.000 -6.748 -6.603) 9.441 10.118 ( -0.000 5.804 0.275) 5.811 10.220 ( 0.000 -3.915 -1.472) 4.182 10.688 ( -0.000 15.620 19.022) 24.613 10.938 ( -0.000 0.201 10.721) 10.723 11.046 ( -0.000 3.308 11.913) 12.364 11.801 ( -0.000 -4.379 18.572) 19.081 11.969 ( 0.000 2.366 -6.995) 7.385 12.112 ( 0.000 -9.137 -3.358) 9.735 13.766 ( 0.000 -15.637 -23.804) 28.480 15.880 ( -0.000 -18.270 16.386) 24.542 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -2.604 6.877 -8.389) 11.156 2.491 ( 7.662 -0.178 -8.125) 11.169 3.108 ( 4.709 4.594 -2.321) 6.976 3.448 ( -4.488 -3.356 19.690) 20.472 4.533 ( -0.085 6.591 -2.994) 7.240 4.604 ( 2.153 2.414 -1.824) 3.713 4.854 ( 6.260 8.721 -2.335) 10.986 5.334 ( -2.635 -3.667 -0.242) 4.522 8.016 ( 3.783 21.171 -0.676) 21.517 8.083 ( 4.015 10.295 -1.085) 11.103 8.412 ( 14.482 4.130 1.513) 15.135 8.528 ( 0.133 3.187 -3.691) 4.879 8.875 ( -12.169 -11.336 1.573) 16.705 8.911 ( -2.792 -9.983 -5.863) 11.909 9.334 ( 0.452 2.448 9.225) 9.555 9.732 ( -1.355 -3.550 7.346) 8.271 10.920 ( -1.143 -1.329 -7.245) 7.454 11.036 ( -2.325 -2.773 -0.985) 3.750 11.754 ( 8.371 15.546 -1.460) 17.716 12.190 ( 3.968 15.231 -3.314) 16.085 12.442 ( -0.611 2.583 2.615) 3.726 12.605 ( -2.127 -3.052 4.480) 5.823 16.825 ( 9.389 15.925 -1.427) 18.542 17.128 ( 1.035 9.653 1.648) 9.847 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -6.548 6.548 -13.165) 16.096 2.567 ( 5.222 -5.222 -9.071) 11.697 3.239 ( -2.235 2.235 8.926) 9.469 3.322 ( 1.504 -1.504 16.459) 16.596 4.600 ( -2.849 2.849 -5.143) 6.533 4.628 ( -1.668 1.668 -4.014) 4.656 5.063 ( -5.263 5.263 2.292) 7.788 5.240 ( 3.736 -3.736 -1.299) 5.441 8.197 ( -8.621 8.621 -3.061) 12.571 8.355 ( -6.281 6.281 -5.440) 10.416 8.508 ( -7.226 7.226 4.829) 11.303 8.577 ( 4.163 -4.163 -0.127) 5.889 8.678 ( 3.362 -3.362 -1.995) 5.156 8.754 ( 8.984 -8.984 -3.434) 13.161 9.398 ( -6.140 6.140 9.104) 12.582 9.652 ( 5.529 -5.529 9.415) 12.239 10.912 ( -0.949 0.949 -10.870) 10.952 10.940 ( 0.767 -0.767 -4.696) 4.819 12.092 ( -7.072 7.072 6.999) 12.207 12.340 ( 4.910 -4.910 0.052) 6.944 12.445 ( -5.234 5.234 1.503) 7.553 12.533 ( -0.929 0.929 -2.278) 2.630 17.106 ( -8.083 8.083 1.211) 11.495 17.217 ( -2.388 2.388 -1.327) 3.628 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 -8.709 -13.269) 15.872 2.329 ( 0.000 -15.300 -11.934) 19.404 2.886 ( 0.000 8.742 -4.467) 9.817 3.555 ( 0.000 -12.431 -21.796) 25.092 3.580 ( -0.000 -8.967 5.847) 10.705 3.668 ( -0.000 -11.789 15.646) 19.591 4.298 ( 0.000 -25.339 -3.592) 25.592 5.488 ( -0.000 -7.826 10.999) 13.499 6.223 ( -0.000 -6.797 7.097) 9.827 7.046 ( -0.000 -27.244 9.911) 28.991 7.213 ( 0.000 -0.310 -6.673) 6.680 7.842 ( 0.000 -16.624 -5.316) 17.453 9.151 ( 0.000 -1.268 -0.288) 1.300 9.228 ( -0.000 13.428 -4.678) 14.220 9.797 ( -0.000 6.898 6.739) 9.643 10.150 ( -0.000 9.886 -1.438) 9.990 10.519 ( 0.000 -8.978 -0.809) 9.014 10.781 ( -0.000 -1.870 6.963) 7.210 10.856 ( 0.000 -4.881 -4.281) 6.492 11.650 ( -0.000 -4.460 18.705) 19.230 11.892 ( 0.000 7.029 -4.379) 8.282 12.448 ( 0.000 -3.657 -4.330) 5.668 15.131 ( 0.000 -31.553 -10.679) 33.312 16.194 ( -0.000 -14.025 12.070) 18.504 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 1.286 -1.113 -16.174) 16.263 2.066 ( 5.862 -14.498 -18.064) 23.893 3.070 ( 2.015 0.572 -7.918) 8.190 3.198 ( 3.087 -8.284 -0.478) 8.854 3.434 ( 4.467 -14.227 3.529) 15.324 3.623 ( 12.887 -8.446 -4.084) 15.939 3.845 ( 2.867 -20.791 -2.648) 21.155 5.382 ( 1.604 -3.891 16.681) 17.204 6.236 ( 13.966 -6.198 8.194) 17.338 6.555 ( 3.337 -24.232 10.259) 26.525 7.273 ( 6.083 -1.473 -7.645) 9.880 7.567 ( 4.629 -14.391 -5.140) 15.967 9.346 ( 14.882 -0.236 -5.445) 15.849 9.545 ( 9.281 1.261 -9.667) 13.460 9.852 ( -3.468 5.549 7.793) 10.176 10.128 ( -9.392 3.395 -0.981) 10.035 10.432 ( 2.166 -4.351 -0.125) 4.862 10.725 ( -0.780 -2.447 9.666) 10.001 10.804 ( -1.154 1.593 4.948) 5.324 11.525 ( 1.565 -8.843 21.777) 23.556 12.078 ( 5.889 3.829 -3.763) 7.969 12.334 ( -1.282 -5.970 -3.438) 7.007 14.663 ( 10.494 -23.266 -16.228) 30.245 15.938 ( 5.239 -14.263 15.551) 21.742 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -5.670 5.670 -5.258) 9.589 2.375 ( -3.422 3.422 18.312) 18.941 3.000 ( -5.798 5.798 9.331) 12.421 3.527 ( 3.151 -3.151 -19.807) 20.303 4.496 ( -5.782 5.782 -1.076) 8.247 4.504 ( -5.614 5.614 -0.095) 7.940 4.710 ( -7.367 7.367 6.969) 12.534 5.401 ( 3.631 -3.631 0.572) 5.167 7.820 ( -15.309 15.309 -0.415) 21.654 7.937 ( -11.208 11.208 5.677) 16.837 8.134 ( -11.010 11.010 -7.372) 17.227 8.477 ( -5.149 5.149 2.279) 7.630 9.046 ( 8.143 -8.143 9.397) 14.864 9.131 ( 13.600 -13.600 -1.853) 19.322 9.320 ( 0.813 -0.813 -9.674) 9.742 9.779 ( 2.600 -2.600 -6.464) 7.437 10.946 ( 1.500 -1.500 4.695) 5.153 11.051 ( -1.191 1.191 -5.315) 5.576 11.546 ( -13.080 13.080 7.713) 20.041 12.071 ( -7.598 7.598 7.526) 13.119 12.415 ( -3.813 3.813 -3.310) 6.327 12.631 ( 0.611 -0.611 -8.519) 8.563 16.540 ( -18.019 18.019 2.649) 25.620 17.032 ( -8.388 8.388 -3.245) 12.298 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 0.000 -5.865 -12.700) 13.988 2.575 ( 0.000 9.783 -3.907) 10.534 2.721 ( -0.000 2.532 -0.397) 2.563 3.238 ( -0.000 5.924 23.977) 24.698 3.831 ( 0.000 -5.673 -0.051) 5.673 4.390 ( 0.000 -8.131 -12.926) 15.270 4.974 ( -0.000 -4.526 3.001) 5.430 5.720 ( -0.000 -5.089 3.096) 5.956 6.387 ( -0.000 -5.701 2.057) 6.061 7.242 ( 0.000 3.475 -2.195) 4.110 7.943 ( 0.000 -18.907 2.305) 19.047 8.302 ( -0.000 3.609 -0.790) 3.694 9.089 ( 0.000 -2.226 -2.247) 3.163 9.182 ( -0.000 0.031 0.201) 0.203 9.303 ( -0.000 -5.797 7.663) 9.608 9.839 ( 0.000 10.398 -8.471) 13.411 10.812 ( 0.000 -4.075 -0.639) 4.124 10.868 ( -0.000 -5.285 1.929) 5.627 