----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:03:49]------------------------- 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: I-42d (122) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.809150230000000 2.809150230000000 5.636565190000000 b 2.809150230000000 -2.809150230000000 5.636565190000000 c 2.809150230000000 2.809150230000000 -5.636565190000000 Atomic positions (fractional): *1 P 0.37500000000000 0.35101198535255 0.47601198535255 30.974 2 P 0.10101198535255 0.62500000000000 0.97601198535255 30.974 3 P 0.64898801464745 0.12500000000000 0.02398801464745 30.974 4 P 0.87500000000000 0.89898801464745 0.52398801464745 30.974 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *7 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 8 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.618300460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.618300460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.273130380000000 Atomic positions (fractional): *1 P 0.22601198535255 0.25000000000000 0.12500000000000 30.974 > 1 2 P 0.25000000000000 0.72601198535255 0.37500000000000 30.974 > 2 3 P 0.75000000000000 0.27398801464745 0.37500000000000 30.974 > 3 4 P 0.77398801464745 0.75000000000000 0.12500000000000 30.974 > 4 5 P 0.72601198535255 0.75000000000000 0.62500000000000 30.974 > 1 6 P 0.75000000000000 0.22601198535255 0.87500000000000 30.974 > 2 7 P 0.25000000000000 0.77398801464745 0.87500000000000 30.974 > 3 8 P 0.27398801464745 0.25000000000000 0.62500000000000 30.974 > 4 *9 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 10 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 6 11 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 12 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 6 *13 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 7 14 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 8 15 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 7 16 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.854901380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.854901380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.273130380000000 Atomic positions (fractional): *1 P 0.07533732845085 0.08333333333333 0.12500000000000 30.974 > 1 2 P 0.40867066178418 0.08333333333333 0.12500000000000 30.974 > 1 3 P 0.74200399511752 0.08333333333333 0.12500000000000 30.974 > 1 4 P 0.07533732845085 0.41666666666667 0.12500000000000 30.974 > 1 5 P 0.40867066178418 0.41666666666667 0.12500000000000 30.974 > 1 6 P 0.74200399511752 0.41666666666667 0.12500000000000 30.974 > 1 7 P 0.07533732845085 0.75000000000000 0.12500000000000 30.974 > 1 8 P 0.40867066178418 0.75000000000000 0.12500000000000 30.974 > 1 9 P 0.74200399511752 0.75000000000000 0.12500000000000 30.974 > 1 10 P 0.08333333333333 0.24200399511752 0.37500000000000 30.974 > 2 11 P 0.41666666666667 0.24200399511752 0.37500000000000 30.974 > 2 12 P 0.75000000000000 0.24200399511752 0.37500000000000 30.974 > 2 13 P 0.08333333333333 0.57533732845085 0.37500000000000 30.974 > 2 14 P 0.41666666666667 0.57533732845085 0.37500000000000 30.974 > 2 15 P 0.75000000000000 0.57533732845085 0.37500000000000 30.974 > 2 16 P 0.08333333333333 0.90867066178418 0.37500000000000 30.974 > 2 17 P 0.41666666666667 0.90867066178418 0.37500000000000 30.974 > 2 18 P 0.75000000000000 0.90867066178418 0.37500000000000 30.974 > 2 19 P 0.25000000000000 0.09132933821582 0.37500000000000 30.974 > 3 20 P 0.58333333333333 0.09132933821582 0.37500000000000 30.974 > 3 21 P 0.91666666666667 0.09132933821582 0.37500000000000 30.974 > 3 22 P 0.25000000000000 0.42466267154915 0.37500000000000 30.974 > 3 23 P 0.58333333333333 0.42466267154915 0.37500000000000 30.974 > 3 24 P 0.91666666666667 0.42466267154915 0.37500000000000 30.974 > 3 25 P 0.25000000000000 0.75799600488248 0.37500000000000 30.974 > 3 26 P 0.58333333333333 0.75799600488248 0.37500000000000 30.974 > 3 27 P 0.91666666666667 0.75799600488248 0.37500000000000 30.974 > 3 28 P 0.25799600488248 0.25000000000000 0.12500000000000 30.974 > 4 29 P 0.59132933821582 0.25000000000000 0.12500000000000 30.974 > 4 30 P 0.92466267154915 0.25000000000000 0.12500000000000 30.974 > 4 31 P 0.25799600488248 0.58333333333333 0.12500000000000 30.974 > 4 32 P 0.59132933821582 0.58333333333333 0.12500000000000 30.974 > 4 33 P 0.92466267154915 0.58333333333333 0.12500000000000 30.974 > 4 34 P 0.25799600488248 0.91666666666667 0.12500000000000 30.974 > 4 35 P 0.59132933821582 0.91666666666667 0.12500000000000 30.974 > 4 36 P 0.92466267154915 0.91666666666667 0.12500000000000 30.974 > 4 37 P 0.24200399511752 0.25000000000000 0.62500000000000 30.974 > 1 38 P 0.57533732845085 0.25000000000000 0.62500000000000 30.974 > 1 39 P 0.90867066178418 0.25000000000000 0.62500000000000 30.974 > 1 40 P 0.24200399511752 0.58333333333333 0.62500000000000 30.974 > 1 41 P 0.57533732845085 0.58333333333333 0.62500000000000 30.974 > 1 42 P 0.90867066178418 0.58333333333333 0.62500000000000 30.974 > 1 43 P 0.24200399511752 0.91666666666667 0.62500000000000 30.974 > 1 44 P 0.57533732845085 0.91666666666667 0.62500000000000 30.974 > 1 45 P 0.90867066178418 0.91666666666667 0.62500000000000 30.974 > 1 46 P 0.25000000000000 0.07533732845085 0.87500000000000 30.974 > 2 47 P 0.58333333333333 0.07533732845085 0.87500000000000 30.974 > 2 48 P 0.91666666666667 0.07533732845085 0.87500000000000 30.974 > 2 49 P 0.25000000000000 0.40867066178418 0.87500000000000 30.974 > 2 50 P 0.58333333333333 0.40867066178418 0.87500000000000 30.974 > 2 51 P 0.91666666666667 0.40867066178418 0.87500000000000 30.974 > 2 52 P 0.25000000000000 0.74200399511752 0.87500000000000 30.974 > 2 53 P 0.58333333333333 0.74200399511752 0.87500000000000 30.974 > 2 54 P 0.91666666666667 0.74200399511752 0.87500000000000 30.974 > 2 55 P 0.08333333333333 0.25799600488248 0.87500000000000 30.974 > 3 56 P 0.41666666666667 0.25799600488248 0.87500000000000 30.974 > 3 57 P 0.75000000000000 0.25799600488248 0.87500000000000 30.974 > 3 58 P 0.08333333333333 0.59132933821582 0.87500000000000 30.974 > 3 59 P 0.41666666666667 0.59132933821582 0.87500000000000 30.974 > 3 60 P 0.75000000000000 0.59132933821582 0.87500000000000 30.974 > 3 61 P 0.08333333333333 0.92466267154915 0.87500000000000 30.974 > 3 62 P 0.41666666666667 0.92466267154915 0.87500000000000 30.974 > 3 63 P 0.75000000000000 0.92466267154915 0.87500000000000 30.974 > 3 64 P 0.09132933821582 0.08333333333333 0.62500000000000 30.974 > 4 65 P 0.42466267154915 0.08333333333333 0.62500000000000 30.974 > 4 66 P 0.75799600488248 0.08333333333333 0.62500000000000 30.974 > 4 67 P 0.09132933821582 0.41666666666667 0.62500000000000 30.974 > 4 68 P 0.42466267154915 0.41666666666667 0.62500000000000 30.974 > 4 69 P 0.75799600488248 0.41666666666667 0.62500000000000 30.974 > 4 70 P 0.09132933821582 0.75000000000000 0.62500000000000 30.974 > 4 71 P 0.42466267154915 0.75000000000000 0.62500000000000 30.974 > 4 72 P 0.75799600488248 0.75000000000000 0.62500000000000 30.974 > 4 *73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 5 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 5 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 5 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 5 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 5 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 5 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 5 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 5 82 Zn 0.00000000000000 0.16666666666667 0.25000000000000 65.380 > 6 83 Zn 0.33333333333333 0.16666666666667 0.25000000000000 65.380 > 6 84 Zn 0.66666666666667 0.16666666666667 0.25000000000000 65.380 > 6 85 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 6 86 Zn 0.33333333333333 0.50000000000000 0.25000000000000 65.380 > 6 87 Zn 0.66666666666667 0.50000000000000 0.25000000000000 65.380 > 6 88 Zn 0.00000000000000 0.83333333333333 0.25000000000000 65.380 > 6 89 Zn 0.33333333333333 0.83333333333333 0.25000000000000 65.380 > 6 90 Zn 0.66666666666667 0.83333333333333 0.25000000000000 65.380 > 6 91 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 5 92 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 5 93 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 5 94 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 5 95 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 96 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 5 97 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 5 98 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 5 99 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 5 100 Zn 0.16666666666667 0.00000000000000 0.75000000000000 65.380 > 6 101 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 6 102 Zn 0.83333333333333 0.00000000000000 0.75000000000000 65.380 > 6 103 Zn 0.16666666666667 0.33333333333333 0.75000000000000 65.380 > 6 104 Zn 0.50000000000000 0.33333333333333 0.75000000000000 65.380 > 6 105 Zn 0.83333333333333 0.33333333333333 0.75000000000000 65.380 > 6 106 Zn 0.16666666666667 0.66666666666667 0.75000000000000 65.380 > 6 107 Zn 0.50000000000000 0.66666666666667 0.75000000000000 65.380 > 6 108 Zn 0.83333333333333 0.66666666666667 0.75000000000000 65.380 > 6 *109 Sn 0.16666666666667 0.16666666666667 0.00000000000000 118.710 > 7 110 Sn 0.50000000000000 0.16666666666667 0.00000000000000 118.710 > 7 111 Sn 0.83333333333333 0.16666666666667 0.00000000000000 118.710 > 7 112 Sn 0.16666666666667 0.50000000000000 0.00000000000000 118.710 > 7 113 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 7 114 Sn 0.83333333333333 0.50000000000000 0.00000000000000 118.710 > 7 115 Sn 0.16666666666667 0.83333333333333 0.00000000000000 118.710 > 7 116 Sn 0.50000000000000 0.83333333333333 0.00000000000000 118.710 > 7 117 Sn 0.83333333333333 0.83333333333333 0.00000000000000 118.710 > 7 118 Sn 0.16666666666667 0.00000000000000 0.25000000000000 118.710 > 8 119 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 8 120 Sn 0.83333333333333 0.00000000000000 0.25000000000000 118.710 > 8 121 Sn 0.16666666666667 0.33333333333333 0.25000000000000 118.710 > 8 122 Sn 0.50000000000000 0.33333333333333 0.25000000000000 118.710 > 8 123 Sn 0.83333333333333 0.33333333333333 0.25000000000000 118.710 > 8 124 Sn 0.16666666666667 0.66666666666667 0.25000000000000 118.710 > 8 125 Sn 0.50000000000000 0.66666666666667 0.25000000000000 118.710 > 8 126 Sn 0.83333333333333 0.66666666666667 0.25000000000000 118.710 > 8 127 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 7 128 Sn 0.33333333333333 0.00000000000000 0.50000000000000 118.710 > 7 129 Sn 0.66666666666667 0.00000000000000 0.50000000000000 118.710 > 7 130 Sn 0.00000000000000 0.33333333333333 0.50000000000000 118.710 > 7 131 Sn 0.33333333333333 0.33333333333333 0.50000000000000 118.710 > 7 132 Sn 0.66666666666667 0.33333333333333 0.50000000000000 118.710 > 7 133 Sn 0.00000000000000 0.66666666666667 0.50000000000000 118.710 > 7 134 Sn 0.33333333333333 0.66666666666667 0.50000000000000 118.710 > 7 135 Sn 0.66666666666667 0.66666666666667 0.50000000000000 118.710 > 7 136 Sn 0.00000000000000 0.16666666666667 0.75000000000000 118.710 > 8 137 Sn 0.33333333333333 0.16666666666667 0.75000000000000 118.710 > 8 138 Sn 0.66666666666667 0.16666666666667 0.75000000000000 118.710 > 8 139 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 8 140 Sn 0.33333333333333 0.50000000000000 0.75000000000000 118.710 > 8 141 Sn 0.66666666666667 0.50000000000000 0.75000000000000 118.710 > 8 142 Sn 0.00000000000000 0.83333333333333 0.75000000000000 118.710 > 8 143 Sn 0.33333333333333 0.83333333333333 0.75000000000000 118.710 > 8 144 Sn 0.66666666666667 0.83333333333333 0.75000000000000 118.710 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.7943792 0.0000000 0.0000000 0.0000000 14.7943792 0.0000000 0.0000000 0.0000000 13.5792192 -------------------------- Born effective charges -------------------------- 1 P -1.9893179 0.0000000 0.0000000 0.0000000 -2.2707404 0.0942031 0.0000000 -0.0304590 -2.1598666 2 P -2.2707404 0.0000000 0.0942031 0.0000000 -1.9893179 