11.057 ( 0.000 8.007 -4.898) 9.386 11.478 ( -0.000 -6.161 11.099) 12.694 11.632 ( -0.000 7.080 -1.007) 7.151 12.639 ( 0.000 -2.051 -4.126) 4.607 16.048 ( -0.000 -3.471 1.271) 3.696 16.557 ( 0.000 -8.321 -1.727) 8.498 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -4.049 -5.662 -16.460) 17.871 2.729 ( -0.873 5.597 2.363) 6.138 2.788 ( 7.747 -4.480 -1.628) 9.096 3.386 ( 5.930 2.805 12.513) 14.128 3.696 ( 1.828 -11.374 3.113) 11.933 4.202 ( 1.620 -11.337 -8.598) 14.320 4.771 ( 0.157 -11.796 -2.875) 12.142 5.467 ( -5.310 -9.831 6.877) 13.120 6.451 ( 17.249 -8.786 2.482) 19.517 7.402 ( 9.707 0.368 -2.349) 9.994 7.496 ( 3.921 -27.243 3.395) 27.733 8.224 ( 0.725 -12.075 -1.975) 12.257 9.053 ( 0.413 6.637 -0.185) 6.653 9.445 ( 1.707 11.797 4.984) 12.920 9.584 ( 35.416 -1.489 -0.504) 35.451 9.943 ( -9.833 8.600 -5.748) 14.272 10.551 ( -14.535 -1.188 -1.863) 14.702 10.713 ( -0.307 -5.005 1.909) 5.366 11.146 ( 0.758 -7.444 -3.313) 8.183 11.491 ( 9.219 -2.107 11.854) 15.164 11.869 ( 6.978 7.394 -1.319) 10.252 12.592 ( 0.283 -4.131 -3.350) 5.326 15.870 ( 6.617 -19.479 -3.683) 20.899 16.346 ( 1.967 -14.517 3.598) 15.085 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -1.659 -2.479 -17.815) 18.063 2.759 ( -2.931 2.473 9.204) 9.971 2.828 ( 9.696 -8.895 -4.274) 13.835 3.483 ( 4.668 -11.411 -3.095) 12.711 3.594 ( 10.271 -1.408 6.896) 12.452 4.001 ( 1.864 -11.509 2.376) 11.899 4.631 ( 9.582 -12.080 -13.342) 20.390 5.252 ( 1.413 -6.970 12.953) 14.777 6.666 ( 23.322 -9.968 2.884) 25.526 7.031 ( 6.917 -27.603 5.003) 28.893 7.622 ( 12.033 -3.016 -5.986) 13.774 7.981 ( 4.292 -14.463 1.244) 15.137 9.317 ( 1.291 15.396 -0.861) 15.474 9.600 ( -9.180 3.539 0.421) 9.848 9.864 ( -6.543 10.507 -1.757) 12.502 10.092 ( 0.817 -5.635 -5.333) 7.801 10.536 ( 26.260 1.457 1.249) 26.330 10.710 ( 2.334 0.968 -0.989) 2.713 10.950 ( 0.552 -12.285 -1.804) 12.429 11.476 ( 8.343 -17.306 16.798) 25.520 12.175 ( 8.802 6.875 -1.798) 11.312 12.453 ( -3.691 -6.778 -2.548) 8.127 15.645 ( 14.910 -22.054 -10.425) 28.589 16.120 ( 8.762 -16.516 10.590) 21.487 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -0.000 11.295 -0.000) 11.295 2.245 ( -0.000 13.569 -0.000) 13.569 2.254 ( -0.000 19.168 -0.000) 19.168 2.707 ( -0.000 2.527 -0.000) 2.527 3.896 ( -0.000 3.295 -0.000) 3.295 4.415 ( -0.000 18.994 -0.000) 18.994 4.679 ( -0.000 14.885 -0.000) 14.885 5.673 ( 0.000 -0.233 0.000) 0.233 6.563 ( 0.000 -3.339 0.000) 3.339 7.027 ( -0.000 7.816 -0.000) 7.816 7.860 ( -0.000 18.230 -0.000) 18.230 7.958 ( -0.000 10.930 -0.000) 10.930 9.101 ( -0.000 3.299 -0.000) 3.299 9.149 ( -0.000 1.200 -0.000) 1.200 9.711 ( 0.000 -6.245 0.000) 6.245 10.232 ( 0.000 -25.533 0.000) 25.533 10.705 ( -0.000 9.696 -0.000) 9.696 10.749 ( -0.000 3.614 -0.000) 3.614 11.048 ( 0.000 -4.503 0.000) 4.503 11.560 ( 0.000 -3.144 0.000) 3.144 11.661 ( 0.000 -7.503 0.000) 7.503 12.674 ( -0.000 4.079 -0.000) 4.079 15.437 ( -0.000 30.322 -0.000) 30.322 16.740 ( 0.000 -1.186 0.000) 1.186 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -3.853 3.496 -0.000) 5.202 2.330 ( -12.081 7.848 -0.000) 14.407 2.687 ( 8.084 16.434 -0.000) 18.314 3.054 ( 21.831 1.778 0.000) 21.903 3.980 ( 6.181 -2.255 0.000) 6.580 4.578 ( -3.311 1.375 -0.000) 3.585 4.829 ( -5.786 6.911 -0.000) 9.013 5.609 ( -7.783 -0.006 -0.000) 7.783 6.680 ( 17.546 -2.732 0.000) 17.757 7.280 ( 10.836 6.327 0.000) 12.548 8.124 ( 2.619 3.365 -0.000) 4.264 8.187 ( 3.078 8.816 -0.000) 9.338 9.106 ( 3.408 -3.524 0.000) 4.902 9.450 ( 15.132 -4.654 0.000) 15.831 9.638 ( -9.417 7.343 -0.000) 11.941 9.731 ( 13.742 -18.848 0.000) 23.325 10.634 ( -12.037 3.145 -0.000) 12.441 10.877 ( -6.057 -7.133 0.000) 9.358 11.062 ( 10.114 13.232 -0.000) 16.655 11.478 ( -3.528 -7.325 0.000) 8.130 11.728 ( 15.795 -0.493 0.000) 15.803 12.749 ( 3.196 -0.582 0.000) 3.249 15.962 ( 6.447 15.276 -0.000) 16.581 16.714 ( 1.593 -3.207 0.000) 3.581 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( -4.884 2.223 -0.000) 5.366 2.239 ( -7.391 3.209 -0.000) 8.058 3.171 ( 11.899 11.627 0.000) 16.636 3.435 ( 18.344 -4.986 0.000) 19.010 3.985 ( 6.033 -10.202 0.000) 11.852 4.415 ( -4.921 -7.631 0.000) 9.080 4.849 ( -0.415 4.584 -0.000) 4.602 5.411 ( -6.201 -4.073 -0.000) 7.419 7.022 ( 22.933 -6.502 0.000) 23.837 7.642 ( 14.261 2.140 0.000) 14.420 8.046 ( 6.169 -17.132 0.000) 18.209 8.392 ( 4.629 1.928 0.000) 5.014 9.071 ( -6.031 -11.517 0.000) 13.000 9.237 ( 6.524 7.306 -0.000) 9.795 9.543 ( -16.736 8.043 -0.000) 18.568 10.396 ( 16.678 1.072 0.000) 16.712 10.537 ( -5.061 5.600 -0.000) 7.548 10.605 ( 16.515 -10.123 0.000) 19.371 11.264 ( -1.866 -6.392 0.000) 6.659 11.557 ( 13.802 10.570 0.000) 17.384 12.015 ( 13.509 -1.570 0.000) 13.599 12.737 ( 0.405 -4.997 0.000) 5.014 16.283 ( 12.306 -1.352 0.000) 12.380 16.656 ( 5.827 -10.448 0.000) 11.963 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -3.195 2.108 -0.000) 3.828 2.175 ( -3.948 1.829 -0.000) 4.351 3.548 ( 9.966 0.985 0.000) 10.014 3.586 ( 12.365 -9.201 0.000) 15.413 3.914 ( 9.333 -6.822 0.000) 11.560 4.134 ( -3.984 -10.946 0.000) 11.649 5.013 ( 6.981 3.876 0.000) 7.985 5.222 ( -2.760 -6.826 0.000) 7.363 7.307 ( 22.630 -8.734 0.000) 24.257 7.615 ( 5.254 -21.418 0.000) 22.053 8.078 ( 17.410 -4.179 0.000) 17.904 8.328 ( 3.855 -14.747 0.000) 15.243 9.040 ( -1.536 12.590 -0.000) 12.683 9.309 ( -16.578 2.835 -0.000) 16.819 9.601 ( 8.576 12.910 -0.000) 15.499 10.055 ( -13.105 -10.360 -0.000) 16.705 10.642 ( 0.500 8.535 -0.000) 8.550 10.842 ( -5.301 -3.081 -0.000) 6.131 11.522 ( 33.585 -4.790 0.000) 33.925 11.857 ( 11.352 -12.034 0.000) 16.543 12.242 ( 9.561 5.362 0.000) 10.962 12.555 ( -5.179 -8.464 0.000) 9.923 16.432 ( 17.285 -11.851 