0.0000000 -0.0304590 0.0000000 -2.1598666 3 P -2.2707404 0.0000000 -0.0942031 0.0000000 -1.9893179 0.0000000 0.0304590 0.0000000 -2.1598666 4 P -1.9893179 0.0000000 0.0000000 0.0000000 -2.2707404 -0.0942031 0.0000000 0.0304590 -2.1598666 5 Zn 1.7549675 0.1783114 0.0000000 -0.1783114 1.7549675 0.0000000 0.0000000 0.0000000 1.6814937 6 Zn 1.7549675 -0.1783114 0.0000000 0.1783114 1.7549675 0.0000000 0.0000000 0.0000000 1.6814937 7 Sn 2.5050907 -0.3808828 0.0000000 0.3808828 2.5050907 0.0000000 0.0000000 0.0000000 2.6382395 8 Sn 2.5050907 0.3808828 0.0000000 -0.3808828 2.5050907 0.0000000 0.0000000 0.0000000 2.6382395 ---------------------------------------------------------------------------- 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: 702 Number of blocks in projector: 702 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (702, 691), data: False |-- (96, 93), data: True |-- (140, 138), data: True |-- (186, 182), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.032 Solver_block: 100 / 160 - Time: 0.855 Solver_block: 160 / 160 - Time: 0.576 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.490 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 702 Number of blocks in projector: 702 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (702, 691), data: False |-- (96, 93), data: True |-- (140, 138), data: True |-- (186, 182), data: True |-- (280, 278), 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 20:04:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:04:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.809150230000000 2.809150230000000 5.636565190000000 b 2.809150230000000 -2.809150230000000 5.636565190000000 c 2.809150230000000 2.809150230000000 -5.636565190000000 Atomic positions (fractional): 1 P 0.37500000000000 0.35101198535255 0.47601198535255 30.974 2 P 0.10101198535255 0.62500000000000 0.97601198535255 30.974 3 P 0.64898801464745 0.12500000000000 0.02398801464745 30.974 4 P 0.87500000000000 0.89898801464745 0.52398801464745 30.974 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 8 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.854901380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.854901380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.273130380000000 Atomic positions (fractional): 1 P 0.07533732845085 0.08333333333333 0.12500000000000 30.974 > 1 2 P 0.40867066178418 0.08333333333333 0.12500000000000 30.974 > 1 3 P 0.74200399511752 0.08333333333333 0.12500000000000 30.974 > 1 4 P 0.07533732845085 0.41666666666667 0.12500000000000 30.974 > 1 5 P 0.40867066178418 0.41666666666667 0.12500000000000 30.974 > 1 6 P 0.74200399511752 0.41666666666667 0.12500000000000 30.974 > 1 7 P 0.07533732845085 0.75000000000000 0.12500000000000 30.974 > 1 8 P 0.40867066178418 0.75000000000000 0.12500000000000 30.974 > 1 9 P 0.74200399511752 0.75000000000000 0.12500000000000 30.974 > 1 10 P 0.08333333333333 0.24200399511752 0.37500000000000 30.974 > 10 11 P 0.41666666666667 0.24200399511752 0.37500000000000 30.974 > 10 12 P 0.75000000000000 0.24200399511752 0.37500000000000 30.974 > 10 13 P 0.08333333333333 0.57533732845085 0.37500000000000 30.974 > 10 14 P 0.41666666666667 0.57533732845085 0.37500000000000 30.974 > 10 15 P 0.75000000000000 0.57533732845085 0.37500000000000 30.974 > 10 16 P 0.08333333333333 0.90867066178418 0.37500000000000 30.974 > 10 17 P 0.41666666666667 0.90867066178418 0.37500000000000 30.974 > 10 18 P 0.75000000000000 0.90867066178418 0.37500000000000 30.974 > 10 19 P 0.25000000000000 0.09132933821582 0.37500000000000 30.974 > 19 20 P 0.58333333333333 0.09132933821582 0.37500000000000 30.974 > 19 21 P 0.91666666666667 0.09132933821582 0.37500000000000 30.974 > 19 22 P 0.25000000000000 0.42466267154915 0.37500000000000 30.974 > 19 23 P 0.58333333333333 0.42466267154915 0.37500000000000 30.974 > 19 24 P 0.91666666666667 0.42466267154915 0.37500000000000 30.974 > 19 25 P 0.25000000000000 0.75799600488248 0.37500000000000 30.974 > 19 26 P 0.58333333333333 0.75799600488248 0.37500000000000 30.974 > 19 27 P 0.91666666666667 0.75799600488248 0.37500000000000 30.974 > 19 28 P 0.25799600488248 0.25000000000000 0.12500000000000 30.974 > 28 29 P 0.59132933821582 0.25000000000000 0.12500000000000 30.974 > 28 30 P 0.92466267154915 0.25000000000000 0.12500000000000 30.974 > 28 31 P 0.25799600488248 0.58333333333333 0.12500000000000 30.974 > 28 32 P 0.59132933821582 0.58333333333333 0.12500000000000 30.974 > 28 33 P 0.92466267154915 0.58333333333333 0.12500000000000 30.974 > 28 34 P 0.25799600488248 0.91666666666667 0.12500000000000 30.974 > 28 35 P 0.59132933821582 0.91666666666667 0.12500000000000 30.974 > 28 36 P 0.92466267154915 0.91666666666667 0.12500000000000 30.974 > 28 37 P 0.24200399511752 0.25000000000000 0.62500000000000 30.974 > 1 38 P 0.57533732845085 0.25000000000000 0.62500000000000 30.974 > 1 39 P 0.90867066178418 0.25000000000000 0.62500000000000 30.974 > 1 40 P 0.24200399511752 0.58333333333333 0.62500000000000 30.974 > 1 41 P 0.57533732845085 0.58333333333333 0.62500000000000 30.974 > 1 42 P 0.90867066178418 0.58333333333333 0.62500000000000 30.974 > 1 43 P 0.24200399511752 0.91666666666667 0.62500000000000 30.974 > 1 44 P 0.57533732845085 0.91666666666667 0.62500000000000 30.974 > 1 45 P 0.90867066178418 0.91666666666667 0.62500000000000 30.974 > 1 46 P 0.25000000000000 0.07533732845085 0.87500000000000 30.974 > 10 47 P 0.58333333333333 0.07533732845085 0.87500000000000 30.974 > 10 48 P 0.91666666666667 0.07533732845085 0.87500000000000 30.974 > 10 49 P 0.25000000000000 0.40867066178418 0.87500000000000 30.974 > 10 50 P 0.58333333333333 0.40867066178418 0.87500000000000 30.974 > 10 51 P 0.91666666666667 0.40867066178418 0.87500000000000 30.974 > 10 52 P 0.25000000000000 0.74200399511752 0.87500000000000 30.974 > 10 53 P 0.58333333333333 0.74200399511752 0.87500000000000 30.974 > 10 54 P 0.91666666666667 0.74200399511752 0.87500000000000 30.974 > 10 55 P 0.08333333333333 0.25799600488248 0.87500000000000 30.974 > 19 56 P 0.41666666666667 0.25799600488248 0.87500000000000 30.974 > 19 57 P 0.75000000000000 0.25799600488248 0.87500000000000 30.974 > 19 58 P 0.08333333333333 0.59132933821582 0.87500000000000 30.974 > 19 59 P 0.41666666666667 0.59132933821582 0.87500000000000 30.974 > 19 60 P 0.75000000000000 0.59132933821582 0.87500000000000 30.974 > 19 61 P 0.08333333333333 0.92466267154915 0.87500000000000 30.974 > 19 62 P 0.41666666666667 0.92466267154915 0.87500000000000 30.974 > 19 63 P 0.75000000000000 0.92466267154915 0.87500000000000 30.974 > 19 64 P 0.09132933821582 0.08333333333333 0.62500000000000 30.974 > 28 65 P 0.42466267154915 0.08333333333333 0.62500000000000 30.974 > 28 66 P 0.75799600488248 0.08333333333333 0.62500000000000 30.974 > 28 67 P 0.09132933821582 0.41666666666667 0.62500000000000 30.974 > 28 68 P 0.42466267154915 0.41666666666667 0.62500000000000 30.974 > 28 69 P 0.75799600488248 0.41666666666667 0.62500000000000 30.974 > 28 70 P 0.09132933821582 0.75000000000000 0.62500000000000 30.974 > 28 71 P 0.42466267154915 0.75000000000000 0.62500000000000 30.974 > 28 72 P 0.75799600488248 0.75000000000000 0.62500000000000 30.974 > 28 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 73 82 Zn 0.00000000000000 0.16666666666667 0.25000000000000 65.380 > 82 83 Zn 0.33333333333333 0.16666666666667 0.25000000000000 65.380 > 82 84 Zn 0.66666666666667 0.16666666666667 0.25000000000000 65.380 > 82 85 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 82 86 Zn 0.33333333333333 0.50000000000000 0.25000000000000 65.380 > 82 87 Zn 0.66666666666667 0.50000000000000 0.25000000000000 65.380 > 82 88 Zn 0.00000000000000 0.83333333333333 0.25000000000000 65.380 > 82 89 Zn 0.33333333333333 0.83333333333333 0.25000000000000 65.380 > 82 90 Zn 0.66666666666667 0.83333333333333 0.25000000000000 65.380 > 82 91 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 73 92 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 73 93 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 73 94 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 73 95 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 73 96 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 73 97 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 73 98 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 73 99 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 73 100 Zn 0.16666666666667 0.00000000000000 0.75000000000000 65.380 > 82 101 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 82 102 Zn 0.83333333333333 0.00000000000000 0.75000000000000 65.380 > 82 103 Zn 0.16666666666667 0.33333333333333 0.75000000000000 65.380 > 82 104 Zn 0.50000000000000 0.33333333333333 0.75000000000000 65.380 > 82 105 Zn 0.83333333333333 0.33333333333333 0.75000000000000 65.380 > 82 106 Zn 0.16666666666667 0.66666666666667 0.75000000000000 65.380 > 82 107 Zn 0.50000000000000 0.66666666666667 0.75000000000000 65.380 > 82 108 Zn 0.83333333333333 0.66666666666667 0.75000000000000 65.380 > 82 109 Sn 0.16666666666667 0.16666666666667 0.00000000000000 118.710 > 109 110 Sn 0.50000000000000 0.16666666666667 0.00000000000000 118.710 > 109 111 Sn 0.83333333333333 0.16666666666667 0.00000000000000 118.710 > 109 112 Sn 0.16666666666667 0.50000000000000 0.00000000000000 118.710 > 109 113 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 109 114 Sn 0.83333333333333 0.50000000000000 0.00000000000000 118.710 > 109 115 Sn 0.16666666666667 0.83333333333333 0.00000000000000 118.710 > 109 116 Sn 0.50000000000000 0.83333333333333 0.00000000000000 118.710 > 109 117 Sn 0.83333333333333 0.83333333333333 0.00000000000000 118.710 > 109 118 Sn 0.16666666666667 0.00000000000000 0.25000000000000 118.710 > 118 119 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 118 120 Sn 0.83333333333333 0.00000000000000 0.25000000000000 118.710 > 118 121 Sn 0.16666666666667 0.33333333333333 0.25000000000000 118.710 > 118 122 Sn 0.50000000000000 0.33333333333333 0.25000000000000 118.710 > 118 123 Sn 0.83333333333333 0.33333333333333 0.25000000000000 118.710 > 118 124 Sn 0.16666666666667 0.66666666666667 0.25000000000000 118.710 > 118 125 Sn 0.50000000000000 0.66666666666667 0.25000000000000 118.710 > 118 126 Sn 0.83333333333333 0.66666666666667 0.25000000000000 118.710 > 118 127 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 109 128 Sn 0.33333333333333 0.00000000000000 0.50000000000000 118.710 > 109 129 Sn 0.66666666666667 0.00000000000000 0.50000000000000 118.710 > 109 130 Sn 0.00000000000000 0.33333333333333 0.50000000000000 118.710 > 109 131 Sn 0.33333333333333 0.33333333333333 0.50000000000000 118.710 > 109 132 Sn 0.66666666666667 0.33333333333333 0.50000000000000 118.710 > 109 133 Sn 0.00000000000000 0.66666666666667 0.50000000000000 118.710 > 109 134 Sn 0.33333333333333 0.66666666666667 0.50000000000000 118.710 > 109 135 Sn 0.66666666666667 0.66666666666667 0.50000000000000 118.710 > 109 136 Sn 0.00000000000000 0.16666666666667 0.75000000000000 118.710 > 118 137 Sn 0.33333333333333 0.16666666666667 0.75000000000000 118.710 > 118 138 Sn 0.66666666666667 0.16666666666667 0.75000000000000 118.710 > 118 139 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 118 140 Sn 0.33333333333333 0.50000000000000 0.75000000000000 118.710 > 118 141 Sn 0.66666666666667 0.50000000000000 0.75000000000000 118.710 > 118 142 Sn 0.00000000000000 0.83333333333333 0.75000000000000 118.710 > 118 143 Sn 0.33333333333333 0.83333333333333 0.75000000000000 118.710 > 118 144 Sn 0.66666666666667 0.83333333333333 0.75000000000000 118.710 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.7943792 0.0000000 0.0000000 0.0000000 14.7943792 0.0000000 0.0000000 0.0000000 13.5792192 -------------------------- Born effective charges -------------------------- 1 P -1.9893179 0.0000000 0.0000000 0.0000000 -2.2707404 0.0942031 0.0000000 -0.0304590 -2.1598666 2 P -2.2707404 0.0000000 0.0942031 0.0000000 -1.9893179 0.0000000 -0.0304590 0.0000000 -2.1598666 3 P -2.2707404 0.0000000 -0.0942031 0.0000000 -1.9893179 0.0000000 0.0304590 0.0000000 -2.1598666 4 P -1.9893179 0.0000000 0.0000000 0.0000000 -2.2707404 -0.0942031 0.0000000 0.0304590 -2.1598666 5 Zn 1.7549675 0.1783114 0.0000000 -0.1783114 1.7549675 0.0000000 0.0000000 0.0000000 1.6814937 6 Zn 1.7549675 -0.1783114 0.0000000 0.1783114 1.7549675 0.0000000 0.0000000 0.0000000 1.6814937 7 Sn 2.5050907 -0.3808828 0.0000000 0.3808828 2.5050907 0.0000000 0.0000000 0.0000000 2.6382395 8 Sn 2.5050907 0.3808828 0.0000000 -0.3808828 2.5050907 0.0000000 0.0000000 0.0000000 2.6382395 ---------------------------------------------------------------------------- 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 20:04:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:04:17]------------------------- 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: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.809150230000000 2.809150230000000 5.636565190000000 b 2.809150230000000 -2.809150230000000 5.636565190000000 c 2.809150230000000 2.809150230000000 -5.636565190000000 Atomic positions (fractional): 1 P 0.37500000000000 0.35101198535255 0.47601198535255 30.974 2 P 0.10101198535255 0.62500000000000 0.97601198535255 30.974 3 P 0.64898801464745 0.12500000000000 0.02398801464745 30.974 4 P 0.87500000000000 0.89898801464745 0.52398801464745 30.974 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 8 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.854901380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.854901380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.273130380000000 Atomic positions (fractional): 1 P 0.07533732845085 0.08333333333333 0.12500000000000 30.974 > 1 2 P 0.40867066178418 0.08333333333333 0.12500000000000 30.974 > 1 3 P 0.74200399511752 0.08333333333333 0.12500000000000 30.974 > 1 4 P 0.07533732845085 0.41666666666667 0.12500000000000 30.974 > 1 5 P 0.40867066178418 0.41666666666667 0.12500000000000 30.974 > 1 6 P 0.74200399511752 0.41666666666667 0.12500000000000 30.974 > 1 7 P 0.07533732845085 0.75000000000000 0.12500000000000 30.974 > 1 8 P 0.40867066178418 0.75000000000000 0.12500000000000 30.974 > 1 9 P 0.74200399511752 0.75000000000000 0.12500000000000 30.974 > 1 10 P 0.08333333333333 0.24200399511752 0.37500000000000 30.974 > 10 11 P 0.41666666666667 0.24200399511752 0.37500000000000 30.974 > 10 12 P 0.75000000000000 0.24200399511752 0.37500000000000 30.974 > 10 13 P 0.08333333333333 0.57533732845085 0.37500000000000 30.974 > 10 14 P 0.41666666666667 0.57533732845085 0.37500000000000 30.974 > 10 15 P 0.75000000000000 0.57533732845085 0.37500000000000 30.974 > 10 16 P 0.08333333333333 0.90867066178418 0.37500000000000 30.974 > 10 17 P 0.41666666666667 0.90867066178418 0.37500000000000 30.974 > 10 18 P 0.75000000000000 0.90867066178418 0.37500000000000 30.974 > 10 19 P 0.25000000000000 0.09132933821582 0.37500000000000 30.974 > 19 20 P 0.58333333333333 0.09132933821582 0.37500000000000 30.974 > 19 21 P 0.91666666666667 0.09132933821582 0.37500000000000 30.974 > 19 22 P 0.25000000000000 0.42466267154915 0.37500000000000 30.974 > 19 23 P 0.58333333333333 0.42466267154915 0.37500000000000 30.974 > 19 24 P 0.91666666666667 0.42466267154915 0.37500000000000 30.974 > 19 25 P 0.25000000000000 0.75799600488248 0.37500000000000 30.974 > 19 26 P 0.58333333333333 0.75799600488248 0.37500000000000 30.974 > 19 27 P 0.91666666666667 0.75799600488248 0.37500000000000 30.974 > 19 28 P 0.25799600488248 0.25000000000000 0.12500000000000 30.974 > 28 29 P 0.59132933821582 0.25000000000000 0.12500000000000 30.974 > 28 30 P 0.92466267154915 0.25000000000000 0.12500000000000 30.974 > 28 31 P 0.25799600488248 0.58333333333333 0.12500000000000 30.974 > 28 32 P 0.59132933821582 0.58333333333333 0.12500000000000 30.974 > 28 33 P 0.92466267154915 0.58333333333333 0.12500000000000 30.974 > 28 34 P 0.25799600488248 0.91666666666667 0.12500000000000 30.974 > 28 35 P 0.59132933821582 0.91666666666667 0.12500000000000 30.974 > 28 36 P 0.92466267154915 0.91666666666667 0.12500000000000 30.974 > 28 37 P 0.24200399511752 0.25000000000000 0.62500000000000 30.974 > 1 38 P 0.57533732845085 0.25000000000000 0.62500000000000 30.974 > 1 39 P 0.90867066178418 0.25000000000000 0.62500000000000 30.974 > 1 40 P 0.24200399511752 0.58333333333333 0.62500000000000 30.974 > 1 41 P 0.57533732845085 0.58333333333333 0.62500000000000 30.974 > 1 42 P 0.90867066178418 0.58333333333333 0.62500000000000 30.974 > 1 43 P 0.24200399511752 0.91666666666667 0.62500000000000 30.974 > 1 44 P 0.57533732845085 0.91666666666667 0.62500000000000 30.974 > 1 45 P 0.90867066178418 0.91666666666667 0.62500000000000 30.974 > 1 46 P 0.25000000000000 0.07533732845085 0.87500000000000 30.974 > 10 47 P 0.58333333333333 0.07533732845085 0.87500000000000 30.974 > 10 48 P 0.91666666666667 0.07533732845085 0.87500000000000 30.974 > 10 49 P 0.25000000000000 0.40867066178418 0.87500000000000 30.974 > 10 50 P 0.58333333333333 0.40867066178418 0.87500000000000 30.974 > 10 51 P 0.91666666666667 0.40867066178418 0.87500000000000 30.974 > 10 52 P 0.25000000000000 0.74200399511752 0.87500000000000 30.974 > 10 53 P 0.58333333333333 0.74200399511752 0.87500000000000 30.974 > 10 54 P 0.91666666666667 0.74200399511752 0.87500000000000 30.974 > 10 55 P 0.08333333333333 0.25799600488248 0.87500000000000 30.974 > 19 56 P 0.41666666666667 0.25799600488248 0.87500000000000 30.974 > 19 57 P 0.75000000000000 0.25799600488248 0.87500000000000 30.974 > 19 58 P 0.08333333333333 0.59132933821582 0.87500000000000 30.974 > 19 59 P 0.41666666666667 0.59132933821582 0.87500000000000 30.974 > 19 60 P 0.75000000000000 0.59132933821582 0.87500000000000 30.974 > 19 61 P 0.08333333333333 0.92466267154915 0.87500000000000 30.974 > 19 62 P 0.41666666666667 0.92466267154915 0.87500000000000 30.974 > 19 63 P 0.75000000000000 0.92466267154915 0.87500000000000 30.974 > 19 64 P 0.09132933821582 0.08333333333333 0.62500000000000 30.974 > 28 65 P 0.42466267154915 0.08333333333333 0.62500000000000 30.974 > 28 66 P 0.75799600488248 0.08333333333333 0.62500000000000 30.974 > 28 67 P 0.09132933821582 0.41666666666667 0.62500000000000 30.974 > 28 68 P 0.42466267154915 0.41666666666667 0.62500000000000 30.974 > 28 69 P 0.75799600488248 0.41666666666667 0.62500000000000 30.974 > 28 70 P 0.09132933821582 0.75000000000000 0.62500000000000 30.974 > 28 71 P 0.42466267154915 0.75000000000000 0.62500000000000 30.974 > 28 72 P 0.75799600488248 0.75000000000000 0.62500000000000 30.974 > 28 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 73 82 Zn 0.00000000000000 0.16666666666667 0.25000000000000 65.380 > 82 83 Zn 0.33333333333333 0.16666666666667 0.25000000000000 65.380 > 82 84 Zn 0.66666666666667 0.16666666666667 0.25000000000000 65.380 > 82 85 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 82 86 Zn 0.33333333333333 0.50000000000000 0.25000000000000 65.380 > 82 87 Zn 0.66666666666667 0.50000000000000 0.25000000000000 65.380 > 82 88 Zn 0.00000000000000 0.83333333333333 0.25000000000000 65.380 > 82 89 Zn 0.33333333333333 0.83333333333333 0.25000000000000 65.380 > 82 90 Zn 0.66666666666667 0.83333333333333 0.25000000000000 65.380 > 82 91 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 73 92 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 73 93 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 73 94 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 73 95 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 73 96 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 73 97 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 73 98 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 73 99 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 73 100 Zn 0.16666666666667 0.00000000000000 0.75000000000000 65.380 > 82 101 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 82 102 Zn 0.83333333333333 0.00000000000000 0.75000000000000 65.380 > 82 103 Zn 0.16666666666667 0.33333333333333 0.75000000000000 65.380 > 82 104 Zn 0.50000000000000 0.33333333333333 0.75000000000000 65.380 > 82 105 Zn 0.83333333333333 0.33333333333333 0.75000000000000 65.380 > 82 106 Zn 0.16666666666667 0.66666666666667 0.75000000000000 65.380 > 82 107 Zn 0.50000000000000 0.66666666666667 0.75000000000000 65.380 > 82 108 Zn 0.83333333333333 0.66666666666667 0.75000000000000 65.380 > 82 109 Sn 0.16666666666667 0.16666666666667 0.00000000000000 118.710 > 109 110 Sn 0.50000000000000 0.16666666666667 0.00000000000000 118.710 > 109 111 Sn 0.83333333333333 0.16666666666667 0.00000000000000 118.710 > 109 112 Sn 0.16666666666667 0.50000000000000 0.00000000000000 118.710 > 109 113 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 109 114 Sn 0.83333333333333 0.50000000000000 0.00000000000000 118.710 > 109 115 Sn 0.16666666666667 0.83333333333333 0.00000000000000 118.710 > 109 116 Sn 0.50000000000000 0.83333333333333 0.00000000000000 118.710 > 109 117 Sn 0.83333333333333 0.83333333333333 0.00000000000000 118.710 > 109 118 Sn 0.16666666666667 0.00000000000000 0.25000000000000 118.710 > 118 119 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 118 120 Sn 0.83333333333333 0.00000000000000 0.25000000000000 118.710 > 118 121 Sn 0.16666666666667 0.33333333333333 0.25000000000000 118.710 > 118 122 Sn 0.50000000000000 0.33333333333333 0.25000000000000 118.710 > 118 123 Sn 0.83333333333333 0.33333333333333 0.25000000000000 118.710 > 118 124 Sn 0.16666666666667 0.66666666666667 0.25000000000000 118.710 > 118 125 Sn 0.50000000000000 0.66666666666667 0.25000000000000 118.710 > 118 126 Sn 0.83333333333333 0.66666666666667 0.25000000000000 118.710 > 118 127 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 109 128 Sn 0.33333333333333 0.00000000000000 0.50000000000000 118.710 > 109 129 Sn 0.66666666666667 0.00000000000000 0.50000000000000 118.710 > 109 130 Sn 0.00000000000000 0.33333333333333 0.50000000000000 118.710 > 109 131 Sn 0.33333333333333 0.33333333333333 0.50000000000000 118.710 > 109 132 Sn 0.66666666666667 0.33333333333333 0.50000000000000 118.710 > 109 133 Sn 0.00000000000000 0.66666666666667 0.50000000000000 118.710 > 109 134 Sn 0.33333333333333 0.66666666666667 0.50000000000000 118.710 > 109 135 Sn 0.66666666666667 0.66666666666667 0.50000000000000 118.710 > 109 136 Sn 0.00000000000000 0.16666666666667 0.75000000000000 118.710 > 118 137 Sn 0.33333333333333 0.16666666666667 0.75000000000000 118.710 > 118 138 Sn 0.66666666666667 0.16666666666667 0.75000000000000 118.710 > 118 139 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 118 140 Sn 0.33333333333333 0.50000000000000 0.75000000000000 118.710 > 118 141 Sn 0.66666666666667 0.50000000000000 0.75000000000000 118.710 > 118 142 Sn 0.00000000000000 0.83333333333333 0.75000000000000 118.710 > 118 143 Sn 0.33333333333333 0.83333333333333 0.75000000000000 118.710 > 118 144 Sn 0.66666666666667 0.83333333333333 0.75000000000000 118.710 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.7943792 0.0000000 0.0000000 0.0000000 14.7943792 0.0000000 0.0000000 0.0000000 13.5792192 -------------------------- Born effective charges -------------------------- 1 P -1.9893179 0.0000000 0.0000000 0.0000000 -2.2707404 0.0942031 0.0000000 -0.0304590 -2.1598666 2 P -2.2707404 0.0000000 0.0942031 0.0000000 -1.9893179 0.0000000 -0.0304590 0.0000000 -2.1598666 3 P -2.2707404 0.0000000 -0.0942031 0.0000000 -1.9893179 0.0000000 0.0304590 0.0000000 -2.1598666 4 P -1.9893179 0.0000000 0.0000000 0.0000000 -2.2707404 -0.0942031 0.0000000 0.0304590 -2.1598666 5 Zn 1.7549675 0.1783114 0.0000000 -0.1783114 1.7549675 0.0000000 0.0000000 0.0000000 1.6814937 6 Zn 1.7549675 -0.1783114 0.0000000 0.1783114 1.7549675 0.0000000 0.0000000 0.0000000 1.6814937 7 Sn 2.5050907 -0.3808828 0.0000000 0.3808828 2.5050907 0.0000000 0.0000000 0.0000000 2.6382395 8 Sn 2.5050907 0.3808828 0.0000000 -0.3808828 2.5050907 0.0000000 0.0000000 0.0000000 2.6382395 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 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: 0.74, Number of G-points: 297, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 75 