0.000) 20.958 16.542 ( 11.250 -17.354 0.000) 20.682 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.000 0.000 -26.591) 26.591 1.118 ( 0.000 0.000 -26.591) 26.591 1.626 ( 0.000 0.000 -39.815) 39.815 3.325 ( -0.000 -0.000 6.150) 6.150 3.325 ( -0.000 -0.000 6.150) 6.150 3.375 ( 0.000 0.000 -1.012) 1.012 3.463 ( -0.000 -0.000 4.406) 4.406 5.691 ( -0.000 -0.000 15.326) 15.326 6.127 ( -0.000 -0.000 10.587) 10.587 6.127 ( -0.000 -0.000 10.587) 10.587 6.999 ( 0.000 0.000 -10.130) 10.130 6.999 ( 0.000 0.000 -10.130) 10.130 9.096 ( 0.000 0.000 -0.321) 0.321 9.096 ( 0.000 0.000 -0.321) 0.321 10.181 ( 0.000 0.000 -1.623) 1.623 10.181 ( 0.000 0.000 -1.623) 1.623 10.940 ( -0.000 -0.000 11.118) 11.118 10.940 ( -0.000 -0.000 11.118) 11.118 11.021 ( -0.000 -0.000 27.688) 27.688 11.769 ( -0.000 -0.000 18.922) 18.922 11.993 ( 0.000 0.000 -7.172) 7.172 11.993 ( 0.000 0.000 -7.172) 7.172 13.615 ( 0.000 0.000 -27.392) 27.392 15.651 ( -0.000 -0.000 7.844) 7.844 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( 2.526 2.526 -7.209) 8.046 2.457 ( 0.611 0.611 -15.755) 15.778 3.200 ( 4.343 4.343 7.219) 9.478 3.368 ( -4.327 -4.327 17.702) 18.730 4.614 ( 1.453 1.453 -3.653) 4.192 4.635 ( 0.904 0.904 -3.288) 3.528 5.027 ( 7.572 7.572 -1.342) 10.792 5.256 ( -4.125 -4.125 0.400) 5.847 8.248 ( 6.771 6.771 1.915) 9.766 8.386 ( 0.558 0.558 -2.038) 2.186 8.411 ( 10.474 10.474 -5.074) 15.658 8.575 ( 1.345 1.345 -0.956) 2.129 8.715 ( -6.104 -6.104 -5.909) 10.461 8.725 ( -6.637 -6.637 2.547) 9.725 9.428 ( 4.645 4.645 10.850) 12.684 9.632 ( -4.946 -4.946 7.995) 10.623 10.908 ( 0.126 0.126 -7.544) 7.546 10.976 ( -2.990 -2.990 -5.221) 6.718 12.018 ( 11.189 11.189 0.176) 15.825 12.387 ( -6.358 -6.358 4.633) 10.114 12.415 ( 6.988 6.988 -1.594) 10.010 12.569 ( -1.491 -1.491 1.415) 2.539 17.085 ( 9.086 9.086 -0.907) 12.882 17.240 ( 1.192 1.192 0.993) 1.957 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.211 -19.792) 19.793 2.005 ( 0.000 -16.535 -16.441) 23.318 3.043 ( -0.000 6.044 -1.899) 6.335 3.160 ( 0.000 -24.842 -18.766) 31.134 3.397 ( -0.000 -9.035 7.291) 11.610 3.491 ( 0.000 -6.661 1.378) 6.802 3.819 ( 0.000 -21.434 -1.353) 21.477 5.366 ( -0.000 -4.374 17.926) 18.452 6.089 ( -0.000 -6.464 7.997) 10.283 6.525 ( -0.000 -24.585 10.790) 26.849 7.202 ( 0.000 -0.733 -7.739) 7.773 7.526 ( 0.000 -14.755 -6.240) 16.020 9.126 ( 0.000 -1.212 -0.185) 1.226 9.484 ( 0.000 6.374 -12.141) 13.713 9.874 ( -0.000 4.083 7.621) 8.646 10.287 ( -0.000 5.109 0.975) 5.201 10.360 ( 0.000 -6.784 -1.784) 7.015 10.750 ( -0.000 -1.244 8.960) 9.046 10.813 ( -0.000 0.781 6.083) 6.133 11.517 ( -0.000 -8.038 22.283) 23.688 12.013 ( 0.000 5.093 -4.988) 7.129 12.345 ( 0.000 -6.994 -3.518) 7.829 14.559 ( 0.000 -24.169 -16.997) 29.547 15.887 ( -0.000 -16.206 15.842) 22.663 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -2.608 2.608 -20.591) 20.919 1.816 ( 9.656 -9.656 -20.499) 24.631 2.810 ( 17.229 -17.229 -20.265) 31.691 3.202 ( 0.574 -0.574 10.410) 10.441 3.241 ( 2.389 -2.389 -4.617) 5.721 3.476 ( 6.520 -6.520 -2.473) 9.547 3.552 ( 8.000 -8.000 2.209) 11.527 5.328 ( 1.679 -1.679 21.321) 21.453 6.126 ( 8.389 -8.389 9.171) 14.995 6.164 ( 10.545 -10.545 9.491) 17.676 7.238 ( 2.654 -2.654 -8.039) 8.872 7.337 ( 7.515 -7.515 -6.850) 12.644 9.319 ( 10.731 -10.731 -2.607) 15.399 9.323 ( 8.092 -8.092 -6.493) 13.157 10.074 ( -8.796 8.796 4.914) 13.375 10.157 ( -3.012 3.012 -1.888) 4.660 10.406 ( -0.984 0.984 2.958) 3.269 10.684 ( -0.795 0.795 11.838) 11.892 10.849 ( -0.040 0.040 9.011) 9.011 11.405 ( 2.744 -2.744 22.525) 22.857 12.113 ( 0.562 -0.562 -5.269) 5.329 12.224 ( 3.839 -3.839 -3.136) 6.270 14.323 ( 11.145 -11.145 -20.726) 26.038 15.693 ( 9.541 -9.541 15.552) 20.589 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 0.000 -6.507 -19.457) 20.517 2.693 ( 0.000 -5.246 -3.986) 6.589 2.740 ( -0.000 6.981 2.466) 7.404 3.329 ( -0.000 3.009 20.332) 20.554 3.681 ( 0.000 -9.271 2.085) 9.502 4.182 ( 0.000 -12.493 -12.998) 18.028 4.775 ( 0.000 -15.123 -0.741) 15.142 5.537 ( -0.000 -12.873 6.064) 14.230 6.260 ( -0.000 -7.066 3.348) 7.819 7.295 ( 0.000 1.942 -3.314) 3.841 7.460 ( 0.000 -27.827 4.218) 28.145 8.221 ( 0.000 -11.918 -2.623) 12.203 9.050 ( -0.000 5.684 -0.613) 5.717 9.174 ( 0.000 -0.748 0.055) 0.750 9.451 ( -0.000 12.638 6.536) 14.228 10.048 ( 0.000 10.276 -7.625) 12.796 10.696 ( 0.000 -7.471 0.014) 7.471 10.756 ( -0.000 -5.229 2.640) 5.858 11.108 ( 0.000 -3.934 -6.723) 7.789 11.393 ( -0.000 -2.630 13.930) 14.176 11.795 ( -0.000 8.687 -1.891) 8.891 12.587 ( 0.000 -3.124 -3.231) 4.494 15.804 ( 0.000 -20.076 -3.071) 20.309 16.330 ( 0.000 -14.713 2.988) 15.014 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -3.030 -3.196 -22.111) 22.545 2.622 ( 8.463 -10.710 -11.787) 18.035 2.832 ( -2.181 3.922 15.233) 15.880 3.410 ( 6.096 -5.168 14.139) 16.241 3.453 ( -0.211 -8.305 -2.534) 8.685 3.959 ( 2.879 -12.820 -6.038) 14.460 4.464 ( 6.351 -18.553 -10.548) 22.266 5.240 ( -0.212 -12.409 13.126) 18.064 6.272 ( 15.228 -8.902 3.727) 18.029 6.927 ( 3.548 -28.546 5.344) 29.257 7.409 ( 8.462 -0.245 -4.152) 9.429 7.933 ( 1.033 -15.627 -1.890) 15.775 9.289 ( 1.705 14.692 -2.070) 14.935 9.541 ( 32.866 -0.547 -2.128) 32.940 9.684 ( -1.210 9.860 2.716) 10.299 10.085 ( -11.891 5.585 -3.644) 13.634 10.509 ( -7.653 -3.033 2.260) 8.537 10.650 ( 2.845 -1.048 -0.563) 3.084 10.949 ( 0.245 -12.556 -3.098) 12.935 11.349 ( 4.792 -11.917 16.227) 20.696 12.022 ( 6.057 7.430 -2.103) 9.814 12.501 ( -1.327 -5.230 -2.272) 5.855 15.412 ( 8.259 -24.509 -9.693) 27.620 16.009 ( 2.919 -18.830 9.799) 21.427 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -1.265 1.265 -21.960) 22.033 2.599 ( 11.308 -11.308 -17.062) 23.384 2.839 ( -3.368 3.368 21.481) 22.003 3.253 ( 9.760 -9.760 7.861) 15.884 3.551 ( 4.712 -4.712 -5.629) 8.723 3.807 ( 7.214 -7.214 4.597) 11.190 4.351 ( 15.318 -15.318 -19.227) 28.964 5.113 ( 6.619 -6.619 18.299) 20.554 6.462 ( 14.901 -14.901 2.548) 21.227 6.543 ( 16.260 -16.260 6.788) 23.975 7.544 ( 5.748 -5.748 -7.355) 10.963 7.734 ( 9.025 -9.025 1.658) 12.871 9.618 ( -5.559 5.559 -5.626) 9.667 9.628 ( -6.796 6.796 0.227) 9.614 9.987 ( 7.373 -7.373 -5.447) 11.764 10.026 ( -3.955 3.955 -1.571) 5.809 10.506 ( 8.611 -8.611 -3.744) 12.741 10.638 ( 9.401 -9.401 5.308) 14.316 10.730 ( 0.359 -0.359 0.342) 0.612 11.188 ( 8.684 -8.684 21.677) 24.914 12.255 ( 2.005 -2.005 -3.722) 4.679 12.346 ( 0.914 -0.914 -0.358) 1.341 15.248 ( 17.216 -17.216 -14.825) 28.505 15.821 ( 12.600 -12.600 14.407) 22.915 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -0.000 3.652 -0.000) 3.652 2.564 ( -0.000 11.975 -0.000) 11.975 2.604 ( -0.000 16.822 -0.000) 16.822 2.717 ( 0.000 -1.130 0.000) 1.130 3.914 ( 0.000 -1.586 0.000) 1.586 4.613 ( -0.000 1.539 -0.000) 1.539 4.895 ( -0.000 6.578 -0.000) 6.578 5.708 ( -0.000 2.224 -0.000) 2.224 6.480 ( 0.000 -5.020 0.000) 5.020 7.165 ( -0.000 6.021 -0.000) 6.021 8.098 ( -0.000 3.227 -0.000) 3.227 8.157 ( -0.000 9.277 -0.000) 9.277 9.074 ( 0.000 -3.029 0.000) 3.029 9.170 ( -0.000 0.820 -0.000) 0.820 9.694 ( 0.000 -27.706 0.000) 27.706 9.734 ( -0.000 7.885 -0.000) 7.885 10.846 ( -0.000 3.636 -0.000) 3.636 10.895 ( -0.000 10.182 -0.000) 10.182 10.948 ( 0.000 -5.580 0.000) 5.580 11.513 ( 0.000 -7.602 0.000) 7.602 11.540 ( -0.000 1.926 -0.000) 1.926 12.712 ( 0.000 -0.073 0.000) 0.073 15.898 ( -0.000 15.538 -0.000) 15.538 16.701 ( 0.000 -3.412 0.000) 3.412 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( -4.082 2.389 -0.000) 4.730 2.424 ( -11.372 2.003 -0.000) 11.547 2.973 ( 7.455 12.494 -0.000) 14.549 3.054 ( 19.315 -1.979 0.000) 19.417 3.879 ( 4.307 -7.827 0.000) 8.934 4.499 ( -3.230 -8.084 0.000) 8.705 4.892 ( -3.082 -0.615 -0.000) 3.142 5.565 ( -8.881 -5.253 -0.000) 10.318 6.591 ( 19.145 -6.551 0.000) 20.235 7.380 ( 10.783 3.699 0.000) 11.400 7.952 ( 3.293 -19.425 0.000) 19.702 8.325 ( 1.934 3.726 -0.000) 4.198 9.154 ( 2.140 8.893 -0.000) 9.147 9.158 ( -2.731 -16.085 0.000) 16.315 9.603 ( 37.554 -0.418 0.000) 37.557 9.827 ( -10.682 10.054 -0.000) 14.669 10.682 ( -9.550 1.212 -0.000) 9.626 10.728 ( -9.015 -7.636 -0.000) 11.815 11.292 ( 12.864 9.095 0.000) 15.755 11.330 ( -2.623 -7.709 0.000) 8.143 11.760 ( 10.918 3.943 0.000) 11.608 12.707 ( 2.024 -3.362 0.000) 3.924 16.096 ( 6.380 -1.849 0.000) 6.643 16.589 ( 1.458 -9.926 0.000) 10.033 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -4.805 1.700 -0.000) 5.097 2.275 ( -6.302 0.807 -0.000) 6.353 3.297 ( 16.138 -8.650 0.000) 18.309 3.347 ( 9.998 4.933 0.000) 11.149 3.760 ( 5.842 -10.977 0.000) 12.435 4.220 ( -4.182 -11.674 0.000) 12.400 4.889 ( 5.349 -0.595 0.000) 5.382 5.283 ( -3.993 -9.005 0.000) 9.851 6.846 ( 23.190 -10.400 0.000) 25.415 7.512 ( 5.008 -21.977 0.000) 22.540 7.735 ( 16.419 -5.369 0.000) 17.274 8.266 ( 2.184 -13.461 0.000) 13.637 9.055 ( -0.193 8.954 -0.000) 8.956 9.435 ( 3.163 10.717 -0.000) 11.174 9.697 ( -16.848 7.971 -0.000) 18.638 10.331 ( -13.217 -8.890 -0.000) 15.929 10.489 ( 43.543 0.017 0.000) 43.543 10.645 ( -0.837 5.050 -0.000) 5.119 11.134 ( -0.170 -6.873 0.000) 6.875 11.616 ( 12.724 -7.052 0.000) 14.548 12.049 ( 9.638 5.842 0.000) 11.270 12.620 ( -1.493 -6.688 0.000) 6.853 16.119 ( 13.721 -14.055 0.000) 19.642 16.372 ( 5.584 -17.967 0.000) 18.815 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -2.761 2.754 0.000) 3.900 2.214 ( -2.754 2.761 0.000) 3.900 3.406 ( 10.463 -11.009 0.000) 15.188 3.406 ( 11.009 -10.463 0.000) 15.188 3.898 ( 0.187 -9.175 0.000) 9.176 3.898 ( 9.175 -0.187 0.000) 9.176 5.052 ( 2.802 -6.799 0.000) 7.354 5.052 ( 6.799 -2.802 0.000) 7.354 7.136 ( 8.648 -25.380 0.000) 26.813 7.136 ( 25.380 -8.648 0.000) 26.813 8.006 ( 5.315 -14.575 0.000) 15.514 8.006 ( 14.575 -5.315 0.000) 15.514 9.330 ( -15.686 0.097 -0.000) 15.687 9.330 ( -0.097 15.686 -0.000) 15.687 9.894 ( -14.392 -4.457 0.000) 15.066 9.894 ( 4.457 14.392 0.000) 15.066 10.783 ( -3.079 -1.344 0.000) 3.359 10.783 ( 1.344 3.079 0.000) 3.359 11.408 ( 10.574 -27.291 0.000) 29.268 11.408 ( 27.291 -10.574 0.000) 29.268 12.378 ( -6.461 -9.264 0.000) 11.295 12.378 ( 9.264 6.461 0.000) 11.295 16.167 ( 15.271 -17.456 0.000) 23.193 16.167 ( 17.456 -15.271 0.000) 23.193 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 5.074 -22.692) 23.252 1.716 ( 0.000 -11.520 -20.409) 23.435 2.617 ( 0.000 -24.202 -27.381) 36.544 3.164 ( -0.000 3.377 4.734) 5.815 3.244 ( -0.000 -5.855 8.032) 9.939 3.410 ( 0.000 -1.325 -2.700) 3.008 3.487 ( 0.000 -11.522 1.375) 11.604 5.312 ( -0.000 -1.334 23.041) 23.080 5.982 ( -0.000 -4.007 8.363) 9.273 6.111 ( -0.000 -16.099 9.750) 18.821 7.188 ( 0.000 -0.577 -8.325) 8.345 7.280 ( 0.000 -9.396 -7.630) 12.104 9.106 ( 0.000 -0.730 -0.030) 0.731 9.308 ( 0.000 -16.964 -4.823) 17.636 10.100 ( -0.000 12.768 1.470) 12.852 10.257 ( 0.000 -3.540 -2.463) 4.313 10.416 ( -0.000 9.269 7.640) 12.012 10.732 ( -0.000 -0.611 10.230) 10.248 10.817 ( -0.000 -2.414 11.478) 11.729 11.388 ( -0.000 -3.824 22.772) 23.090 12.090 ( 0.000 2.656 -5.347) 5.970 12.194 ( 0.000 -6.988 -4.317) 8.214 14.213 ( 0.000 -10.881 -22.120) 24.651 15.593 ( -0.000 -12.116 14.264) 18.716 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 0.000 -3.585 -24.617) 24.877 2.527 ( 0.000 -11.019 -7.854) 13.532 2.852 ( -0.000 4.284 10.160) 11.026 3.344 ( -0.000 -2.009 13.234) 13.385 3.476 ( -0.000 -11.089 4.470) 11.956 3.916 ( 0.000 -13.704 -12.655) 18.653 4.401 ( 