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 2.343 ( -0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 -0.000 0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.524 ( -0.000 0.000 0.000) 0.000 9.722 ( -0.000 0.000 0.000) 0.000 9.722 ( 0.000 0.000 0.000) 0.000 9.860 ( -0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.899 ( -0.000 0.000 0.000) 0.000 10.499 ( -0.000 0.000 0.000) 0.000 10.552 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 15.726 15.726 0.000) 22.239 0.946 ( 22.803 22.803 0.000) 32.248 1.458 ( 34.606 34.606 0.000) 48.940 2.377 ( 1.246 1.246 0.000) 1.763 2.627 ( 10.447 10.447 0.000) 14.774 2.811 ( -4.855 -4.855 -0.000) 6.865 2.921 ( -3.802 -3.802 -0.000) 5.377 3.315 ( -1.641 -1.641 -0.000) 2.321 3.334 ( -1.019 -1.019 -0.000) 1.441 5.195 ( -2.096 -2.096 -0.000) 2.964 5.209 ( -1.723 -1.723 -0.000) 2.437 5.904 ( -6.693 -6.693 -0.000) 9.465 9.040 ( 2.175 2.175 0.000) 3.076 9.074 ( 2.413 2.413 0.000) 3.413 9.440 ( -3.196 -3.196 -0.000) 4.520 9.535 ( 0.637 0.637 0.000) 0.901 9.559 ( -2.866 -2.866 -0.000) 4.052 9.613 ( -1.686 -1.686 -0.000) 2.385 9.798 ( -1.090 -1.090 -0.000) 1.542 9.827 ( -0.439 -0.439 -0.000) 0.621 10.164 ( 6.940 6.940 0.000) 9.815 10.249 ( -0.299 -0.299 -0.000) 0.423 10.506 ( 0.358 0.358 0.000) 0.506 10.578 ( 1.010 1.010 0.000) 1.429 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 12.144 12.144 0.000) 17.175 1.755 ( 17.408 17.408 0.000) 24.619 2.394 ( -1.014 -1.014 -0.000) 1.434 2.551 ( -2.761 -2.761 -0.000) 3.904 2.580 ( -7.930 -7.930 -0.000) 11.215 2.662 ( 18.345 18.345 0.000) 25.944 3.029 ( -1.728 -1.728 -0.000) 2.443 3.201 ( -1.611 -1.611 -0.000) 2.279 3.281 ( 2.090 2.090 0.000) 2.955 5.139 ( 0.184 0.184 0.000) 0.261 5.169 ( 0.606 0.606 0.000) 0.858 5.599 ( -7.785 -7.785 -0.000) 11.010 9.105 ( 0.318 0.318 0.000) 0.450 9.195 ( 2.936 2.936 0.000) 4.152 9.364 ( 1.257 1.257 0.000) 1.778 9.497 ( -1.279 -1.279 -0.000) 1.809 9.523 ( -1.589 -1.589 -0.000) 2.248 9.582 ( 0.778 0.778 0.000) 1.100 9.747 ( -1.317 -1.317 -0.000) 1.862 9.799 ( -0.906 -0.906 -0.000) 1.281 10.233 ( -0.267 -0.267 -0.000) 0.378 10.368 ( 2.743 2.743 0.000) 3.880 10.517 ( 0.075 0.075 0.000) 0.106 10.596 ( -0.531 -0.531 -0.000) 0.751 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 8.865 8.865 0.000) 12.537 2.085 ( -4.489 -4.489 -0.000) 6.349 2.262 ( -6.941 -6.941 -0.000) 9.816 2.402 ( -1.541 -1.541 -0.000) 2.180 2.462 ( 8.693 8.693 0.000) 12.293 2.605 ( -12.873 -12.873 -0.000) 18.205 2.620 ( -14.982 -14.982 -0.000) 21.188 3.381 ( -0.135 -0.135 -0.000) 0.191 3.772 ( 20.222 20.222 0.000) 28.598 5.195 ( -1.496 -1.496 -0.000) 2.116 5.293 ( 5.192 5.192 0.000) 7.342 5.358 ( -1.099 -1.099 -0.000) 1.554 9.117 ( 0.906 0.906 0.000) 1.281 9.247 ( -0.315 -0.315 -0.000) 0.445 9.456 ( 0.177 0.177 0.000) 0.250 9.492 ( -0.066 -0.066 -0.000) 0.094 9.493 ( 3.630 3.630 0.000) 5.134 9.626 ( 1.850 1.850 0.000) 2.617 9.716 ( 0.031 0.031 0.000) 0.044 9.769 ( -0.410 -0.410 -0.000) 0.579 10.221 ( -1.277 -1.277 -0.000) 1.806 10.328 ( -4.516 -4.516 -0.000) 6.386 10.525 ( -2.481 -2.481 -0.000) 3.509 10.526 ( 0.144 0.144 0.000) 0.204 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 0.267 0.267 0.000) 0.378 1.880 ( -3.605 -3.605 -0.000) 5.099 2.037 ( -8.612 -8.612 -0.000) 12.179 2.049 ( -9.579 -9.579 -0.000) 13.547 2.203 ( 1.930 1.930 0.000) 2.729 2.335 ( -2.979 -2.979 -0.000) 4.213 2.886 ( 10.307 10.307 0.000) 14.577 3.238 ( -6.818 -6.818 -0.000) 9.642 4.458 ( 14.249 14.249 0.000) 20.151 4.919 ( -9.489 -9.489 -0.000) 13.419 5.486 ( 3.249 3.249 0.000) 4.595 5.489 ( 3.050 3.050 0.000) 4.314 9.165 ( 1.237 1.237 0.000) 1.750 9.210 ( -1.122 -1.122 -0.000) 1.587 9.475 ( 0.879 0.879 0.000) 1.243 9.499 ( -0.033 -0.033 -0.000) 0.046 9.682 ( 5.506 5.506 0.000) 7.787 9.721 ( 2.168 2.168 0.000) 3.066 9.740 ( 0.628 0.628 0.000) 0.888 9.778 ( 0.898 0.898 0.000) 1.271 10.064 ( -5.415 -5.415 -0.000) 7.658 10.089 ( -6.154 -6.154 -0.000) 8.704 10.481 ( 0.288 0.288 0.000) 0.407 10.509 ( -0.828 -0.828 -0.000) 1.171 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.000 -25.005 0.255) 25.007 1.437 ( -0.000 -22.719 -16.330) 27.979 2.179 ( -0.000 -27.503 -18.536) 33.166 2.529 ( 0.000 -7.502 1.050) 7.576 2.666 ( 0.000 -5.681 0.809) 5.739 2.703 ( 0.000 -1.472 1.226) 1.916 2.849 ( 0.000 -2.445 3.302) 4.108 3.118 ( 0.000 1.938 11.961) 12.117 3.363 ( 0.000 -2.764 2.096) 3.469 5.161 ( -0.000 10.180 -4.540) 11.146 5.287 ( -0.000 4.245 -8.007) 9.063 5.647 ( 0.000 10.931 10.668) 15.274 9.094 ( -0.000 0.457 -2.476) 2.518 9.163 ( -0.000 -3.941 -4.341) 5.863 9.348 ( -0.000 5.925 -1.149) 6.035 9.537 ( -0.000 0.908 -1.106) 1.430 9.552 ( -0.000 -0.791 -0.207) 0.818 9.640 ( -0.000 2.397 -2.268) 3.300 9.753 ( -0.000 2.696 -0.321) 2.715 9.833 ( 0.000 -0.219 0.657) 0.692 10.279 ( -0.000 -7.039 0.056) 7.039 10.303 ( 0.000 -3.524 1.743) 3.931 10.470 ( 0.000 -0.081 3.239) 3.240 10.528 ( 0.000 -1.552 2.753) 3.161 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 9.654 -9.654 -17.589) 22.267 0.934 ( 14.529 -14.529 -10.868) 23.244 1.919 ( 27.665 -27.665 -28.696) 48.520 2.365 ( 0.987 -0.987 1.043) 1.742 2.600 ( 7.336 -7.336 3.084) 10.823 2.740 ( -4.519 4.519 5.334) 8.324 2.832 ( -1.361 1.361 6.488) 6.767 3.228 ( 1.244 -1.244 7.510) 7.713 3.258 ( 1.908 -1.908 6.757) 7.276 5.295 ( -3.734 3.734 -8.121) 9.686 5.308 ( -3.240 3.240 -8.121) 9.324 5.769 ( -5.996 5.996 11.852) 14.573 9.093 ( 1.396 -1.396 -4.569) 4.977 9.121 ( 1.557 -1.557 -4.172) 4.718 9.435 ( -3.062 3.062 0.378) 4.347 9.532 ( 1.262 -1.262 0.533) 1.863 9.573 ( -2.697 2.697 -1.176) 3.991 9.650 ( -2.328 2.328 -2.392) 4.069 9.800 ( -0.991 0.991 -0.185) 1.414 9.827 ( -0.676 0.676 0.073) 0.958 10.175 ( 6.409 -6.409 -0.840) 9.102 10.244 ( -0.562 0.562 0.147) 0.808 10.472 ( 0.785 -0.785 2.883) 3.089 10.524 ( 1.209 -1.209 4.512) 4.825 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 16.466 3.580 2.079) 16.979 1.731 ( 22.303 -4.643 -4.890) 23.300 2.337 ( -2.795 -2.113 1.176) 3.696 2.510 ( -7.871 -6.543 2.015) 10.432 2.652 ( 7.068 -9.311 2.628) 11.981 2.938 ( -2.548 -1.033 1.887) 3.335 3.152 ( 8.825 2.986 -2.485) 9.642 3.252 ( 20.095 12.722 -8.192) 25.154 3.335 ( 0.138 -2.255 -1.816) 2.899 4.970 ( -10.430 3.923 2.571) 11.436 5.187 ( -3.772 0.024 -4.758) 6.072 5.424 ( -8.755 -0.981 6.120) 10.727 9.053 ( -4.009 1.434 -0.885) 4.349 9.233 ( 2.038 0.190 -1.342) 2.448 9.323 ( 2.124 0.565 0.315) 2.220 9.530 ( -0.142 0.187 -1.967) 1.981 9.572 ( -0.142 -0.477 -1.252) 1.347 9.592 ( 0.071 0.978 -2.389) 2.582 9.713 ( -2.250 0.876 -0.900) 2.577 9.824 ( 0.405 -1.536 1.089) 1.926 10.299 ( 1.897 -3.161 2.159) 4.273 10.402 ( 2.922 -0.558 1.243) 3.224 10.482 ( -0.940 1.430 1.967) 2.607 10.562 ( 1.039 -0.638 0.864) 1.494 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 12.975 -3.641 -0.453) 13.484 2.053 ( -1.770 0.614 3.289) 3.785 2.220 ( -0.210 -4.912 -2.130) 5.358 2.368 ( 9.426 -2.129 5.408) 11.074 2.544 ( -6.427 -10.294 1.671) 12.250 2.614 ( -4.005 -9.637 0.804) 10.467 2.921 ( -8.108 -15.089 -9.680) 19.675 3.301 ( -1.259 -2.914 6.807) 7.511 4.054 ( 21.372 14.862 -12.482) 28.869 4.966 ( -6.420 11.384 8.100) 15.376 5.191 ( -2.255 3.823 -0.926) 4.534 5.292 ( -3.268 1.456 -0.451) 3.606 9.050 ( -1.195 3.756 -0.510) 3.975 9.260 ( 1.152 -0.624 0.267) 1.337 9.359 ( 0.435 0.179 3.840) 3.868 9.509 ( 0.152 -1.608 0.311) 1.645 9.573 ( 1.466 0.347 -2.910) 3.277 9.671 ( 0.953 3.494 -4.195) 5.542 9.717 ( 0.271 1.821 -1.057) 2.123 9.799 ( 0.614 -1.656 0.733) 1.912 10.278 ( 1.229 -2.918 0.968) 3.311 10.364 ( -1.299 -3.264 0.682) 3.578 10.453 ( -3.313 -1.077 1.478) 3.784 10.525 ( -0.584 -2.598 0.438) 2.699 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -2.985 -2.277 0.711) 3.821 1.959 ( -13.419 -6.100 0.594) 14.752 2.059 ( -0.528 -5.075 -5.602) 7.577 2.193 ( 7.237 -2.262 2.345) 7.936 2.427 ( 1.824 -10.458 1.113) 10.674 2.558 ( 3.375 -10.385 -9.243) 14.307 2.764 ( 13.339 5.214 6.282) 15.639 3.108 ( -5.175 -9.406 8.425) 13.647 4.640 ( 12.071 10.738 -8.898) 18.444 4.970 ( -7.550 -1.810 -2.735) 8.231 5.184 ( -6.154 8.397 6.344) 12.191 5.382 ( -1.623 6.504 0.582) 6.729 9.132 ( 0.847 4.028 -0.628) 4.163 9.223 ( -2.156 -1.804 -1.098) 3.018 9.381 ( -0.550 1.989 5.850) 6.203 9.522 ( 3.828 -2.115 2.392) 4.984 9.617 ( 0.848 1.583 -0.710) 1.931 9.739 ( -0.860 2.629 -3.612) 4.550 9.760 ( 0.860 0.611 -0.756) 1.298 9.787 ( 0.559 -0.838 0.362) 1.070 10.156 ( -1.553 -5.416 -1.842) 5.927 10.297 ( 1.489 -5.340 -5.302) 7.671 10.396 ( -0.183 1.930 3.232) 3.769 10.458 ( -1.999 -1.606 2.280) 3.431 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -0.000 -12.060 0.358) 12.065 2.348 ( -0.000 3.139 -2.317) 3.901 2.396 ( -0.000 -0.981 -4.208) 4.321 2.502 ( -0.000 -3.809 -4.686) 6.039 2.680 ( 0.000 1.616 7.337) 7.513 2.736 ( 0.000 0.027 3.782) 3.782 3.177 ( 0.000 -5.922 3.603) 6.932 3.345 ( -0.000 2.011 -0.532) 2.080 3.857 ( -0.000 -18.097 -10.177) 20.762 4.557 ( 0.000 16.848 2.205) 16.992 5.123 ( 0.000 0.406 4.680) 4.698 5.250 ( -0.000 3.382 -1.623) 3.752 8.989 ( -0.000 2.060 -0.186) 2.068 9.231 ( -0.000 1.116 -0.535) 1.237 9.460 ( -0.000 -2.683 -1.860) 3.265 9.530 ( 0.000 -1.304 0.812) 1.536 9.581 ( -0.000 2.151 -0.676) 2.255 9.626 ( -0.000 0.340 -0.455) 0.568 9.683 ( -0.000 0.949 -0.109) 0.955 9.809 ( 0.000 0.138 0.056) 0.148 10.318 ( -0.000 -1.022 -0.011) 1.022 10.357 ( 0.000 0.035 2.342) 2.342 10.456 ( 0.000 -1.006 0.170) 1.020 10.619 ( -0.000 -1.693 0.115) 1.696 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 3.028 -15.105 -2.148) 15.554 1.973 ( -15.010 -15.946 -12.875) 25.404 2.359 ( -6.518 -2.118 -0.042) 6.854 2.401 ( -6.752 1.506 3.490) 7.748 2.583 ( -8.643 -5.977 2.592) 10.823 2.846 ( 7.682 7.115 6.733) 12.448 3.065 ( 3.020 -5.175 7.065) 9.263 3.326 ( -2.798 -1.526 2.212) 3.879 3.636 ( 19.009 -21.759 -20.290) 35.305 4.952 ( 0.716 17.406 -0.445) 17.426 5.189 ( 1.479 3.902 8.523) 9.490 5.320 ( -2.806 4.621 -1.296) 5.559 9.073 ( 1.105 4.499 -0.723) 4.689 9.272 ( -0.723 1.827 -2.008) 2.810 9.332 ( -3.186 -2.230 -1.508) 4.171 9.567 ( 1.884 0.405 -1.023) 2.182 9.602 ( 1.458 -1.425 -1.002) 2.272 9.642 ( -0.132 1.155 -1.406) 1.824 9.732 ( 1.371 2.000 -0.516) 2.479 9.807 ( -0.655 0.174 -0.100) 0.685 10.259 ( -2.498 -1.860 0.797) 3.214 10.347 ( -0.020 -1.848 3.404) 3.874 10.436 ( 1.165 -0.882 1.979) 2.460 10.543 ( -1.298 -3.253 0.866) 3.608 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 4.514 -4.514 -10.049) 11.905 1.565 ( 6.261 -6.261 -8.695) 12.411 2.221 ( -2.096 2.096 3.657) 4.708 2.350 ( -3.387 3.387 2.568) 5.435 2.408 ( -2.326 2.326 1.726) 3.716 3.014 ( 3.360 -3.360 5.528) 7.290 3.131 ( 0.040 -0.040 4.403) 4.403 3.196 ( 1.010 -1.010 6.120) 6.284 3.633 ( 22.693 -22.693 -23.169) 39.582 5.170 ( -5.656 5.656 2.966) 8.531 5.246 ( -6.426 6.426 -3.143) 9.616 5.320 ( -2.090 2.090 7.067) 7.661 9.169 ( -1.599 1.599 -2.494) 3.367 9.204 ( -1.078 1.078 -0.971) 1.807 9.326 ( -1.614 1.614 -0.674) 2.380 9.591 ( 0.972 -0.972 -1.874) 2.324 9.601 ( 0.554 -0.554 -2.413) 2.537 9.656 ( 0.646 -0.646 -1.132) 1.455 9.782 ( -0.209 0.209 -1.173) 1.209 9.791 ( -0.811 0.811 0.246) 1.173 10.205 ( -0.959 0.959 0.227) 1.375 10.307 ( 1.837 -1.837 2.765) 3.794 10.459 ( 0.674 -0.674 4.690) 4.785 10.486 ( 1.261 -1.261 1.042) 2.065 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -10.756 0.317 -0.655) 10.781 2.174 ( 0.504 -10.387 2.311) 10.653 2.385 ( -8.843 -7.247 3.218) 11.878 2.466 ( -3.831 -4.306 2.695) 6.362 2.637 ( 7.869 -2.964 -3.863) 9.254 2.687 ( 1.773 -3.390 -3.320) 5.065 3.152 ( -3.635 -3.007 -5.059) 6.918 3.304 ( 2.671 -4.415 1.417) 5.351 4.019 ( -14.997 14.529 11.288) 23.736 4.618 ( 13.995 6.083 -3.734) 15.710 5.145 ( 0.885 1.948 -2.772) 3.502 5.254 ( 1.786 0.697 -0.074) 1.919 9.007 ( 1.840 1.799 0.157) 2.578 9.241 ( 0.848 1.031 0.574) 1.453 9.383 ( -1.948 -4.910 0.273) 5.289 9.552 ( 0.943 -0.839 0.734) 1.460 9.618 ( -0.627 1.656 0.936) 2.003 9.632 ( 0.319 2.925 -0.188) 2.948 9.702 ( 0.862 1.744 0.301) 1.968 9.804 ( 0.093 -0.510 0.102) 0.528 10.300 ( -1.896 -1.652 0.016) 2.515 10.353 ( 0.757 -0.463 -2.069) 2.251 10.451 ( -0.518 -0.556 -0.387) 0.853 10.589 ( -1.252 -2.879 -0.207) 3.146 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -16.859 -1.868 1.791) 17.056 1.736 ( -9.455 -0.551 3.654) 10.152 2.215 ( 0.667 -6.101 -1.360) 6.286 2.290 ( 1.092 -4.785 -0.811) 4.975 2.424 ( -3.707 -6.937 0.732) 7.899 2.944 ( 11.126 1.550 -1.161) 11.294 3.077 ( 1.843 -2.519 -7.517) 8.139 3.221 ( 1.231 -7.848 -0.831) 7.988 4.048 ( -18.792 20.949 19.909) 34.473 4.988 ( 10.943 3.153 -3.432) 11.894 5.180 ( 0.777 -3.105 -1.956) 3.751 5.299 ( 0.684 1.508 -4.622) 4.910 9.106 ( 3.268 2.281 0.659) 4.040 9.229 ( -2.300 -3.105 0.754) 3.937 9.301 ( 0.872 -0.127 -0.156) 0.895 9.574 ( 2.204 -0.833 2.030) 3.110 9.611 ( -0.213 -0.157 2.087) 2.104 9.688 ( -2.032 3.471 0.621) 4.070 9.761 ( 1.123 1.298 0.591) 1.815 9.790 ( -0.137 -0.756 0.805) 1.113 10.210 ( -1.624 -2.023 -0.887) 2.742 10.342 ( -1.244 -0.436 -1.913) 2.324 10.448 ( 1.263 -0.232 -2.802) 3.082 10.508 ( -0.666 -2.124 -1.256) 2.556 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.000 20.682 -3.464) 20.970 1.836 ( 0.000 17.276 13.228) 21.758 2.348 ( -0.000 -1.189 -0.214) 1.208 2.575 ( 0.000 -10.964 2.311) 11.205 2.766 ( -0.000 6.746 -2.028) 7.044 2.964 ( -0.000 9.519 -4.153) 10.385 3.049 ( 0.000 24.919 6.223) 25.684 3.134 ( -0.000 6.738 -4.519) 8.113 3.373 ( 0.000 -1.470 1.268) 1.941 4.930 ( -0.000 -12.925 -1.656) 13.031 5.188 ( 0.000 -5.734 6.645) 8.777 5.433 ( -0.000 -9.722 -7.149) 12.068 9.038 ( 0.000 -4.502 1.112) 4.638 9.229 ( 0.000 1.865 2.048) 2.770 9.318 ( 0.000 3.290 1.439) 3.591 9.528 ( 0.000 -0.123 0.773) 0.783 9.560 ( 0.000 0.047 1.306) 1.307 9.600 ( 0.000 -1.498 2.266) 2.717 9.702 ( 0.000 -2.286 0.659) 2.380 9.841 ( -0.000 0.463 -1.604) 1.670 10.336 ( -0.000 1.322 -2.857) 3.148 10.409 ( 0.000 4.185 -0.144) 4.188 10.461 ( -0.000 -1.052 -3.257) 3.422 10.568 ( -0.000 2.337 -0.241) 2.349 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 0.445 9.760 -1.855) 9.945 2.065 ( -3.037 7.956 4.452) 9.610 2.313 ( -3.610 0.562 5.263) 6.407 2.370 ( 1.387 -1.884 2.959) 3.772 2.762 ( -8.558 1.096 -5.114) 10.029 2.807 ( -10.020 -6.800 -7.261) 14.119 3.151 ( -7.471 -5.701 4.725) 10.519 3.336 ( -1.050 1.549 -3.385) 3.868 3.801 ( 9.984 28.080 7.440) 30.717 4.755 ( 8.688 -10.952 -7.892) 16.053 5.104 ( 3.764 -4.544 5.224) 7.881 5.289 ( -0.319 -4.401 -1.911) 4.809 8.989 ( 2.262 -1.749 1.040) 3.043 9.259 ( 0.433 1.118 -1.548) 1.958 9.381 ( -1.885 2.366 -0.173) 3.030 9.530 ( -0.591 0.497 0.846) 1.146 9.568 ( 0.561 0.244 2.855) 2.920 9.606 ( 2.557 0.687 2.124) 3.394 9.683 ( 1.327 -0.503 0.773) 1.617 9.832 ( -1.429 0.395 -1.767) 2.306 10.323 ( -1.684 0.364 -1.564) 2.327 10.412 ( -1.598 -1.904 -2.468) 3.503 10.459 ( 0.171 -0.905 -0.582) 1.090 10.581 ( -2.422 0.552 0.829) 2.619 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -2.008 -7.450 -2.167) 8.015 2.110 ( -3.573 2.331 -4.455) 6.168 2.206 ( -8.354 -3.370 4.941) 10.274 2.255 ( -10.770 -7.043 -5.047) 13.823 2.621 ( -4.149 2.953 -1.672) 5.360 2.660 ( 0.066 7.560 -1.010) 7.628 2.801 ( -11.191 -2.274 11.596) 16.275 3.260 ( -5.810 -2.854 -3.647) 7.430 4.440 ( 9.530 15.763 2.715) 18.619 4.827 ( 12.702 -6.060 -8.385) 16.382 5.131 ( 1.540 -2.675 2.788) 4.159 5.245 ( 4.355 -2.242 2.750) 5.617 9.054 ( 3.619 1.686 0.353) 4.008 9.272 ( -2.547 -0.252 0.382) 2.588 9.348 ( 0.574 -0.753 -4.976) 5.065 9.547 ( -0.593 2.988 -0.946) 3.190 9.602 ( 0.284 1.519 1.983) 2.514 9.672 ( 3.561 -0.594 3.870) 5.292 9.736 ( 1.900 1.320 0.558) 2.380 9.811 ( -1.454 0.482 -0.974) 1.815 10.263 ( -4.629 -2.367 -1.197) 5.336 10.347 ( 0.848 -1.305 -0.694) 1.704 10.403 ( -2.807 -0.855 1.486) 3.289 10.506 ( -3.263 -1.415 0.053) 3.557 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 2.933 -2.933 -4.566) 6.168 1.840 ( -0.568 0.568 -6.971) 7.018 2.048 ( -1.503 1.503 5.989) 6.355 2.338 ( -3.953 3.953 -2.373) 6.074 2.455 ( -1.852 1.852 -8.695) 9.081 2.653 ( -6.229 6.229 12.634) 15.402 2.993 ( -2.458 2.458 -0.084) 3.477 3.029 ( -3.047 3.047 0.709) 4.367 4.731 ( 8.110 -8.110 -7.889) 13.920 4.903 ( -3.656 3.656 5.812) 7.779 5.070 ( 2.275 -2.275 -1.856) 3.714 5.299 ( 6.332 -6.332 3.074) 9.468 9.168 ( -0.217 0.217 0.242) 0.390 9.172 ( 0.104 -0.104 -0.177) 0.230 9.365 ( 0.938 -0.938 -5.486) 5.644 9.589 ( -2.357 2.357 -1.090) 3.507 9.627 ( -0.113 0.113 -0.130) 0.206 9.703 ( 2.631 -2.631 4.760) 6.042 9.770 ( -0.403 0.403 -0.719) 0.917 9.799 ( -0.568 0.568 0.226) 0.835 10.164 ( -2.150 2.150 -0.441) 3.072 10.315 ( -0.211 0.211 2.910) 2.925 10.415 ( 0.442 -0.442 -0.715) 0.949 10.427 ( -1.178 1.178 0.414) 1.717 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -23.590 2.818 2.684) 23.909 1.323 ( -20.207 1.872 6.438) 21.291 2.351 ( -6.668 4.532 1.912) 8.285 2.493 ( -10.779 0.439 4.201) 11.578 2.624 ( -0.955 -4.387 -4.815) 6.584 2.704 ( -6.228 5.583 8.713) 12.078 2.941 ( -9.138 8.203 -1.246) 12.343 3.175 ( 3.170 4.006 -6.040) 7.910 3.329 ( -2.158 -3.381 -1.122) 4.165 5.161 ( 8.641 0.023 3.585) 9.355 5.254 ( 3.027 -3.134 6.220) 7.594 5.611 ( 9.433 -3.499 -9.825) 14.063 9.107 ( 0.739 1.155 2.170) 2.567 9.172 ( -3.439 0.781 2.966) 4.608 9.346 ( 4.281 -0.240 0.282) 4.297 9.537 ( 0.734 0.004 1.607) 1.767 9.559 ( -1.089 0.415 0.159) 1.176 9.613 ( 1.600 -1.804 2.529) 3.495 9.762 ( 2.507 0.432 0.542) 2.601 9.819 ( 0.046 -1.162 -0.397) 1.229 10.258 ( -1.806 -2.773 -1.407) 3.596 10.307 ( -6.216 2.103 -0.181) 6.565 10.486 ( -0.438 1.214 -2.123) 2.484 10.545 ( -0.845 1.145 -3.420) 3.704 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 31.535 0.000) 31.535 0.655 ( 0.000 31.523 0.000) 31.523 0.965 ( 0.000 48.077 0.000) 48.077 2.418 ( 0.000 7.064 0.000) 7.064 2.457 ( 0.000 10.575 0.000) 10.575 2.859 ( -0.000 -5.286 -0.000) 5.286 2.967 ( -0.000 -5.862 -0.000) 5.862 3.331 ( -0.000 -0.755 -0.000) 0.755 3.345 ( 0.000 0.312 0.000) 0.312 5.215 ( -0.000 -2.881 -0.000) 2.881 5.228 ( -0.000 -2.228 -0.000) 2.228 5.972 ( -0.000 -7.576 -0.000) 7.576 9.017 ( 0.000 2.312 0.000) 2.312 9.049 ( 0.000 2.274 0.000) 2.274 9.458 ( -0.000 -3.414 -0.000) 3.414 9.527 ( 0.000 0.211 0.000) 0.211 9.595 ( -0.000 -7.396 -0.000) 7.396 9.643 ( -0.000 -0.535 -0.000) 0.535 9.802 ( -0.000 -2.349 -0.000) 2.349 9.833 ( 0.000 0.006 0.000) 0.006 10.080 ( 0.000 10.555 0.000) 10.555 10.279 ( 0.000 2.409 0.000) 2.409 10.502 ( 0.000 0.271 0.000) 0.271 10.556 ( 0.000 0.288 0.000) 0.288 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -3.039 25.811 0.000) 25.990 1.407 ( 15.960 22.382 0.000) 27.490 2.161 ( 22.832 34.174 0.000) 41.100 2.465 ( -6.102 6.394 0.000) 8.838 2.674 ( -3.201 -7.441 -0.000) 8.100 2.703 ( -3.115 -4.575 -0.000) 5.535 2.954 ( 6.687 8.741 0.000) 11.005 3.268 ( -3.351 -3.007 -0.000) 4.502 3.307 ( -2.952 -1.526 -0.000) 3.323 5.135 ( 0.152 -3.874 -0.000) 3.877 5.162 ( 0.073 -3.006 -0.000) 3.007 5.723 ( -4.466 -11.018 -0.000) 11.889 9.081 ( 1.468 0.888 0.000) 1.715 9.139 ( 2.333 3.917 0.000) 4.559 9.343 ( 0.866 -4.414 -0.000) 4.498 9.516 ( -0.466 -1.274 -0.000) 1.356 9.552 ( 0.593 0.715 0.000) 0.929 9.586 ( -2.518 -1.327 -0.000) 2.847 9.755 ( 0.337 -2.811 -0.000) 2.832 9.824 ( -1.408 0.308 -0.000) 1.441 10.278 ( -3.797 2.577 -0.000) 4.589 10.306 ( 2.857 6.755 0.000) 7.334 10.511 ( 0.412 0.071 0.000) 0.418 10.586 ( 1.435 -0.132 0.000) 1.441 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.373 19.031 0.000) 19.035 2.040 ( 10.490 9.695 0.000) 14.284 2.373 ( -2.746 -2.580 -0.000) 3.768 2.382 ( -4.278 -9.738 -0.000) 10.636 2.511 ( -7.600 3.123 -0.000) 8.216 2.848 ( -10.352 -3.854 -0.000) 11.046 2.903 ( -12.700 -9.206 -0.000) 15.686 3.353 ( 2.686 3.378 0.000) 4.316 3.398 ( 16.115 22.303 0.000) 27.516 5.136 ( 5.115 -0.894 0.000) 5.193 5.180 ( 5.615 0.205 0.000) 5.619 5.430 ( -4.255 -8.798 -0.000) 9.773 9.083 ( 2.224 -2.166 -0.000) 3.104 9.242 ( 0.920 1.702 0.000) 1.934 9.399 ( 4.136 2.242 0.000) 4.705 9.481 ( -1.147 0.033 -0.000) 1.148 9.519 ( -2.057 0.666 -0.000) 2.163 9.591 ( 1.605 0.319 0.000) 1.636 9.715 ( 0.384 -1.424 -0.000) 1.475 9.794 ( -1.995 0.375 -0.000) 2.030 10.256 ( -2.694 1.975 -0.000) 3.340 10.396 ( -2.154 -0.183 -0.000) 2.161 10.515 ( 0.679 -0.235 0.000) 0.718 10.565 ( -1.294 -2.516 -0.000) 2.829 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -1.972 8.718 0.000) 8.938 1.983 ( -5.923 -4.372 -0.000) 7.362 2.163 ( -3.274 -2.097 -0.000) 3.888 2.299 ( -15.652 -12.867 -0.000) 20.262 2.355 ( -15.632 -9.388 -0.000) 18.234 2.451 ( -8.522 2.518 -0.000) 8.886 2.667 ( 11.426 9.678 0.000) 14.974 3.339 ( -3.506 -4.231 -0.000) 5.495 4.166 ( 14.808 19.202 0.000) 24.249 5.075 ( -5.738 -8.462 -0.000) 10.224 5.361 ( 8.853 1.212 0.000) 8.936 5.377 ( 7.401 0.768 0.000) 7.441 9.120 ( 3.331 -0.262 0.000) 3.341 9.235 ( -1.509 -0.863 -0.000) 1.738 9.465 ( 0.386 1.146 0.000) 1.210 9.512 ( -0.974 1.856 0.000) 2.096 9.565 ( 5.201 2.889 0.000) 5.949 9.653 ( 3.463 0.645 0.000) 3.522 9.728 ( 0.761 1.175 0.000) 1.399 9.777 ( -0.779 0.991 0.000) 1.260 10.194 ( -6.436 -1.331 -0.000) 6.572 10.235 ( -7.628 -4.185 -0.000) 8.701 10.474 ( 0.224 -2.471 -0.000) 2.481 10.519 ( -0.243 -0.981 -0.000) 1.010 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -3.945 3.549 0.000) 5.306 1.876 ( -3.549 3.945 0.000) 5.306 1.939 ( -0.074 -1.113 0.000) 1.116 1.939 ( 1.113 0.074 0.000) 1.116 2.329 ( -9.373 1.985 -0.000) 9.581 2.329 ( -1.985 9.373 0.000) 9.581 3.069 ( -8.190 -10.156 -0.000) 13.047 3.069 ( 10.156 8.190 0.000) 13.047 4.716 ( -11.591 -10.573 -0.000) 15.689 4.716 ( 10.573 11.591 0.000) 15.689 5.480 ( 4.046 -4.062 0.000) 5.733 5.480 ( 4.062 -4.046 0.000) 5.733 9.181 ( -0.806 -2.085 -0.000) 2.236 9.181 ( 2.086 0.806 0.000) 2.236 9.506 ( -1.721 0.732 0.000) 1.870 9.506 ( -0.732 1.721 0.000) 1.870 9.705 ( 2.719 -3.422 -0.000) 4.371 9.705 ( 3.422 -2.719 0.000) 4.371 9.775 ( -1.576 -1.490 -0.000) 2.169 9.775 ( 1.490 1.576 0.000) 2.169 10.055 ( -4.353 4.207 0.000) 6.054 10.055 ( -4.207 4.353 0.000) 6.054 10.482 ( 0.024 -1.938 -0.000) 1.938 10.482 ( 1.938 -0.024 0.000) 1.938 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -0.000 -14.449 -17.610) 22.779 0.970 ( -0.000 -23.094 -21.602) 31.622 1.537 ( -0.000 -32.391 -35.406) 47.987 2.404 ( 0.000 -5.751 1.300) 5.896 2.456 ( -0.000 -10.705 0.434) 10.714 2.779 ( 0.000 7.246 6.665) 9.845 2.899 ( 0.000 3.365 5.791) 6.697 3.158 ( 0.000 1.722 12.848) 12.963 3.269 ( 0.000 -6.220 7.723) 9.916 5.321 ( -0.000 5.680 -8.965) 10.613 5.354 ( -0.000 2.371 -9.728) 10.012 5.831 ( 0.000 6.981 12.463) 14.285 9.077 ( -0.000 -1.435 -5.232) 5.426 9.106 ( -0.000 -1.593 -5.054) 5.300 9.457 ( 0.000 2.826 0.151) 2.830 9.518 ( 0.000 -2.521 0.952) 2.695 9.607 ( -0.000 6.954 -1.009) 7.027 9.689 ( -0.000 2.371 -1.756) 2.950 9.803 ( 0.000 2.370 -0.119) 2.373 9.838 ( -0.000 0.878 -0.155) 0.891 10.098 ( -0.000 -10.029 -1.559) 10.149 10.262 ( 0.000 -0.738 0.386) 0.832 10.463 ( 0.000 -0.491 3.417) 3.452 10.507 ( 0.000 -0.514 4.326) 4.357 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 17.557 -1.993 -3.620) 18.037 1.892 ( 14.752 11.224 10.780) 21.443 2.255 ( -3.510 -5.600 3.183) 7.336 2.353 ( -5.071 -8.209 4.910) 10.827 2.471 ( 3.758 -7.805 2.790) 9.100 2.888 ( -13.634 -4.617 -4.495) 15.081 3.059 ( -4.628 -11.745 -7.088) 14.477 3.301 ( 1.316 0.452 4.450) 4.663 3.615 ( 22.627 19.969 -17.317) 34.794 5.074 ( -4.749 6.200 3.981) 8.766 5.197 ( 0.896 1.161 -0.256) 1.488 5.392 ( -6.276 -2.200 3.252) 7.403 9.090 ( -2.384 2.176 -0.611) 3.285 9.230 ( 1.906 -0.421 0.713) 2.078 9.341 ( 0.723 1.110 2.973) 3.255 9.528 ( -1.203 -1.693 -1.636) 2.644 9.548 ( 0.833 0.394 -3.401) 3.523 9.638 ( 1.887 2.528 -3.141) 4.452 9.730 ( -1.339 0.827 -1.370) 2.086 9.790 ( 0.172 -1.540 0.272) 1.573 10.240 ( 1.913 -2.232 1.340) 3.231 10.380 ( 0.197 -1.837 1.369) 2.299 10.504 ( -1.281 0.637 1.421) 2.016 10.538 ( -1.030 -1.812 1.773) 2.737 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 8.504 -1.338 -0.593) 8.628 2.017 ( -2.005 -3.583 -2.399) 4.756 2.141 ( -0.724 -3.472 0.418) 3.571 2.260 ( -9.673 -7.615 2.664) 12.596 2.410 ( 1.271 -7.124 2.586) 7.685 2.489 ( 1.984 -2.357 0.222) 3.089 2.612 ( -3.627 -11.213 -6.319) 13.372 3.213 ( -4.984 -5.972 10.695) 13.224 4.360 ( 16.032 15.404 -14.833) 26.727 5.111 ( -5.887 0.036 -0.969) 5.966 5.268 ( -2.224 7.148 4.896) 8.945 5.363 ( 2.937 4.290 2.710) 5.863 9.129 ( -0.266 3.867 -0.791) 3.956 9.243 ( 0.273 -0.679 -0.426) 0.847 9.382 ( 0.718 