0.000 -21.759 -7.440) 22.996 5.247 ( -0.000 -15.351 12.811) 19.994 6.112 ( -0.000 -7.678 4.125) 8.716 6.892 ( 0.000 -28.640 5.665) 29.195 7.320 ( 0.000 0.656 -4.091) 4.144 7.925 ( 0.000 -16.009 -3.009) 16.290 9.154 ( 0.000 -1.298 0.020) 1.298 9.296 ( -0.000 17.294 -2.417) 17.463 9.694 ( -0.000 10.467 3.486) 11.032 10.233 ( 0.000 8.085 -5.506) 9.782 10.541 ( 0.000 -7.706 -1.478) 7.846 10.664 ( -0.000 -4.122 4.999) 6.479 10.943 ( 0.000 -11.640 -4.431) 12.455 11.296 ( -0.000 -8.390 16.201) 18.245 11.958 ( -0.000 7.579 -2.364) 7.939 12.513 ( 0.000 -4.603 -2.159) 5.084 15.329 ( 0.000 -25.548 -9.064) 27.109 15.984 ( -0.000 -19.615 9.214) 21.671 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -2.791 1.330 -24.167) 24.364 2.388 ( 9.231 -12.079 -13.835) 20.555 2.894 ( -1.504 2.569 17.336) 17.590 3.149 ( -0.348 -13.680 8.768) 16.252 3.415 ( 8.003 -2.259 -2.372) 8.647 3.710 ( 3.513 -12.031 -1.240) 12.595 4.074 ( 11.107 -19.545 -20.136) 30.180 5.007 ( 3.767 -10.402 21.297) 23.999 6.111 ( 14.174 -7.097 4.492) 16.476 6.397 ( 3.848 -24.161 5.785) 25.140 7.400 ( 6.962 -0.661 -5.047) 8.624 7.640 ( 1.806 -13.356 -2.284) 13.670 9.424 ( 23.179 -1.050 -3.019) 23.399 9.711 ( 6.037 11.271 -6.066) 14.152 9.776 ( -1.519 1.237 0.328) 1.986 10.164 ( -10.911 2.362 -2.078) 11.356 10.444 ( -1.379 -3.459 0.126) 3.726 10.586 ( 0.669 -11.515 2.414) 11.784 10.713 ( 1.122 -2.845 4.038) 5.065 11.107 ( 1.144 -9.908 19.819) 22.187 12.147 ( 5.448 5.039 -2.911) 7.971 12.381 ( -1.768 -6.752 -1.417) 7.122 14.979 ( 9.646 -18.048 -15.955) 25.949 15.645 ( 5.288 -16.677 14.773) 22.899 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -0.000 2.424 -0.000) 2.424 2.670 ( 0.000 -3.427 0.000) 3.427 2.724 ( -0.000 4.186 -0.000) 4.186 2.896 ( -0.000 12.791 -0.000) 12.791 3.833 ( 0.000 -6.585 0.000) 6.585 4.533 ( 0.000 -8.280 0.000) 8.280 4.930 ( 0.000 -3.078 0.000) 3.078 5.686 ( 0.000 -5.740 0.000) 5.740 6.366 ( 0.000 -6.469 0.000) 6.469 7.265 ( -0.000 4.124 -0.000) 4.124 7.919 ( 0.000 -19.840 0.000) 19.840 8.310 ( -0.000 4.757 -0.000) 4.757 9.136 ( -0.000 9.524 -0.000) 9.524 9.179 ( -0.000 0.119 -0.000) 0.119 9.202 ( 0.000 -19.371 0.000) 19.371 9.935 ( -0.000 10.877 -0.000) 10.877 10.828 ( 0.000 -6.467 0.000) 6.467 10.839 ( 0.000 -3.776 0.000) 3.776 11.108 ( -0.000 10.123 -0.000) 10.123 11.354 ( 0.000 -8.513 0.000) 8.513 11.642 ( -0.000 7.712 -0.000) 7.712 12.682 ( 0.000 -2.563 0.000) 2.563 16.033 ( 0.000 -2.080 0.000) 2.080 16.578 ( 0.000 -9.717 0.000) 9.717 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -3.924 1.238 -0.000) 4.114 2.427 ( -9.087 -1.114 -0.000) 9.155 2.971 ( 16.040 -6.302 0.000) 17.233 3.176 ( 6.526 7.697 -0.000) 10.091 3.682 ( 2.298 -11.469 0.000) 11.697 4.290 ( -2.655 -12.625 0.000) 12.901 4.808 ( 2.677 -7.541 0.000) 8.003 5.387 ( -6.071 -12.809 0.000) 14.175 6.427 ( 17.795 -9.532 0.000) 20.187 7.413 ( 5.924 -8.020 0.000) 9.971 7.475 ( 7.712 -18.937 0.000) 20.447 8.243 ( 0.160 -12.082 0.000) 12.083 9.055 ( 0.056 6.542 -0.000) 6.542 9.393 ( 0.968 13.828 -0.000) 13.862 9.592 ( 38.457 -1.175 0.000) 38.475 10.006 ( -12.530 7.703 -0.000) 14.708 10.586 ( -10.269 -6.432 -0.000) 12.117 10.682 ( -2.967 -0.868 -0.000) 3.091 11.171 ( -1.308 -8.321 0.000) 8.424 11.371 ( 11.205 -2.454 0.000) 11.471 11.882 ( 6.570 7.869 -0.000) 10.252 12.626 ( 0.420 -4.688 0.000) 4.707 15.907 ( 7.387 -16.154 0.000) 17.763 16.311 ( 1.179 -18.090 0.000) 18.128 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -3.940 1.839 -0.000) 4.348 2.289 ( -4.654 1.007 -0.000) 4.762 3.115 ( 15.408 -8.985 0.000) 17.836 3.273 ( 4.561 -12.255 0.000) 13.076 3.658 ( 11.098 0.907 0.000) 11.135 3.966 ( -3.094 -13.602 0.000) 13.950 4.834 ( 11.623 -4.464 0.000) 12.450 5.052 ( -0.084 -14.173 0.000) 14.174 6.637 ( 23.785 -10.221 0.000) 25.888 6.982 ( 6.895 -28.056 0.000) 28.891 7.689 ( 14.605 -1.468 0.000) 14.679 7.961 ( 1.369 -15.862 0.000) 15.921 9.324 ( 0.527 16.564 -0.000) 16.572 9.600 ( -8.423 5.272 -0.000) 9.937 9.882 ( -6.718 10.670 -0.000) 12.609 10.148 ( -3.727 -8.220 0.000) 9.025 10.522 ( 32.185 2.450 0.000) 32.278 10.730 ( 2.736 3.326 -0.000) 4.307 10.990 ( 1.230 -7.661 0.000) 7.759 11.273 ( 6.866 -26.880 0.000) 27.743 12.195 ( 8.865 7.474 0.000) 11.595 12.477 ( -3.537 -7.633 0.000) 8.413 15.797 ( 16.840 -16.322 0.000) 23.452 15.967 ( 6.728 -22.109 0.000) 23.110 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.000 0.000 -22.250) 22.250 1.594 ( 0.000 0.000 -22.250) 22.250 2.352 ( 0.000 0.000 -34.468) 34.468 3.184 ( -0.000 -0.000 8.247) 8.247 3.184 ( -0.000 -0.000 8.247) 8.247 3.372 ( -0.000 -0.000 1.701) 1.701 3.416 ( 0.000 0.000 -1.052) 1.052 5.301 ( -0.000 -0.000 24.963) 24.963 5.940 ( -0.000 -0.000 8.452) 8.452 5.940 ( -0.000 -0.000 8.452) 8.452 7.182 ( 0.000 0.000 -8.512) 8.512 7.182 ( 0.000 0.000 -8.512) 8.512 9.099 ( -0.000 -0.000 0.041) 0.041 9.099 ( -0.000 -0.000 0.041) 0.041 10.222 ( 0.000 0.000 -2.701) 2.701 10.222 ( 0.000 0.000 -2.701) 2.701 10.599 ( -0.000 -0.000 14.953) 14.953 10.726 ( -0.000 -0.000 10.663) 10.663 10.726 ( -0.000 -0.000 10.663) 10.663 11.359 ( -0.000 -0.000 22.529) 22.529 12.117 ( 0.000 0.000 -5.467) 5.467 12.117 ( 0.000 0.000 -5.467) 5.467 14.109 ( 0.000 0.000 -23.612) 23.612 15.463 ( -0.000 -0.000 11.478) 11.478 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.000 1.495 -25.629) 25.672 2.283 ( 0.000 -12.854 -11.338) 17.140 2.902 ( -0.000 0.239 16.434) 16.436 3.245 ( 0.000 -7.133 1.359) 7.261 3.259 ( -0.000 -10.345 6.383) 12.155 3.667 ( 0.000 -11.292 -7.682) 13.657 3.960 ( 0.000 -21.084 -16.783) 26.948 4.969 ( -0.000 -11.834 22.041) 25.017 5.965 ( -0.000 -6.868 4.525) 8.225 6.359 ( 0.000 -24.338 6.019) 25.071 7.325 ( 0.000 -0.120 -4.635) 4.637 