1.552 4.818) 5.113 9.468 ( 0.798 -2.345 1.970) 3.165 9.597 ( 1.083 2.459 -1.628) 3.142 9.722 ( 2.357 0.739 -2.934) 3.836 9.748 ( -0.021 1.658 -2.003) 2.600 9.781 ( 0.338 0.027 -0.237) 0.414 10.206 ( -2.173 -3.994 -1.687) 4.849 10.276 ( -0.451 -5.686 -2.879) 6.389 10.428 ( -2.650 -0.753 3.727) 4.635 10.492 ( -1.340 -1.106 2.344) 2.917 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -2.591 2.591 -6.578) 7.529 1.917 ( -2.872 2.872 -0.496) 4.092 2.008 ( 0.940 -0.940 -4.113) 4.323 2.076 ( 6.905 -6.905 -6.718) 11.852 2.289 ( 3.627 -3.627 2.423) 5.673 2.379 ( 6.820 -6.820 -7.079) 11.964 2.897 ( 1.157 -1.157 13.532) 13.631 2.904 ( 1.655 -1.655 13.386) 13.589 4.843 ( -1.307 1.307 -9.671) 9.846 4.861 ( -0.268 0.268 -11.097) 11.104 5.349 ( -6.339 6.339 8.573) 12.404 5.459 ( -0.882 0.882 4.177) 4.359 9.200 ( -1.321 1.321 -1.931) 2.687 9.206 ( -1.102 1.102 -2.042) 2.569 9.409 ( -0.680 0.680 5.996) 6.072 9.469 ( 2.912 -2.912 3.772) 5.584 9.661 ( -2.322 2.322 0.284) 3.296 9.756 ( 0.394 -0.394 -0.121) 0.570 9.771 ( 0.378 -0.378 0.206) 0.573 9.774 ( 0.384 -0.384 0.198) 0.578 10.091 ( 0.071 -0.071 -6.663) 6.664 10.195 ( 4.242 -4.242 -7.545) 9.639 10.436 ( -0.656 0.656 4.046) 4.151 10.437 ( -0.561 0.561 3.990) 4.068 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -0.000 -16.217 -3.967) 16.695 2.166 ( -0.000 -14.294 -14.346) 20.252 2.404 ( -0.000 -4.752 -4.603) 6.616 2.536 ( 0.000 6.646 4.795) 8.195 2.698 ( 0.000 -3.068 7.128) 7.760 2.716 ( 0.000 0.313 9.477) 9.482 3.011 ( 0.000 -10.028 5.632) 11.501 3.342 ( 0.000 -5.203 0.963) 5.291 3.421 ( -0.000 -21.441 -17.735) 27.825 4.947 ( -0.000 19.880 -2.258) 20.008 5.170 ( 0.000 4.809 11.594) 12.552 5.353 ( -0.000 6.494 -3.822) 7.535 9.062 ( -0.000 4.905 -0.770) 4.965 9.277 ( -0.000 3.500 -2.044) 4.054 9.379 ( -0.000 -4.516 -4.150) 6.133 9.528 ( 0.000 0.750 0.810) 1.105 9.591 ( -0.000 -1.122 -1.043) 1.532 9.651 ( -0.000 2.027 -1.324) 2.421 9.716 ( -0.000 2.075 -0.316) 2.099 9.813 ( 0.000 0.255 0.164) 0.303 10.289 ( 0.000 -1.599 0.557) 1.694 10.345 ( 0.000 -1.630 4.830) 5.098 10.419 ( 0.000 -2.448 1.028) 2.656 10.557 ( 0.000 -4.367 0.685) 4.420 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 5.330 -8.291 -12.807) 16.161 1.648 ( -12.233 -16.186 -17.499) 26.792 2.299 ( -4.381 -2.309 2.790) 5.684 2.447 ( -6.917 0.824 6.478) 9.512 2.489 ( -5.584 -1.732 3.226) 6.678 2.880 ( 9.453 -6.692 4.539) 12.440 2.989 ( 10.232 0.578 9.289) 13.832 3.182 ( 19.179 -21.677 -21.371) 35.978 3.236 ( -0.098 -9.079 3.976) 9.912 5.246 ( -2.794 10.059 7.122) 12.638 5.317 ( -1.256 10.240 1.918) 10.494 5.424 ( -6.003 5.513 -4.736) 9.426 9.166 ( 0.477 4.422 -2.818) 5.265 9.262 ( -3.019 -1.756 -4.612) 5.785 9.360 ( -1.477 3.943 -1.341) 4.419 9.560 ( 1.382 -2.216 -0.157) 2.617 9.579 ( 1.520 0.593 -1.966) 2.555 9.668 ( -1.383 1.225 -1.667) 2.488 9.773 ( 0.774 1.991 -0.298) 2.157 9.812 ( -0.846 0.348 0.155) 0.928 10.237 ( -2.018 -0.224 0.335) 2.058 10.280 ( 0.836 -4.601 2.549) 5.326 10.417 ( 2.902 -1.116 4.333) 5.333 10.469 ( 0.689 -4.026 2.302) 4.688 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -8.213 -1.377 -0.625) 8.351 2.011 ( -3.829 -3.864 1.713) 5.703 2.213 ( -9.417 -7.942 -2.207) 12.516 2.330 ( -2.102 -8.246 -0.995) 8.567 2.509 ( -3.275 -8.420 1.799) 9.212 2.652 ( 16.259 -2.257 2.220) 16.564 3.044 ( 1.001 -8.091 -5.891) 10.058 3.162 ( 3.233 -9.922 1.791) 10.587 4.354 ( -10.801 17.913 11.893) 24.062 4.786 ( 8.159 10.295 -6.123) 14.493 5.184 ( -0.625 1.747 -1.590) 2.443 5.286 ( 0.487 2.484 -0.983) 2.716 9.059 ( 1.281 3.482 0.077) 3.711 9.267 ( -0.759 0.984 1.338) 1.826 9.300 ( -0.904 -2.754 -1.436) 3.234 9.521 ( 2.260 -2.058 1.151) 3.266 9.615 ( -0.170 -0.305 0.752) 0.829 9.723 ( -1.290 3.942 -0.044) 4.148 9.743 ( 0.706 2.308 0.465) 2.458 9.790 ( 0.095 -0.780 0.468) 0.914 10.261 ( -3.018 -1.960 -0.584) 3.646 10.337 ( 1.783 -1.092 -0.767) 2.227 10.430 ( 0.267 -1.708 -0.810) 1.909 10.513 ( 0.027 -4.559 -0.559) 4.593 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -6.112 6.112 2.911) 9.120 1.857 ( -8.054 8.054 -8.337) 14.115 2.132 ( 2.155 -2.155 -0.100) 3.049 2.227 ( 2.959 -2.959 3.894) 5.716 2.321 ( 2.208 -2.208 0.866) 3.241 2.901 ( 8.300 -8.300 0.439) 11.747 2.930 ( 9.704 -9.704 5.702) 14.861 3.057 ( 7.462 -7.462 -8.875) 13.789 4.428 ( -16.815 16.815 17.903) 29.766 5.052 ( -0.424 0.424 -6.802) 6.829 5.129 ( -0.970 0.970 -5.305) 5.479 5.334 ( -1.186 1.186 -0.523) 1.757 9.154 ( -1.061 1.061 1.407) 2.057 9.187 ( -0.568 0.568 -1.547) 1.744 9.306 ( -0.352 0.352 -0.313) 0.588 9.534 ( 3.051 -3.051 3.056) 5.288 9.615 ( -0.408 0.408 1.057) 1.204 9.734 ( -1.028 1.028 1.354) 1.986 9.776 ( -0.669 0.669 -0.520) 1.080 9.790 ( -0.198 0.198 1.304) 1.334 10.195 ( -0.824 0.824 -1.951) 2.273 10.334 ( 0.279 -0.279 0.418) 0.575 10.420 ( 2.453 -2.453 -1.823) 3.919 10.465 ( 2.151 -2.151 -2.428) 3.892 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -0.000 10.755 -1.730) 10.893 2.112 ( 0.000 10.567 11.223) 15.415 2.331 ( 0.000 -4.375 5.625) 7.127 2.363 ( 0.000 -3.895 3.364) 5.146 2.845 ( -0.000 0.910 -4.161) 4.259 2.933 ( -0.000 -4.960 -11.170) 12.222 3.216 ( 0.000 -1.892 1.008) 2.144 3.350 ( -0.000 1.048 -1.264) 1.642 3.693 ( 0.000 31.710 4.541) 32.033 4.663 ( -0.000 -13.351 -7.205) 15.171 5.064 ( 0.000 -6.567 7.365) 9.867 5.293 ( -0.000 -3.891 -3.051) 4.945 8.966 ( 0.000 -1.966 1.352) 2.386 9.254 ( -0.000 1.070 -1.978) 2.249 9.406 ( 0.000 4.163 2.568) 4.892 9.535 ( 0.000 1.026 0.252) 1.056 9.552 ( 0.000 -0.885 1.421) 1.674 9.585 ( 0.000 0.034 2.428) 2.428 9.670 ( 0.000 -0.766 0.663) 1.013 9.848 ( -0.000 0.198 -2.298) 2.307 10.341 ( -0.000 -0.872 -1.742) 1.948 10.428 ( -0.000 -2.247 -2.771) 3.568 10.456 ( -0.000 0.798 -0.447) 0.915 10.607 ( 0.000 1.158 1.129) 1.618 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -0.451 -8.258 -4.026) 9.198 2.157 ( -3.885 5.770 1.104) 7.042 2.343 ( -5.356 1.286 9.450) 10.938 2.454 ( 4.337 2.508 4.473) 6.716 2.618 ( -11.515 -5.822 -7.054) 14.705 2.768 ( -4.409 -3.969 -6.334) 8.678 3.006 ( -8.147 -7.769 7.404) 13.474 3.337 ( -2.104 -2.219 -0.961) 3.205 4.244 ( 10.196 8.299 -7.534) 15.152 4.617 ( 6.904 4.602 -4.003) 9.212 5.012 ( 6.622 -4.365 8.023) 11.281 5.263 ( -2.625 2.004 -0.218) 3.309 8.995 ( 2.170 2.417 0.835) 3.354 9.286 ( 0.454 1.677 -2.856) 3.343 9.394 ( -4.227 -0.636 -0.801) 4.349 9.550 ( 0.650 0.830 1.366) 1.726 9.588 ( 1.341 1.679 2.219) 3.089 9.616 ( 1.643 0.697 1.235) 2.170 9.695 ( 1.865 1.474 0.423) 2.414 9.837 ( -1.005 -0.009 -1.937) 2.182 10.308 ( 0.072 -2.000 -0.060) 2.002 10.354 ( -1.869 -3.117 -2.257) 4.278 10.440 ( -0.975 -1.324 0.570) 1.740 10.572 ( -2.768 -1.681 1.292) 3.487 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -0.597 -5.725 -7.097) 9.138 1.963 ( -12.263 -7.206 -13.359) 19.513 2.145 ( -7.875 -3.167 6.284) 10.562 2.313 ( 2.647 5.324 -4.789) 7.635 2.548 ( -5.341 -6.128 -7.667) 11.174 2.776 ( -4.429 2.718 12.580) 13.611 2.877 ( 7.646 6.829 8.874) 13.558 3.170 ( -5.284 -6.829 4.358) 9.672 4.453 ( 17.878 -12.751 -16.024) 27.184 4.917 ( 1.242 10.417 3.830) 11.168 5.102 ( 3.081 1.463 4.339) 5.519 5.224 ( -4.961 1.604 1.769) 5.506 9.117 ( 2.316 4.521 -0.338) 5.091 9.248 ( -4.621 -1.653 -0.673) 4.953 9.352 ( 0.111 0.978 -4.681) 4.784 9.601 ( 1.032 2.284 0.115) 2.509 9.628 ( 0.483 0.517 2.029) 2.149 9.653 ( 1.470 -0.967 1.680) 2.433 9.766 ( 1.082 1.636 -0.289) 1.983 9.813 ( -0.927 -0.317 -0.797) 1.263 10.220 ( -2.814 -1.345 -1.799) 3.601 10.304 ( 1.032 -2.572 1.383) 3.097 10.402 ( 0.036 -0.305 1.301) 1.337 10.475 ( -2.483 -1.426 1.642) 3.301 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -9.633 9.633 6.374) 15.040 1.579 ( -16.024 16.024 -8.860) 24.331 2.322 ( 2.698 -2.698 -4.981) 6.275 2.471 ( 3.211 -3.211 -3.387) 5.666 2.473 ( 6.948 -6.948 -7.272) 12.224 3.013 ( -12.031 12.031 19.457) 25.847 3.062 ( -1.717 1.717 0.913) 2.594 3.249 ( -7.143 7.143 5.350) 11.431 3.271 ( -0.334 0.334 -1.237) 1.324 5.154 ( 2.126 -2.126 1.314) 3.282 5.189 ( 1.572 -1.572 1.783) 2.850 5.516 ( 5.825 -5.825 -7.241) 10.968 9.122 ( 0.312 -0.312 1.549) 1.610 9.193 ( -1.521 1.521 0.039) 2.151 9.339 ( 0.339 -0.339 -1.422) 1.501 9.539 ( -0.129 0.129 2.898) 2.904 9.548 ( 0.942 -0.942 1.862) 2.290 9.608 ( -1.047 1.047 2.273) 2.713 9.757 ( 1.012 -1.012 0.878) 1.679 9.797 ( 0.867 -0.867 -0.200) 1.242 10.222 ( 0.440 -0.440 -0.931) 1.120 10.354 ( -2.185 2.185 -1.315) 3.358 10.507 ( -0.648 0.648 -0.820) 1.230 10.556 ( 0.247 -0.247 -3.485) 3.502 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 26.163 0.000) 26.163 1.230 ( 0.000 26.186 0.000) 26.186 1.881 ( 0.000 43.413 0.000) 43.413 2.579 ( 0.000 6.494 0.000) 6.494 2.668 ( 0.000 4.855 0.000) 4.855 2.725 ( -0.000 -6.168 -0.000) 6.168 2.878 ( 0.000 2.776 0.000) 2.776 3.304 ( -0.000 -2.051 -0.000) 2.051 3.341 ( -0.000 -0.826 -0.000) 0.826 5.134 ( -0.000 -5.320 -0.000) 5.320 5.163 ( -0.000 -4.379 -0.000) 4.379 5.768 ( -0.000 -12.352 -0.000) 12.352 9.064 ( 0.000 1.394 0.000) 1.394 9.114 ( 0.000 4.137 0.000) 4.137 9.333 ( -0.000 -6.301 -0.000) 6.301 9.518 ( -0.000 -0.863 -0.000) 0.863 9.542 ( 0.000 0.256 0.000) 0.256 9.618 ( -0.000 -1.939 -0.000) 1.939 9.749 ( -0.000 -2.909 -0.000) 2.909 9.841 ( 0.000 0.817 0.000) 0.817 10.272 ( 0.000 8.579 0.000) 8.579 10.335 ( 0.000 2.855 0.000) 2.855 10.507 ( 0.000 0.163 0.000) 0.163 10.561 ( 0.000 0.224 0.000) 0.224 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -4.682 21.259 0.000) 21.768 1.796 ( 11.310 16.431 0.000) 19.947 2.415 ( 0.861 -7.812 -0.000) 7.859 2.451 ( -3.369 -8.323 -0.000) 8.980 2.681 ( -8.780 7.539 0.000) 11.572 2.936 ( 2.203 25.581 0.000) 25.676 3.079 ( -3.774 0.527 -0.000) 3.810 3.226 ( 0.514 3.203 0.000) 3.244 3.306 ( 0.580 2.886 0.000) 2.944 5.043 ( 3.652 -5.505 -0.000) 6.606 5.088 ( 3.427 -4.644 -0.000) 5.772 5.495 ( -2.205 -11.248 -0.000) 11.462 9.042 ( 1.699 -4.047 -0.000) 4.389 9.218 ( 1.235 3.761 0.000) 3.958 9.329 ( 2.587 2.479 0.000) 3.583 9.503 ( -0.812 0.024 -0.000) 0.812 9.558 ( -1.332 -1.449 -0.000) 1.968 9.563 ( 0.991 0.398 0.000) 1.068 9.702 ( 0.728 -2.295 -0.000) 2.408 9.838 ( -2.100 0.921 -0.000) 2.293 10.327 ( -3.898 1.921 -0.000) 4.346 10.412 ( 0.247 3.476 0.000) 3.485 10.506 ( 0.182 -0.611 -0.000) 0.638 10.574 ( 0.234 -0.865 -0.000) 0.896 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -3.233 14.121 0.000) 14.486 2.079 ( -2.493 -3.566 -0.000) 4.351 2.221 ( -2.271 -4.738 -0.000) 5.254 2.414 ( 9.029 5.381 0.000) 10.511 2.623 ( -12.097 4.673 -0.000) 12.968 2.677 ( -15.583 -9.002 -0.000) 17.996 2.713 ( -17.159 -9.350 -0.000) 19.541 3.381 ( -0.800 -0.972 -0.000) 1.258 3.897 ( 11.737 26.095 0.000) 28.613 5.082 ( 6.685 -4.892 0.000) 8.284 5.163 ( 10.479 -2.290 0.000) 10.726 5.280 ( 0.008 -5.752 -0.000) 5.752 9.044 ( 3.973 -1.219 0.000) 4.156 9.264 ( -1.197 0.645 -0.000) 1.360 9.438 ( 2.744 1.495 0.000) 3.125 9.502 ( 0.122 1.629 0.000) 1.634 9.531 ( -0.285 0.784 0.000) 0.834 9.602 ( 1.762 0.863 0.000) 1.962 9.705 ( 1.538 0.485 0.000) 1.613 9.808 ( -2.287 0.918 -0.000) 2.464 10.293 ( -3.488 1.424 -0.000) 3.767 10.367 ( -5.361 -2.162 -0.000) 5.781 10.475 ( -0.099 -4.271 -0.000) 4.272 10.530 ( -1.323 -0.656 -0.000) 1.477 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -3.300 -1.505 -0.000) 3.627 1.947 ( -3.094 0.963 -0.000) 3.240 2.064 ( -11.932 -5.895 -0.000) 13.309 2.102 ( -13.552 -4.624 -0.000) 14.319 2.386 ( -3.709 9.978 0.000) 10.645 2.538 ( -10.763 4.424 -0.000) 11.637 2.843 ( 12.373 8.147 0.000) 14.814 3.209 ( -5.871 -9.014 -0.000) 10.758 4.522 ( 8.420 16.731 0.000) 18.730 4.913 ( -8.094 -7.055 -0.000) 10.737 5.328 ( 10.673 -4.654 0.000) 11.644 5.340 ( 9.520 -4.888 0.000) 10.701 9.124 ( 3.503 1.098 0.000) 3.672 9.211 ( -2.325 -1.684 -0.000) 2.870 9.498 ( 1.395 1.783 0.000) 2.263 9.544 ( -1.228 0.608 -0.000) 1.370 9.602 ( 4.900 1.219 0.000) 5.049 9.652 ( 2.343 -0.727 0.000) 2.453 9.755 ( 0.820 1.486 0.000) 1.697 9.792 ( -0.911 0.243 -0.000) 0.943 10.182 ( -7.202 0.576 -0.000) 7.225 10.192 ( -7.886 0.183 -0.000) 7.888 10.435 ( 2.726 -1.291 0.000) 3.016 10.485 ( -0.462 -2.404 -0.000) 2.448 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 -0.000 -29.127) 29.127 0.669 ( -0.000 -0.000 -29.127) 29.127 1.099 ( -0.000 -0.000 -48.776) 48.776 2.341 ( 0.000 0.000 0.380) 0.380 2.341 ( 0.000 0.000 0.380) 0.380 2.865 ( 0.000 0.000 5.301) 5.301 2.956 ( 0.000 0.000 6.485) 6.485 3.176 ( 0.000 0.000 13.128) 13.128 3.176 ( 0.000 0.000 13.128) 13.128 5.377 ( -0.000 -0.000 -10.564) 10.564 5.377 ( -0.000 -0.000 -10.564) 10.564 5.902 ( 0.000 0.000 12.984) 12.984 9.061 ( -0.000 -0.000 -6.004) 6.004 9.092 ( -0.000 -0.000 -5.773) 5.773 9.476 ( 0.000 0.000 0.498) 0.498 9.476 ( 0.000 0.000 0.498) 0.498 9.717 ( 0.000 0.000 0.415) 0.415 9.717 ( 0.000 0.000 0.415) 0.415 9.856 ( 0.000 0.000 0.391) 0.391 9.856 ( 0.000 0.000 0.391) 0.391 9.940 ( -0.000 -0.000 -3.394) 3.394 10.268 ( -0.000 -0.000 -0.641) 0.641 10.457 ( 0.000 0.000 3.696) 3.696 10.506 ( 0.000 0.000 4.641) 4.641 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 8.103 8.103 -1.058) 11.507 2.065 ( 1.239 1.239 2.580) 3.119 2.199 ( 4.794 4.794 13.568) 15.168 2.211 ( -5.499 -5.499 2.167) 8.073 2.370 ( -2.065 -2.065 2.875) 4.098 2.750 ( -13.656 -13.656 -8.854) 21.246 2.762 ( -12.264 -12.264 -8.622) 19.368 3.287 ( -2.239 -2.239 8.203) 8.793 4.009 ( 19.226 19.226 -17.870) 32.536 5.168 ( 1.086 1.086 3.052) 3.417 5.244 ( 4.019 4.019 4.196) 7.065 5.344 ( -2.079 -2.079 0.724) 3.027 9.126 ( 1.005 1.005 -0.863) 1.662 9.228 ( 0.535 0.535 1.692) 1.854 9.362 ( 1.019 1.019 4.200) 4.440 9.486 ( -1.947 -1.947 -0.716) 2.845 9.573 ( 1.460 1.460 -3.016) 3.655 9.680 ( 1.819 1.819 -3.313) 4.195 9.745 ( 0.524 0.524 -2.249) 2.368 9.773 ( -0.028 -0.028 -0.356) 0.358 10.218 ( -0.171 -0.171 0.313) 0.396 10.327 ( -3.348 -3.348 -0.042) 4.735 10.486 ( -2.837 -2.837 3.155) 5.103 10.510 ( -0.517 -0.517 1.412) 1.590 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 2.794 2.794 -3.149) 5.052 1.961 ( -1.027 -1.027 -5.849) 6.027 2.074 ( -3.918 -3.918 -1.466) 5.732 2.099 ( -9.471 -9.471 -3.333) 13.802 2.277 ( -4.346 -4.346 -8.295) 10.323 2.334 ( -3.094 -3.094 -1.269) 4.556 2.689 ( 9.825 9.825 14.750) 20.264 3.070 ( -8.289 -8.289 13.864) 18.155 4.641 ( 12.664 12.664 -13.907) 22.675 5.026 ( -7.073 -7.073 -8.032) 12.829 5.409 ( 2.939 2.939 6.642) 7.835 5.415 ( 2.528 2.528 6.206) 7.162 9.187 ( 1.701 1.701 -1.984) 3.119 9.235 ( -0.479 -0.479 -2.061) 2.169 9.410 ( 1.104 1.104 4.797) 5.045 9.433 ( -0.482 -0.482 4.549) 4.600 9.664 ( 3.138 3.138 0.393) 4.455 9.722 ( 0.522 0.522 -0.488) 0.885 9.768 ( 0.115 0.115 -0.879) 0.894 9.784 ( -0.372 -0.372 0.065) 0.529 10.147 ( -2.624 -2.624 -6.482) 7.469 10.162 ( -3.525 -3.525 -5.971) 7.779 10.426 ( 0.354 0.354 4.742) 4.768 10.469 ( -1.349 -1.349 3.576) 4.053 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.000 -10.311 -15.261) 18.418 1.831 ( -0.000 -18.913 -17.520) 25.780 2.338 ( -0.000 -2.007 -0.137) 2.012 2.570 ( 0.000 -4.877 2.374) 5.424 2.602 ( 0.000 -6.207 6.082) 8.690 2.709 ( 0.000 -2.090 8.909) 9.151 2.837 ( 0.000 -5.402 6.620) 8.544 2.948 ( -0.000 -19.333 -21.098) 28.616 3.247 ( 0.000 -8.476 7.660) 11.425 5.276 ( 0.000 10.535 11.742) 15.775 5.329 ( -0.000 12.763 -1.459) 12.846 5.488 ( -0.000 6.632 -6.909) 9.577 9.161 ( -0.000 4.611 -3.180) 5.601 9.297 ( -0.000 -2.797 -7.320) 7.836 9.374 ( -0.000 5.208 -1.089) 5.320 9.552 ( -0.000 -1.440 0.063) 1.441 9.555 ( -0.000 0.931 -0.809) 1.233 9.688 ( -0.000 1.514 -1.247) 1.962 9.761 ( -0.000 2.360 -0.275) 2.376 9.820 ( 0.000 0.498 0.305) 0.584 10.263 ( -0.000 -1.665 0.025) 1.665 10.275 ( 0.000 -4.713 2.554) 5.360 10.377 ( 0.000 -1.593 4.563) 4.834 10.461 ( 0.000 -4.873 2.609) 5.528 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 3.068 -3.068 -19.591) 20.066 1.380 ( 3.458 -3.458 -24.800) 25.278 2.276 ( -0.296 0.296 2.474) 2.509 2.458 ( 3.709 -3.709 -4.115) 6.667 2.470 ( -0.156 0.156 7.542) 7.545 2.710 ( 6.905 -6.905 4.408) 10.714 2.777 ( 13.528 -13.528 -19.330) 27.197 3.011 ( 5.197 -5.197 10.280) 12.637 3.046 ( 5.558 -5.558 11.781) 14.163 5.380 ( -4.793 4.793 19.480) 20.626 5.518 ( -5.832 5.832 -9.680) 12.717 5.520 ( -5.596 5.596 -7.748) 11.075 9.227 ( -0.962 0.962 -6.931) 7.063 9.247 ( -0.945 0.945 -6.627) 6.761 9.432 ( -2.448 2.448 -0.454) 3.492 9.514 ( 1.960 -1.960 0.693) 2.857 9.606 ( -2.001 2.001 -1.753) 3.329 9.690 ( -1.087 1.087 -0.988) 1.827 9.804 ( -0.745 0.745 -0.090) 1.057 9.821 ( -0.804 0.804 0.409) 1.209 10.183 ( 4.511 -4.511 0.878) 6.440 10.250 ( -1.236 1.236 -0.440) 1.802 10.392 ( 1.898 -1.898 6.899) 7.402 10.396 ( 2.406 -2.406 3.248) 4.704 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -7.688 -0.139 0.448) 7.702 2.040 ( -4.620 4.142 -3.818) 7.286 2.103 ( -2.919 -3.072 -1.807) 4.607 2.179 ( 0.330 -6.121 -1.398) 6.287 2.342 ( -2.914 -7.601 1.474) 8.273 2.588 ( 16.428 -3.339 7.702) 18.449 2.836 ( 2.667 -12.701 3.423) 13.421 2.930 ( 4.494 -12.636 -7.215) 15.229 4.690 ( -8.612 15.354 10.965) 20.740 4.993 ( 3.632 9.638 -7.179) 12.555 5.209 ( -3.971 0.774 -4.642) 6.157 5.333 ( 1.094 1.587 2.414) 3.089 9.143 ( 0.524 4.920 0.029) 4.948 9.247 ( -3.067 -0.813 -0.286) 3.186 9.310 ( 0.076 1.352 -0.555) 1.463 9.467 ( 2.876 -3.551 1.849) 4.929 9.622 ( -0.190 1.273 0.459) 1.366 9.753 ( -1.220 -0.341 0.621) 1.411 9.779 ( 0.980 -0.006 -0.010) 0.980 9.788 ( -0.140 0.832 0.209) 0.869 10.238 ( -2.896 -0.111 -2.393) 3.758 10.316 ( 2.189 -0.781 2.023) 3.081 10.383 ( 0.213 -2.975 0.631) 3.049 10.423 ( 1.877 -4.141 -2.643) 5.259 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -0.000 -7.686 -4.354) 8.834 2.261 ( 0.000 5.140 8.788) 10.181 2.307 ( 0.000 4.653 5.317) 7.065 2.406 ( 0.000 3.241 9.218) 9.771 2.783 ( -0.000 -7.776 -8.649) 11.631 2.814 ( -0.000 -6.176 -7.629) 9.815 3.091 ( 0.000 -8.965 4.088) 9.854 3.354 ( -0.000 -2.381 -0.149) 2.385 4.117 ( -0.000 0.492 -11.913) 11.923 4.555 ( -0.000 12.289 -1.645) 12.399 4.940 ( 0.000 -5.206 10.105) 11.367 5.293 ( -0.000 3.854 -1.268) 4.057 8.973 ( 0.000 2.700 1.130) 2.927 9.280 ( -0.000 1.842 -3.453) 3.913 9.459 ( 0.000 1.512 2.429) 2.861 9.519 ( -0.000 -1.963 -0.640) 2.065 9.578 ( 0.000 2.312 0.731) 2.425 9.599 ( 0.000 1.392 2.286) 2.676 9.676 ( 0.000 1.272 0.362) 1.323 9.847 ( -0.000 -0.263 -2.346) 2.361 10.305 ( 0.000 -2.665 0.684) 2.752 10.376 ( -0.000 -2.839 -2.767) 3.964 10.448 ( 0.000 -1.527 0.214) 1.542 10.601 ( 0.000 -1.903 1.468) 2.403 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -0.562 -5.668 -11.262) 12.621 2.209 ( -7.550 -3.651 -4.847) 9.686 2.325 ( -9.631 -4.289 4.511) 11.468 2.352 ( -8.199 -3.409 -2.898) 9.341 2.631 ( -1.190 -5.773 -3.880) 7.056 2.659 ( 7.587 1.451 6.051) 9.812 2.875 ( -1.887 -5.398 9.559) 11.139 3.232 ( -1.332 -8.441 5.723) 10.285 4.086 ( 17.293 -15.343 -19.647) 30.338 4.849 ( 5.063 1.868 12.956) 14.035 5.053 ( -0.127 16.667 -0.261) 16.669 5.365 ( -6.148 7.805 -1.621) 10.067 9.081 ( 1.312 5.956 -0.036) 6.099 9.319 ( -1.521 1.284 -2.208) 2.973 9.388 ( -4.396 0.752 -3.046) 5.401 9.560 ( 2.899 0.447 1.948) 3.521 9.606 ( 0.830 0.223 0.317) 0.916 9.648 ( 0.099 2.067 0.432) 2.114 9.733 ( 1.796 2.237 0.111) 2.870 9.830 ( -0.657 -0.653 -1.432) 1.706 10.246 ( 0.278 -3.674 1.806) 4.104 10.305 ( -1.304 -2.193 -1.025) 2.750 10.401 ( 0.280 -2.681 0.802) 2.812 10.517 ( -1.584 -3.711 1.661) 4.364 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.247 -0.247 -10.730) 10.736 1.909 ( -2.152 2.152 -19.683) 19.916 2.127 ( -2.090 2.090 5.570) 6.305 2.378 ( 0.679 -0.679 -4.483) 4.584 2.447 ( 1.075 -1.075 -5.850) 6.045 2.813 ( -0.040 0.040 12.369) 12.369 2.956 ( 4.405 -4.405 10.112) 11.877 2.999 ( 4.490 -4.490 10.991) 12.694 4.124 ( 18.920 -18.920 -20.633) 33.789 4.918 ( 5.148 -5.148 15.499) 17.124 5.312 ( -9.727 9.727 -2.113) 13.917 5.312 ( -10.493 10.493 -2.462) 15.042 9.218 ( -2.490 2.490 -1.673) 3.898 9.229 ( -2.780 2.780 -1.047) 4.069 9.380 ( -1.864 1.864 -4.164) 4.928 9.603 ( 2.062 -2.062 2.587) 3.898 9.641 ( -0.348 0.348 -1.218) 1.314 9.649 ( -1.070 1.070 0.150) 1.520 9.793 ( -0.449 0.449 -0.426) 0.765 9.801 ( 0.294 -0.294 -0.476) 0.633 10.216 ( -0.406 0.406 -0.660) 0.875 10.247 ( 2.824 -2.824 2.262) 4.590 10.380 ( 1.638 -1.638 1.517) 2.769 10.454 ( 0.898 -0.898 1.973) 2.347 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.000 18.893 0.000) 18.893 1.678 ( 0.000 18.888 0.000) 18.888 2.390 ( -0.000 -1.971 -0.000) 1.971 2.485 ( -0.000 -9.669 -0.000) 9.669 2.795 ( 0.000 7.018 0.000) 7.018 2.891 ( 0.000 33.404 0.000) 33.404 3.082 ( 0.000 10.660 0.000) 10.660 3.245 ( -0.000 -4.072 -0.000) 4.072 3.320 ( -0.000 -0.406 -0.000) 0.406 5.005 ( -0.000 -7.694 -0.000) 7.694 5.053 ( -0.000 -6.782 -0.000) 6.782 5.517 ( -0.000 -12.121 -0.000) 12.121 9.024 ( -0.000 -4.651 -0.000) 4.651 9.204 ( 0.000 4.633 0.000) 4.633 9.303 ( 0.000 2.654 0.000) 2.654 9.510 ( 0.000 0.043 0.000) 0.043 9.548 ( 0.000 0.199 0.000) 0.199 9.575 ( -0.000 -2.084 -0.000) 2.084 9.694 ( -0.000 -2.460 -0.000) 2.460 9.861 ( 0.000 1.049 0.000) 1.049 10.376 ( 0.000 0.944 0.000) 0.944 10.404 ( 0.000 4.368 0.000) 4.368 10.505 ( -0.000 -0.399 -0.000) 0.399 10.567 ( 0.000 0.607 0.000) 0.607 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -1.832 13.470 0.000) 13.594 2.034 ( 5.760 6.653 0.000) 8.800 2.248 ( -0.630 -6.970 -0.000) 6.999 2.319 ( 0.494 -2.864 -0.000) 2.907 2.815 ( -7.371 4.710 -0.000) 8.748 2.983 ( -12.944 -7.881 -0.000) 15.154 3.014 ( -11.837 -6.890 -0.000) 13.697 3.380 ( 0.580 2.274 0.000) 2.347 3.715 ( 6.579 33.247 0.000) 33.892 4.913 ( 7.820 -7.736 -0.000) 11.000 4.977 ( 7.508 -6.501 -0.000) 9.931 5.311 ( -1.643 -6.501 -0.000) 6.705 8.976 ( 2.629 -1.807 0.000) 3.190 9.281 ( -0.529 2.627 0.000) 2.679 9.388 ( 1.885 2.564 0.000) 3.182 9.519 ( -1.130 0.696 -0.000) 1.327 9.530 ( 0.160 -0.361 -0.000) 0.395 9.574 ( 1.336 0.844 0.000) 1.580 9.675 ( 1.249 -0.272 0.000) 1.279 9.855 ( -2.047 0.689 -0.000) 2.160 10.344 ( -1.923 -0.303 -0.000) 1.946 10.436 ( -1.298 -0.685 -0.000) 1.467 10.477 ( -0.626 -2.559 -0.000) 2.634 10.566 ( -1.749 -0.035 -0.000) 1.749 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -4.365 -3.171 -0.000) 5.395 2.029 ( -4.741 0.061 -0.000) 4.742 2.234 ( -2.086 2.605 0.000) 3.337 2.410 ( -13.333 -6.686 -0.000) 14.916 2.520 ( -9.619 -2.587 -0.000) 9.961 2.627 ( 3.326 3.135 0.000) 4.571 2.730 ( -7.917 2.361 -0.000) 8.262 3.301 ( -3.429 -7.354 -0.000) 8.114 4.395 ( 4.503 23.464 0.000) 23.892 4.963 ( 7.043 -6.626 -0.000) 9.670 5.085 ( 13.055 -5.326 0.000) 14.100 5.197 ( 0.265 -2.688 -0.000) 2.701 9.049 ( 3.820 1.949 0.000) 4.289 9.269 ( -3.304 -0.194 -0.000) 3.310 9.457 ( 2.346 0.561 0.000) 2.412 9.516 ( 2.243 -0.029 0.000) 2.243 9.569 ( -0.125 2.447 0.000) 2.450 9.623 ( 1.056 1.171 0.000) 1.577 9.729 ( 1.818 1.807 0.000) 2.563 9.823 ( -2.068 0.446 -0.000) 2.115 10.299 ( -3.658 -0.915 -0.000) 3.770 10.333 ( -5.572 -1.965 -0.000) 5.908 10.390 ( 0.819 -2.726 -0.000) 2.846 10.507 ( -1.789 -2.031 -0.000) 2.706 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -0.227 -0.239 0.000) 0.329 1.905 ( 0.239 0.227 0.000) 0.329 2.122 ( -7.148 6.883 0.000) 9.923 2.122 ( -6.883 7.148 0.000) 9.923 2.583 ( -8.423 -0.213 -0.000) 8.425 2.583 ( 0.213 8.423 0.000) 8.425 2.988 ( -6.298 -12.950 -0.000) 14.401 2.988 ( 12.950 6.298 0.000) 14.401 4.813 ( -10.925 -2.902 -0.000) 11.304 4.813 ( 2.902 10.925 0.000) 11.304 5.191 ( 8.419 -8.644 0.000) 12.066 5.191 ( 8.644 -8.419 0.000) 12.066 9.170 ( -3.467 -2.376 -0.000) 4.203 9.170 ( 2.376 3.467 0.000) 4.203 9.519 ( 0.996 -1.451 0.000) 1.760 9.519 ( 1.451 -0.996 0.000) 1.760 9.630 ( -1.258 -1.104 -0.000) 1.673 9.630 ( 1.104 1.258 0.000) 1.673 9.788 ( -1.626 -0.339 -0.000) 1.660 9.788 ( 0.339 1.626 0.000) 1.660 10.225 ( -2.863 2.827 0.000) 4.023 10.225 ( -2.827 2.863 0.000) 4.023 10.427 ( -0.548 -3.163 -0.000) 3.210 10.427 ( 3.163 0.548 0.000) 3.210 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -0.000 0.609 -24.900) 24.907 1.461 ( -0.000 -16.759 -21.375) 27.162 2.273 ( -0.000 -7.465 -15.876) 17.543 2.390 ( -0.000 -10.070 -8.121) 12.937 2.416 ( 0.000 -9.609 3.409) 10.196 2.647 ( 0.000 1.494 2.327) 2.765 2.754 ( 0.000 -0.679 2.796) 2.877 2.834 ( 0.000 0.220 14.540) 14.541 3.039 ( 0.000 -11.893 11.990) 16.888 5.430 ( 0.000 5.865 21.864) 22.637 5.556 ( -0.000 8.280 -10.645) 13.486 5.598 ( -0.000 4.081 -10.063) 10.859 9.231 ( -0.000 2.155 -7.916) 8.204 9.265 ( -0.000 -0.308 -8.956) 8.961 9.450 ( 0.000 1.715 0.463) 1.776 9.496 ( 0.000 -2.874 0.588) 