7.625 ( 0.000 -13.731 -3.675) 14.215 9.126 ( 0.000 -1.348 0.099) 1.352 9.672 ( 0.000 15.687 -6.504) 16.982 9.785 ( -0.000 -1.278 1.227) 1.772 10.340 ( 0.000 1.978 -5.290) 5.647 10.405 ( 0.000 -5.755 -2.939) 6.462 10.594 ( -0.000 -2.892 7.034) 7.606 10.699 ( -0.000 -9.405 4.807) 10.562 11.100 ( -0.000 -9.332 19.274) 21.414 12.088 ( 0.000 5.444 -2.667) 6.062 12.398 ( 0.000 -6.869 -1.886) 7.123 14.881 ( 0.000 -18.287 -15.697) 24.100 15.596 ( -0.000 -18.250 14.182) 23.112 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -2.356 2.356 -21.617) 21.872 2.171 ( 9.364 -9.364 -14.931) 19.958 2.927 ( 5.461 -5.461 5.705) 9.601 2.957 ( -2.504 2.504 13.732) 14.181 3.328 ( 8.043 -8.043 -4.668) 12.295 3.497 ( 7.864 -7.864 3.572) 11.681 3.758 ( 10.741 -10.741 -24.801) 29.083 4.849 ( 5.344 -5.344 27.410) 28.433 5.991 ( 8.639 -8.639 4.606) 13.057 6.014 ( 9.809 -9.809 5.679) 14.989 7.375 ( 2.892 -2.892 -5.747) 7.054 7.435 ( 5.684 -5.684 -3.027) 8.589 9.372 ( 12.815 -12.815 -2.925) 18.358 9.415 ( 12.935 -12.935 -2.692) 18.490 10.054 ( -9.289 9.289 -3.095) 13.497 10.196 ( -4.844 4.844 -1.522) 7.017 10.396 ( 0.672 -0.672 -0.655) 1.154 10.477 ( -1.118 1.118 8.856) 8.996 10.697 ( 2.378 -2.378 5.468) 6.419 10.985 ( 2.759 -2.759 19.365) 19.754 12.206 ( 0.532 -0.532 -3.998) 4.068 12.266 ( 2.693 -2.693 -1.016) 3.941 14.710 ( 9.173 -9.173 -19.236) 23.202 15.390 ( 8.500 -8.500 16.032) 20.038 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -0.000 0.938 -0.000) 0.938 2.593 ( 0.000 -3.912 0.000) 3.912 2.732 ( 0.000 -3.224 0.000) 3.224 3.109 ( -0.000 8.593 -0.000) 8.593 3.660 ( 0.000 -10.565 0.000) 10.565 4.317 ( 0.000 -13.037 0.000) 13.037 4.782 ( 0.000 -11.346 0.000) 11.346 5.468 ( 0.000 -15.863 0.000) 15.863 6.226 ( 0.000 -7.550 0.000) 7.550 7.329 ( -0.000 2.384 -0.000) 2.384 7.418 ( 0.000 -28.711 0.000) 28.711 8.247 ( 0.000 -11.609 0.000) 11.609 9.057 ( -0.000 5.624 -0.000) 5.624 9.174 ( 0.000 -0.699 0.000) 0.699 9.386 ( -0.000 14.325 -0.000) 14.325 10.137 ( -0.000 9.311 -0.000) 9.311 10.697 ( 0.000 -6.675 0.000) 6.675 10.729 ( 0.000 -6.548 0.000) 6.548 11.180 ( 0.000 -8.904 0.000) 8.904 11.237 ( -0.000 1.280 -0.000) 1.280 11.813 ( -0.000 8.981 -0.000) 8.981 12.619 ( 0.000 -3.748 0.000) 3.748 15.833 ( 0.000 -17.011 0.000) 17.011 16.303 ( 0.000 -18.078 0.000) 18.078 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( -2.898 0.218 -0.000) 2.907 2.401 ( -6.738 -1.183 -0.000) 6.841 2.819 ( 13.942 -8.341 0.000) 16.246 3.228 ( 0.416 -5.068 0.000) 5.085 3.484 ( 5.937 -5.609 0.000) 8.167 4.014 ( -1.663 -14.896 0.000) 14.988 4.617 ( 9.262 -10.896 0.000) 14.300 5.067 ( -1.333 -18.988 0.000) 19.035 6.235 ( 15.586 -9.386 0.000) 18.193 6.874 ( 3.804 -28.978 0.000) 29.227 7.451 ( 8.781 0.248 0.000) 8.784 7.950 ( -0.117 -15.612 0.000) 15.613 9.311 ( 1.161 16.215 -0.000) 16.257 9.563 ( 35.579 -0.625 0.000) 35.584 9.658 ( -0.370 11.863 -0.000) 11.869 10.127 ( -13.867 4.548 -0.000) 14.594 10.481 ( -8.117 -4.083 -0.000) 9.086 10.665 ( 4.066 -0.380 0.000) 4.084 11.007 ( -0.706 -8.069 0.000) 8.100 11.151 ( 4.887 -20.369 0.000) 20.948 12.043 ( 5.922 7.807 -0.000) 9.799 12.522 ( -1.208 -5.857 0.000) 5.980 15.530 ( 9.575 -19.581 0.000) 21.796 15.891 ( 1.610 -23.495 0.000) 23.550 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -2.085 2.079 0.000) 2.944 2.320 ( -2.079 2.085 0.000) 2.944 2.979 ( 7.580 -11.571 0.000) 13.833 2.979 ( 11.571 -7.580 0.000) 13.833 3.696 ( 0.362 -11.329 0.000) 11.334 3.696 ( 11.329 -0.362 0.000) 11.334 4.736 ( 9.123 -12.754 0.000) 15.681 4.736 ( 12.754 -9.123 0.000) 15.681 6.457 ( 7.970 -23.819 0.000) 25.117 6.457 ( 23.819 -7.970 0.000) 25.117 7.667 ( 2.115 -11.945 0.000) 12.131 7.667 ( 11.945 -2.115 0.000) 12.131 9.653 ( -14.273 0.332 -0.000) 14.277 9.653 ( -0.332 14.273 -0.000) 14.277 10.042 ( 0.439 -0.762 0.000) 0.880 10.042 ( 0.762 -0.439 0.000) 0.880 10.577 ( -2.803 -27.501 0.000) 27.643 10.577 ( 27.501 2.803 0.000) 27.643 10.834 ( 3.569 -5.431 0.000) 6.498 10.834 ( 5.431 -3.569 0.000) 6.498 12.321 ( -4.547 -7.491 0.000) 8.763 12.321 ( 7.491 4.547 0.000) 8.763 15.537 ( 12.806 -16.595 0.000) 20.962 15.537 ( 16.595 -12.806 0.000) 20.962 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 0.000 1.294 -20.062) 20.104 2.056 ( 0.000 -9.025 -13.872) 16.549 2.867 ( -0.000 -1.524 5.645) 5.847 3.088 ( -0.000 -6.415 7.451) 9.833 3.123 ( 0.000 -5.086 -4.361) 6.699 3.433 ( 0.000 -12.126 2.391) 12.359 3.657 ( 0.000 -8.169 -22.363) 23.808 4.797 ( -0.000 -5.579 29.383) 29.908 5.853 ( -0.000 -4.144 4.690) 6.259 5.963 ( -0.000 -14.758 5.327) 15.690 7.320 ( 0.000 -0.276 -4.968) 4.975 7.402 ( 0.000 -8.294 -4.566) 9.468 9.104 ( 0.000 -0.845 0.211) 0.871 9.381 ( 0.000 -24.286 -2.621) 24.427 10.099 ( -0.000 17.416 -2.207) 17.555 10.318 ( 0.000 -2.989 -3.903) 4.916 10.370 ( 0.000 2.789 -1.082) 2.992 10.551 ( -0.000 -1.466 8.331) 8.459 10.620 ( -0.000 -2.436 7.934) 8.300 10.966 ( -0.000 -4.028 19.460) 19.872 12.171 ( 0.000 2.832 -2.847) 4.016 12.263 ( 0.000 -5.893 -2.574) 6.430 14.618 ( 0.000 -8.582 -19.627) 21.421 15.308 ( -0.000 -10.015 15.395) 18.366 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 0.000 -0.864 0.000) 0.864 2.536 ( 0.000 -1.208 0.000) 1.208 2.608 ( 0.000 -8.907 0.000) 8.907 3.229 ( -0.000 3.240 -0.000) 3.240 3.428 ( 0.000 -12.447 0.000) 12.447 4.031 ( 0.000 -15.555 0.000) 15.555 4.516 ( 0.000 -14.383 0.000) 14.383 5.086 ( 0.000 -21.816 0.000) 21.816 6.071 ( 0.000 -7.949 0.000) 7.949 6.836 ( 0.000 -29.116 0.000) 29.116 7.361 ( -0.000 0.976 -0.000) 0.976 7.954 ( 0.000 -15.780 0.000) 15.780 9.153 ( 0.000 -1.315 0.000) 1.315 9.321 ( -0.000 18.544 -0.000) 18.544 9.660 ( -0.000 12.230 -0.000) 12.230 10.301 ( -0.000 7.244 -0.000) 7.244 10.571 ( 0.000 -5.856 0.000) 5.856 10.599 ( 0.000 -6.325 0.000) 6.325 11.011 ( 0.000 -7.964 0.000) 7.964 11.099 ( 0.000 -16.100 0.000) 16.100 11.981 ( -0.000 7.761 -0.000) 7.761 12.533 ( 0.000 -5.072 0.000) 5.072 15.433 ( 0.000 -20.937 0.000) 20.937 15.879 ( 0.000 -23.900 0.000) 23.900 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 0.080 -1.825 0.000) 1.827 2.369 ( -2.440 -3.202 0.000) 4.025 2.699 ( 11.677 -1.488 0.000) 11.771 3.012 ( -6.844 -13.049 0.000) 14.735 3.446 ( 11.925 -0.976 0.000) 11.965 3.714 ( -0.292 -15.148 0.000) 15.151 4.416 ( 13.703 -8.568 0.000) 16.162 4.664 ( 2.390 -20.786 0.000) 20.923 6.067 ( 14.336 -7.370 0.000) 16.119 6.340 ( 3.989 -24.142 0.000) 24.470 7.452 ( 7.894 -0.138 0.000) 7.895 7.660 ( 0.016 -13.139 0.000) 13.139 9.457 ( 26.228 -1.235 0.000) 26.257 9.764 ( 6.320 19.886 -0.000) 20.867 9.788 ( -0.706 -2.604 0.000) 2.698 10.187 ( -13.357 1.179 -0.000) 13.408 10.422 ( -3.751 -2.060 -0.000) 4.279 10.623 ( 0.270 -26.255 0.000) 26.256 10.677 ( 6.377 0.703 0.000) 6.415 10.855 ( -1.088 -7.270 0.000) 7.351 12.177 ( 5.887 5.559 0.000) 8.097 12.393 ( -2.354 -7.019 0.000) 7.403 15.210 ( 11.942 -11.671 0.000) 16.698 15.426 ( 2.682 -22.117 0.000) 22.279 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 0.000 0.000 -14.852) 14.852 1.961 ( 0.000 0.000 -14.852) 14.852 2.899 ( 0.000 0.000 -20.073) 20.073 3.022 ( -0.000 -0.000 7.766) 7.766 3.022 ( -0.000 -0.000 7.766) 7.766 3.302 ( -0.000 -0.000 5.554) 5.554 3.588 ( 0.000 0.000 -18.873) 18.873 4.743 ( -0.000 -0.000 31.863) 31.863 5.811 ( -0.000 -0.000 4.731) 4.731 5.811 ( -0.000 -0.000 4.731) 4.731 7.317 ( 0.000 0.000 -5.081) 5.081 7.317 ( 0.000 0.000 -5.081) 5.081 9.095 ( -0.000 -0.000 0.260) 0.260 9.095 ( -0.000 -0.000 0.260) 0.260 10.288 ( 0.000 0.000 -4.233) 4.233 10.288 ( 0.000 0.000 -4.233) 4.233 10.459 ( 0.000 0.000 -0.390) 0.390 10.536 ( -0.000 -0.000 8.772) 8.772 10.536 ( -0.000 -0.000 8.772) 8.772 10.932 ( -0.000 -0.000 20.656) 20.656 12.199 ( 0.000 0.000 -2.908) 2.908 12.199 ( 0.000 0.000 -2.908) 2.908 14.533 ( 0.000 0.000 -20.322) 20.322 15.210 ( -0.000 -0.000 14.663) 14.663 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 0.000 -4.343 0.000) 4.343 2.402 ( 0.000 -11.108 0.000) 11.108 2.568 ( -0.000 4.803 -0.000) 4.803 3.188 ( 0.000 -11.319 0.000) 11.319 3.235 ( 0.000 -2.242 0.000) 2.242 3.715 ( 0.000 -16.025 0.000) 16.025 4.266 ( 0.000 -9.777 0.000) 9.777 4.641 ( 0.000 -22.087 0.000) 22.087 5.920 ( 0.000 -6.992 0.000) 6.992 6.300 ( 0.000 -24.203 0.000) 24.203 7.371 ( -0.000 0.099 -0.000) 0.099 7.662 ( 0.000 -13.297 0.000) 13.297 9.125 ( 0.000 -1.408 0.000) 1.408 9.732 ( -0.000 21.869 -0.000) 21.869 9.786 ( 0.000 -3.831 0.000) 3.831 10.417 ( -0.000 3.295 -0.000) 3.295 10.471 ( 0.000 -4.175 0.000) 4.175 10.488 ( 0.000 -4.696 0.000) 4.696 10.665 ( 0.000 -20.991 0.000) 20.991 10.866 ( 0.000 -6.827 0.000) 6.827 12.114 ( -0.000 5.561 -0.000) 5.561 12.416 ( 0.000 -6.589 0.000) 6.589 15.089 ( 0.000 -12.658 0.000) 12.658 15.404 ( 0.000 -22.662 0.000) 22.662 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 5.154 -5.165 0.000) 7.296 2.269 ( 5.165 -5.154 0.000) 7.296 2.800 ( -10.281 -7.014 -0.000) 12.446 2.800 ( 7.014 10.281 -0.000) 12.446 3.417 ( 2.710 -13.710 0.000) 13.975 3.417 ( 13.710 -2.710 0.000) 13.975 4.296 ( 8.122 -10.230 0.000) 13.062 4.296 ( 10.230 -8.122 0.000) 13.062 5.952 ( 4.125 -14.154 0.000) 14.743 5.952 ( 14.154 -4.125 0.000) 14.743 7.449 ( 0.439 -7.442 0.000) 7.455 7.449 ( 7.442 -0.439 0.000) 7.455 9.422 ( 1.602 -27.188 0.000) 27.235 9.422 ( 27.188 -1.602 0.000) 27.235 10.159 ( -17.036 -0.432 0.000) 17.042 10.159 ( 0.432 17.036 0.000) 17.042 10.394 ( 0.079 -0.792 0.000) 0.796 10.394 ( 0.792 -0.079 0.000) 0.796 10.709 ( 0.676 -5.643 0.000) 5.683 10.709 ( 5.643 -0.676 0.000) 5.683 12.260 ( -2.553 -5.440 0.000) 6.009 12.260 ( 5.440 2.553 0.000) 6.009 15.066 ( 7.157 -9.667 0.000) 12.028 15.066 ( 9.667 -7.157 0.000) 12.028 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 0.000 -8.012 0.000) 8.012 2.209 ( 0.000 -7.317 0.000) 7.317 2.732 ( -0.000 11.430 -0.000) 11.430 3.003 ( 0.000 -6.849 0.000) 6.849 3.180 ( 0.000 -2.240 0.000) 2.240 3.400 ( 0.000 -15.783 0.000) 15.783 4.140 ( 0.000 -3.348 0.000) 3.348 4.263 ( 0.000 -14.652 0.000) 14.652 5.807 ( 0.000 -4.187 0.000) 4.187 5.911 ( 0.000 -14.303 0.000) 14.303 7.369 ( 0.000 -0.162 0.000) 0.162 7.447 ( 0.000 -7.835 0.000) 7.835 9.101 ( 0.000 -0.893 0.000) 0.893 9.407 ( 0.000 -26.835 0.000) 26.835 10.144 ( -0.000 18.728 -0.000) 18.728 10.384 ( 0.000 -0.819 0.000) 0.819 10.408 ( 0.000 -2.115 0.000) 2.115 10.417 ( 0.000 -2.450 0.000) 2.450 10.564 ( -0.000 2.697 -0.000) 2.697 10.727 ( 0.000 -7.622 0.000) 7.622 12.198 ( -0.000 2.891 -0.000) 2.891 12.288 ( 0.000 -5.593 0.000) 5.593 14.932 ( 0.000 -3.966 0.000) 3.966 15.035 ( 0.000 -13.485 0.000) 13.485 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 0.000 0.000 -0.000) 0.000 2.119 ( 0.000 0.000 -0.000) 0.000 2.933 ( 0.000 0.000 -0.000) 0.000 2.933 ( 0.000 0.000 -0.000) 0.000 3.159 ( 0.000 0.000 -9.302) 9.302 3.159 ( -0.000 -0.000 9.302) 9.302 4.111 ( 0.000 0.000 -32.048) 32.048 4.111 ( -0.000 -0.000 32.048) 32.048 5.764 ( 0.000 0.000 -0.000) 0.000 5.764 ( 0.000 0.000 -0.000) 0.000 7.367 ( 0.000 0.000 -0.000) 0.000 7.367 ( 0.000 0.000 -0.000) 0.000 9.092 ( 0.000 0.000 -0.000) 0.000 9.092 ( 0.000 0.000 -0.000) 0.000 10.387 ( 0.000 0.000 -0.000) 0.000 10.387 ( 0.000 0.000 -0.000) 0.000 10.392 ( -0.000 -0.000 0.000) 0.000 10.392 ( -0.000 -0.000 0.000) 0.000 10.596 ( 0.000 0.000 -13.092) 13.092 10.596 ( -0.000 -0.000 13.092) 13.092 12.227 ( 0.000 0.000 -0.000) 0.000 12.227 ( 0.000 0.000 -0.000) 0.000 14.898 ( 0.000 0.000 -17.484) 17.484 14.898 ( -0.000 -0.000 17.484) 17.484 =================== 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 3/29040 10.0 9580.275 9580.275 4914.554 -0.000 -0.000 -0.000 3/29040 20.0 652.125 652.125 395.620 -0.000 -0.000 -0.000 3/29040 30.0 230.143 230.143 162.261 -0.000 -0.000 -0.000 3/29040 40.0 131.442 131.442 102.335 -0.000 -0.000 -0.000 3/29040 50.0 90.491 90.491 74.731 -0.000 -0.000 -0.000 3/29040 60.0 68.083 68.083 58.239 -0.000 -0.000 -0.000 3/29040 70.0 53.918 53.918 47.076 -0.000 -0.000 -0.000 3/29040 80.0 44.217 44.217 39.037 -0.000 -0.000 -0.000 3/29040 90.0 37.232 37.232 33.041 -0.000 -0.000 -0.000 3/29040 100.0 32.020 32.020 28.459 -0.000 -0.000 -0.000 3/29040 110.0 28.018 28.018 24.887 -0.000 -0.000 -0.000 3/29040 120.0 24.873 24.873 22.051 -0.000 -0.000 -0.000 3/29040 130.0 22.348 22.348 19.762 -0.000 -0.000 -0.000 3/29040 140.0 20.284 20.284 17.886 -0.000 -0.000 -0.000 3/29040 150.0 18.571 18.571 16.326 -0.000 -0.000 -0.000 3/29040 160.0 17.127 17.127 15.013 -0.000 -0.000 -0.000 3/29040 170.0 15.895 15.895 13.895 -0.000 -0.000 -0.000 3/29040 180.0 14.833 14.833 12.932 -0.000 -0.000 -0.000 3/29040 190.0 13.908 13.908 12.095 -0.000 -0.000 -0.000 3/29040 200.0 13.094 13.094 11.361 -0.000 -0.000 -0.000 3/29040 210.0 12.374 12.374 10.713 -0.000 -0.000 -0.000 3/29040 220.0 11.731 11.731 10.137 -0.000 -0.000 -0.000 3/29040 230.0 11.154 11.154 9.621 -0.000 -0.000 -0.000 3/29040 240.0 10.633 10.633 9.156 -0.000 -0.000 -0.000 3/29040 250.0 10.160 10.160 8.735 -0.000 -0.000 -0.000 3/29040 260.0 9.728 9.728 8.352 -0.000 -0.000 -0.000 3/29040 270.0 9.333 9.333 8.003 -0.000 -0.000 -0.000 3/29040 280.0 8.970 8.970 7.682 -0.000 -0.000 -0.000 3/29040 290.0 8.635 8.635 7.387 -0.000 -0.000 -0.000 3/29040 300.0 8.325 8.325 7.114 -0.000 -0.000 -0.000 3/29040 310.0 8.036 8.036 6.861 -0.000 -0.000 -0.000 3/29040 320.0 7.768 7.768 6.626 -0.000 -0.000 -0.000 3/29040 330.0 7.518 7.518 6.407 -0.000 -0.000 -0.000 3/29040 340.0 7.283 7.283 6.202 -0.000 -0.000 -0.000 3/29040 350.0 7.063 7.063 6.011 -0.000 -0.000 -0.000 3/29040 360.0 6.856 6.856 5.831 -0.000 -0.000 -0.000 3/29040 370.0 6.662 6.662 5.662 -0.000 -0.000 -0.000 3/29040 380.0 6.478 6.478 5.502 -0.000 -0.000 -0.000 3/29040 390.0 6.304 6.304 5.352 -0.000 -0.000 -0.000 3/29040 400.0 6.140 6.140 5.210 -0.000 -0.000 -0.000 3/29040 410.0 5.984 5.984 5.075 -0.000 -0.000 -0.000 3/29040 420.0 5.836 5.836 4.947 -0.000 -0.000 -0.000 3/29040 430.0 5.695 5.695 4.826 -0.000 -0.000 -0.000 3/29040 440.0 5.561 5.561 4.711 -0.000 -0.000 -0.000 3/29040 450.0 5.433 5.433 4.601 -0.000 -0.000 -0.000 3/29040 460.0 5.311 5.311 4.496 -0.000 -0.000 -0.000 3/29040 470.0 5.195 5.195 4.396 -0.000 -0.000 -0.000 3/29040 480.0 5.083 5.083 4.300 -0.000 -0.000 -0.000 3/29040 490.0 4.977 4.977 4.209 -0.000 -0.000 -0.000 3/29040 500.0 4.874 4.874 4.121 -0.000 -0.000 -0.000 3/29040 510.0 4.776 4.776 4.037 -0.000 -0.000 -0.000 3/29040 520.0 4.682 4.682 3.956 -0.000 -0.000 -0.000 3/29040 530.0 4.592 4.592 3.879 -0.000 -0.000 -0.000 3/29040 540.0 4.505 4.505 3.805 -0.000 -0.000 -0.000 3/29040 550.0 4.421 4.421 3.733 -0.000 -0.000 -0.000 3/29040 560.0 4.340 4.340 3.664 -0.000 -0.000 -0.000 3/29040 570.0 4.262 4.262 3.598 -0.000 -0.000 -0.000 3/29040 580.0 4.187 4.187 3.534 -0.000 -0.000 -0.000 3/29040 590.0 4.115 4.115 3.472 -0.000 -0.000 -0.000 3/29040 600.0 4.045 4.045 3.413 -0.000 -0.000 -0.000 3/29040 610.0 3.978 3.978 3.355 -0.000 -0.000 -0.000 3/29040 620.0 3.912 3.912 3.300 -0.000 -0.000 -0.000 3/29040 630.0 3.849 3.849 3.246 -0.000 -0.000 -0.000 3/29040 640.0 3.788 3.788 3.194 -0.000 -0.000 -0.000 3/29040 650.0 3.729 3.729 3.144 -0.000 -0.000 -0.000 3/29040 660.0 3.672 3.672 3.095 -0.000 -0.000 -0.000 3/29040 670.0 3.616 3.616 3.048 -0.000 -0.000 -0.000 3/29040 680.0 3.562 3.562 3.002 -0.000 -0.000 -0.000 3/29040 690.0 3.510 3.510 2.957 -0.000 -0.000 -0.000 3/29040 700.0 3.459 3.459 2.914 -0.000 -0.000 -0.000 3/29040 710.0 3.410 3.410 2.872 -0.000 -0.000 -0.000 3/29040 720.0 3.362 3.362 2.832 -0.000 -0.000 -0.000 3/29040 730.0 3.315 3.315 2.792 -0.000 -0.000 -0.000 3/29040 740.0 3.270 3.270 2.754 -0.000 -0.000 -0.000 3/29040 750.0 3.225 3.225 2.716 -0.000 -0.000 -0.000 3/29040 760.0 3.183 3.183 2.680 -0.000 -0.000 -0.000 3/29040 770.0 3.141 3.141 2.645 -0.000 -0.000 -0.000 3/29040 780.0 3.100 3.100 2.610 -0.000 -0.000 -0.000 3/29040 790.0 3.060 3.060 2.576 -0.000 -0.000 -0.000 3/29040 800.0 3.022 3.022 2.544 -0.000 -0.000 -0.000 3/29040 810.0 2.984 2.984 2.512 -0.000 -0.000 -0.000 3/29040 820.0 2.947 2.947 2.481 -0.000 -0.000 -0.000 3/29040 830.0 2.911 2.911 2.450 -0.000 -0.000 -0.000 3/29040 840.0 2.876 2.876 2.421 -0.000 -0.000 -0.000 3/29040 850.0 2.842 2.842 2.392 -0.000 -0.000 -0.000 3/29040 860.0 2.809 2.809 2.364 -0.000 -0.000 -0.000 3/29040 870.0 2.776 2.776 2.336 -0.000 -0.000 -0.000 3/29040 880.0 2.745 2.745 2.309 -0.000 -0.000 -0.000 3/29040 890.0 2.713 2.713 2.283 -0.000 -0.000 -0.000 3/29040 900.0 2.683 2.683 2.257 -0.000 -0.000 -0.000 3/29040 910.0 2.653 2.653 2.232 -0.000 -0.000 -0.000 3/29040 920.0 2.624 2.624 2.208 -0.000 -0.000 -0.000 3/29040 930.0 2.596 2.596 2.184 -0.000 -0.000 -0.000 3/29040 940.0 2.568 2.568 2.160 -0.000 -0.000 -0.000 3/29040 950.0 2.541 2.541 2.137 -0.000 -0.000 -0.000 3/29040 960.0 2.514 2.514 2.115 -0.000 -0.000 -0.000 3/29040 970.0 2.488 2.488 2.093 -0.000 -0.000 -0.000 3/29040 980.0 2.463 2.463 2.071 -0.000 -0.000 -0.000 3/29040 990.0 2.437 2.437 2.050 -0.000 -0.000 -0.000 3/29040 1000.0 2.413 2.413 2.029 -0.000 -0.000 -0.000 3/29040 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:09:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|