2.934 9.632 ( -0.000 5.697 -1.116) 5.805 9.706 ( -0.000 0.310 -0.164) 0.351 9.805 ( 0.000 2.238 -0.041) 2.239 9.834 ( 0.000 0.835 0.471) 0.959 10.131 ( -0.000 -7.817 -0.598) 7.840 10.268 ( -0.000 0.469 -0.326) 0.571 10.358 ( 0.000 -0.336 6.046) 6.055 10.381 ( 0.000 -2.698 5.687) 6.295 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -4.527 4.527 0.704) 6.440 2.050 ( 1.246 -1.246 -1.208) 2.137 2.091 ( 1.752 -1.752 -3.768) 4.509 2.099 ( 3.186 -3.186 1.546) 4.763 2.307 ( -6.457 6.457 -7.461) 11.793 2.560 ( 5.460 -5.460 15.347) 17.180 2.576 ( 5.068 -5.068 12.078) 14.044 2.698 ( 9.966 -9.966 -17.646) 22.583 4.937 ( -8.730 8.730 8.130) 14.782 5.103 ( -0.044 0.044 -6.967) 6.967 5.241 ( -3.235 3.235 -4.888) 6.695 5.334 ( 1.388 -1.388 4.176) 4.614 9.241 ( -3.096 3.096 1.255) 4.554 9.254 ( -2.471 2.471 -1.851) 3.954 9.322 ( 0.309 -0.309 -0.954) 1.050 9.385 ( 4.028 -4.028 2.082) 6.064 9.662 ( -2.198 2.198 -0.021) 3.108 9.741 ( 0.280 -0.280 1.071) 1.141 9.772 ( 0.822 -0.822 -0.085) 1.166 9.774 ( 1.385 -1.385 -0.565) 2.038 10.259 ( -1.902 1.902 -4.676) 5.395 10.312 ( 0.639 -0.639 6.644) 6.706 10.325 ( 1.327 -1.327 3.413) 3.894 10.356 ( 2.681 -2.681 -6.356) 7.401 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -0.000 -5.639 -12.919) 14.096 2.305 ( 0.000 -1.532 5.004) 5.233 2.394 ( 0.000 2.371 6.839) 7.238 2.444 ( 0.000 0.451 5.226) 5.246 2.591 ( -0.000 -10.074 -5.417) 11.438 2.676 ( -0.000 -7.368 -4.690) 8.734 2.887 ( 0.000 -11.330 5.262) 12.492 3.241 ( 0.000 -8.951 5.976) 10.763 3.883 ( -0.000 -16.255 -21.705) 27.117 4.789 ( 0.000 -0.107 17.258) 17.258 5.063 ( -0.000 21.748 -2.688) 21.914 5.429 ( -0.000 9.261 -2.378) 9.561 9.067 ( 0.000 6.520 0.185) 6.523 9.330 ( -0.000 3.061 -2.980) 4.272 9.483 ( -0.000 -1.000 -2.423) 2.621 9.489 ( 0.000 1.507 0.408) 1.561 9.599 ( 0.000 0.044 0.238) 0.242 9.644 ( 0.000 2.596 1.631) 3.066 9.713 ( 0.000 2.342 0.259) 2.356 9.837 ( -0.000 -0.747 -1.612) 1.777 10.240 ( 0.000 -3.801 3.799) 5.374 10.323 ( -0.000 -2.299 -2.397) 3.321 10.395 ( 0.000 -3.847 0.534) 3.884 10.533 ( 0.000 -4.775 1.589) 5.032 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -0.453 -0.795 -16.169) 16.195 2.039 ( -9.099 -9.347 -16.457) 20.999 2.229 ( -7.577 -4.447 4.102) 9.697 2.356 ( -1.310 0.784 1.009) 1.830 2.481 ( -2.508 -6.144 -3.491) 7.498 2.705 ( 12.338 0.448 10.567) 16.251 2.770 ( 6.251 -5.380 9.700) 12.733 3.013 ( -0.542 -13.090 11.067) 17.150 3.755 ( 16.617 -17.038 -25.283) 34.723 4.827 ( 3.422 -0.801 22.344) 22.618 5.429 ( -4.788 17.338 -4.823) 18.622 5.542 ( -8.384 9.181 -4.129) 13.101 9.217 ( 0.066 7.428 -1.541) 7.586 9.335 ( -4.712 0.801 -1.835) 5.120 9.430 ( -3.229 3.072 -4.603) 6.407 9.561 ( 1.919 -0.781 0.305) 2.094 9.619 ( 1.783 1.542 -1.387) 2.735 9.680 ( -1.082 1.026 0.045) 1.492 9.775 ( 1.090 1.826 0.049) 2.127 9.814 ( -0.587 -0.834 -0.239) 1.047 10.180 ( 2.218 -2.997 4.374) 5.747 10.252 ( -1.735 -3.414 0.975) 3.952 10.343 ( 2.119 -2.630 0.429) 3.404 10.435 ( 0.979 -4.330 1.466) 4.675 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 0.000 10.397 0.000) 10.397 1.975 ( 0.000 11.477 0.000) 11.477 2.253 ( -0.000 -7.046 -0.000) 7.046 2.323 ( -0.000 -5.442 -0.000) 5.442 2.892 ( 0.000 2.370 0.000) 2.370 3.122 ( -0.000 -4.297 -0.000) 4.297 3.140 ( -0.000 -6.566 -0.000) 6.566 3.371 ( 0.000 3.569 0.000) 3.569 3.646 ( 0.000 37.082 0.000) 37.082 4.828 ( -0.000 -10.204 -0.000) 10.204 4.897 ( -0.000 -8.630 -0.000) 8.630 5.328 ( -0.000 -5.979 -0.000) 5.979 8.949 ( -0.000 -2.029 -0.000) 2.029 9.286 ( 0.000 3.504 0.000) 3.504 9.369 ( 0.000 2.943 0.000) 2.943 9.524 ( 0.000 1.477 0.000) 1.477 9.545 ( -0.000 -0.444 -0.000) 0.444 9.549 ( -0.000 -0.386 -0.000) 0.386 9.662 ( -0.000 -0.547 -0.000) 0.547 9.877 ( 0.000 0.452 0.000) 0.452 10.366 ( -0.000 -2.001 -0.000) 2.001 10.440 ( -0.000 -0.372 -0.000) 0.372 10.489 ( -0.000 -1.236 -0.000) 1.236 10.585 ( 0.000 0.682 0.000) 0.682 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -1.361 -0.792 -0.000) 1.575 2.113 ( -3.233 1.188 -0.000) 3.444 2.200 ( 3.207 3.387 0.000) 4.664 2.357 ( 6.097 4.404 0.000) 7.521 2.797 ( -13.834 -9.492 -0.000) 16.777 2.840 ( -10.998 -8.345 -0.000) 13.806 2.855 ( -6.983 -3.108 -0.000) 7.644 3.346 ( -1.166 -6.214 -0.000) 6.322 4.324 ( 3.259 25.194 0.000) 25.404 4.737 ( 11.486 -10.028 -0.000) 15.248 4.856 ( 8.820 -3.334 0.000) 9.429 5.264 ( -3.841 2.040 -0.000) 4.349 8.984 ( 2.524 2.732 0.000) 3.719 9.326 ( -2.131 2.032 0.000) 2.944 9.417 ( 1.501 0.499 0.000) 1.582 9.504 ( -1.076 -0.251 -0.000) 1.105 9.568 ( 0.150 2.154 0.000) 2.160 9.598 ( 1.693 1.710 0.000) 2.406 9.690 ( 1.778 1.641 0.000) 2.419 9.861 ( -1.531 -0.108 -0.000) 1.534 10.310 ( 0.905 -3.317 -0.000) 3.438 10.394 ( -1.587 -3.357 -0.000) 3.713 10.431 ( -2.628 -1.493 -0.000) 3.023 10.550 ( -2.147 -1.991 -0.000) 2.928 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -4.958 -2.248 -0.000) 5.444 1.987 ( -6.343 -3.685 -0.000) 7.336 2.259 ( -5.870 2.728 -0.000) 6.473 2.330 ( -11.712 -0.566 -0.000) 11.725 2.548 ( 1.177 3.254 0.000) 3.460 2.703 ( -0.540 -1.877 -0.000) 1.953 2.726 ( 8.876 2.417 0.000) 9.199 3.090 ( -3.897 -13.533 -0.000) 14.083 4.714 ( 9.264 1.878 0.000) 9.453 4.798 ( 12.309 -10.757 -0.000) 16.347 5.049 ( 2.521 8.359 0.000) 8.731 5.207 ( -9.142 4.257 -0.000) 10.085 9.121 ( 2.412 5.104 0.000) 5.645 9.256 ( -4.998 -0.949 -0.000) 5.087 9.471 ( 2.011 0.999 0.000) 2.246 9.506 ( 0.808 -0.818 -0.000) 1.150 9.613 ( 0.583 2.092 0.000) 2.172 9.646 ( -0.338 1.024 0.000) 1.078 9.770 ( 1.437 2.094 0.000) 2.540 9.823 ( -1.631 -0.554 -0.000) 1.722 10.260 ( 0.693 -3.298 -0.000) 3.370 10.279 ( -2.686 -1.752 -0.000) 3.207 10.387 ( 0.007 0.904 0.000) 0.904 10.452 ( -1.711 -3.166 -0.000) 3.599 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.000 -0.000 -24.661) 24.661 1.270 ( -0.000 -0.000 -24.661) 24.661 2.128 ( -0.000 -0.000 -41.488) 41.488 2.312 ( 0.000 0.000 2.691) 2.691 2.312 ( 0.000 0.000 2.691) 2.691 2.740 ( 0.000 0.000 2.882) 2.882 2.767 ( 0.000 0.000 9.753) 9.753 2.839 ( 0.000 0.000 15.574) 15.574 2.839 ( 0.000 0.000 15.574) 15.574 5.492 ( 0.000 0.000 23.583) 23.583 5.639 ( -0.000 -0.000 -11.677) 11.677 5.639 ( -0.000 -0.000 -11.677) 11.677 9.247 ( -0.000 -0.000 -10.454) 10.454 9.271 ( -0.000 -0.000 -9.931) 9.931 9.461 ( 0.000 0.000 0.821) 0.821 9.461 ( 0.000 0.000 0.821) 0.821 9.708 ( 0.000 0.000 0.318) 0.318 9.708 ( 0.000 0.000 0.318) 0.318 9.844 ( 0.000 0.000 0.615) 0.615 9.844 ( 0.000 0.000 0.615) 0.615 10.023 ( -0.000 -0.000 -3.182) 3.182 10.272 ( 0.000 0.000 1.697) 1.697 10.347 ( 0.000 0.000 5.624) 5.624 10.369 ( 0.000 0.000 6.315) 6.315 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -0.000 -1.029 -19.584) 19.611 2.152 ( -0.000 -13.304 -9.400) 16.290 2.341 ( 0.000 -5.307 2.451) 5.846 2.431 ( 0.000 -5.401 4.565) 7.072 2.483 ( 0.000 0.681 5.153) 5.197 2.553 ( 0.000 -4.667 2.409) 5.252 2.668 ( 0.000 -9.558 6.747) 11.699 3.015 ( 0.000 -13.235 10.863) 17.122 3.566 ( -0.000 -14.916 -28.632) 32.284 4.793 ( 0.000 1.746 25.079) 25.140 5.479 ( -0.000 18.270 -5.677) 19.132 5.626 ( -0.000 9.856 -4.611) 10.881 9.217 ( -0.000 8.181 -1.553) 8.328 9.387 ( -0.000 2.279 -1.062) 2.515 9.480 ( -0.000 0.878 -7.830) 7.879 9.537 ( 0.000 2.744 1.112) 2.960 9.589 ( -0.000 -0.174 -1.937) 1.945 9.688 ( 0.000 1.704 0.976) 1.964 9.763 ( 0.000 2.527 0.027) 2.527 9.820 ( -0.000 -0.829 -0.172) 0.846 10.158 ( 0.000 -4.344 6.228) 7.593 10.281 ( 0.000 -3.881 2.891) 4.840 10.309 ( -0.000 -2.720 -2.238) 3.522 10.423 ( 0.000 -5.922 1.279) 6.059 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -0.442 0.442 -15.631) 15.643 1.904 ( 3.732 -3.732 -20.488) 21.157 2.190 ( -1.085 1.085 4.165) 4.439 2.344 ( 1.575 -1.575 2.877) 3.638 2.430 ( -0.472 0.472 1.026) 1.224 2.598 ( 7.958 -7.958 6.192) 12.845 2.718 ( 6.514 -6.514 11.666) 14.864 2.767 ( 6.257 -6.257 12.550) 15.356 3.454 ( 12.198 -12.198 -32.190) 36.521 4.832 ( -0.949 0.949 27.993) 28.025 5.696 ( -7.672 7.672 -6.065) 12.430 5.698 ( -7.561 7.561 -5.963) 12.243 9.346 ( -3.485 3.485 -2.660) 5.600 9.366 ( -3.627 3.627 -2.657) 5.776 9.491 ( -2.558 2.558 -5.266) 6.389 9.534 ( 1.433 -1.433 -3.274) 3.850 9.651 ( -0.783 0.783 -2.429) 2.670 9.695 ( -0.945 0.945 0.244) 1.358 9.799 ( -0.376 0.376 0.679) 0.862 9.807 ( -0.533 0.533 0.991) 1.245 10.117 ( 3.524 -3.524 4.265) 6.559 10.185 ( 2.380 -2.380 6.931) 7.705 10.311 ( 0.664 -0.664 -0.775) 1.218 10.355 ( 3.439 -3.439 0.715) 4.916 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 0.000 1.901 0.000) 1.901 2.145 ( 0.000 5.885 0.000) 5.885 2.163 ( -0.000 -1.872 -0.000) 1.872 2.302 ( 0.000 2.482 0.000) 2.482 2.880 ( -0.000 -3.719 -0.000) 3.719 2.978 ( -0.000 -9.659 -0.000) 9.659 2.985 ( -0.000 -9.046 -0.000) 9.046 3.354 ( -0.000 -6.015 -0.000) 6.015 4.281 ( 0.000 22.110 0.000) 22.110 4.608 ( -0.000 -11.788 -0.000) 11.788 4.768 ( 0.000 0.438 0.000) 0.438 5.305 ( 0.000 3.731 0.000) 3.731 8.958 ( 0.000 3.029 0.000) 3.029 9.347 ( 0.000 3.045 0.000) 3.045 9.401 ( 0.000 0.345 0.000) 0.345 9.542 ( 0.000 0.894 0.000) 0.894 9.556 ( 0.000 0.861 0.000) 0.861 9.567 ( 0.000 2.213 0.000) 2.213 9.672 ( 0.000 1.372 0.000) 1.372 9.877 ( -0.000 -0.461 -0.000) 0.461 10.299 ( -0.000 -4.540 -0.000) 4.540 10.409 ( -0.000 -2.494 -0.000) 2.494 10.457 ( -0.000 -1.967 -0.000) 1.967 10.574 ( -0.000 -2.101 -0.000) 2.101 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -4.337 -0.832 -0.000) 4.416 2.110 ( -5.124 -1.042 -0.000) 5.229 2.265 ( 3.513 2.232 0.000) 4.162 2.432 ( 5.685 2.677 0.000) 6.284 2.617 ( -9.744 -7.610 -0.000) 12.364 2.662 ( -7.079 -7.865 -0.000) 10.581 2.766 ( -2.048 -6.722 -0.000) 7.027 3.140 ( -1.138 -13.943 -0.000) 13.989 4.475 ( 12.053 -6.837 0.000) 13.857 4.523 ( 12.767 -11.293 -0.000) 17.045 5.070 ( -2.559 21.947 0.000) 22.096 5.383 ( -7.007 9.230 0.000) 11.589 9.080 ( 1.595 6.693 0.000) 6.880 9.351 ( -4.000 0.299 -0.000) 4.012 9.439 ( 1.318 2.505 0.000) 2.830 9.513 ( -1.998 0.937 -0.000) 2.207 9.602 ( 0.586 1.430 0.000) 1.545 9.641 ( 1.201 2.337 0.000) 2.628 9.732 ( 2.040 2.418 0.000) 3.164 9.849 ( -0.952 -1.166 -0.000) 1.505 10.219 ( 2.285 -5.381 -0.000) 5.846 10.325 ( -1.823 -3.785 -0.000) 4.201 10.405 ( -0.855 -1.342 -0.000) 1.591 10.486 ( -1.452 -4.282 -0.000) 4.521 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -1.989 1.800 0.000) 2.682 1.948 ( -1.800 1.989 0.000) 2.682 2.349 ( -3.307 2.612 0.000) 4.214 2.349 ( -2.612 3.307 0.000) 4.214 2.597 ( -0.274 -4.545 0.000) 4.553 2.597 ( 4.545 0.274 0.000) 4.553 2.797 ( -2.717 -14.885 -0.000) 15.131 2.797 ( 14.885 2.717 0.000) 15.131 4.548 ( 13.164 -13.190 0.000) 18.635 4.548 ( 13.190 -13.164 0.000) 18.635 5.341 ( -15.544 8.103 -0.000) 17.529 5.341 ( -8.103 15.544 0.000) 17.529 9.240 ( -6.495 -0.574 -0.000) 6.521 9.240 ( 0.574 6.495 0.000) 6.521 9.496 ( -0.859 0.673 0.000) 1.091 9.496 ( -0.673 0.859 0.000) 1.091 9.654 ( -2.023 -0.335 -0.000) 2.051 9.654 ( 0.335 2.023 0.000) 2.051 9.802 ( -1.079 -1.353 -0.000) 1.731 9.802 ( 1.353 1.079 0.000) 1.731 10.219 ( 0.664 -4.582 -0.000) 4.630 10.219 ( 4.582 -0.664 0.000) 4.630 10.401 ( 0.326 -1.114 0.000) 1.160 10.401 ( 1.114 -0.326 0.000) 1.160 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -0.000 0.551 -19.548) 19.556 1.877 ( -0.000 -12.200 -15.384) 19.635 2.248 ( 0.000 -3.383 3.947) 5.199 2.295 ( 0.000 -7.112 6.025) 9.321 2.459 ( 0.000 -1.498 1.848) 2.379 2.520 ( 0.000 0.336 6.925) 6.933 2.557 ( 0.000 -2.042 9.547) 9.763 2.748 ( 0.000 -12.877 11.922) 17.548 3.324 ( -0.000 -8.914 -36.245) 37.325 4.845 ( 0.000 2.780 29.949) 30.077 5.757 ( -0.000 9.563 -6.678) 11.664 5.790 ( -0.000 6.107 -6.337) 8.801 9.369 ( -0.000 6.520 -2.849) 7.115 9.424 ( -0.000 1.699 -0.738) 1.853 9.501 ( -0.000 0.895 -9.125) 9.169 9.534 ( -0.000 -1.707 -5.324) 5.591 9.653 ( -0.000 4.624 -0.779) 4.689 9.707 ( 0.000 0.142 0.052) 0.152 9.804 ( 0.000 1.443 0.332) 1.481 9.817 ( 0.000 0.871 1.085) 1.391 10.072 ( 0.000 -4.361 6.270) 7.637 10.164 ( 0.000 -5.759 7.658) 9.582 10.307 ( -0.000 0.841 -0.687) 1.086 10.317 ( -0.000 -4.349 0.370) 4.365 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 0.000 0.982 0.000) 0.982 2.164 ( 0.000 1.202 0.000) 1.202 2.218 ( 0.000 1.785 0.000) 1.785 2.361 ( 0.000 2.810 0.000) 2.810 2.736 ( -0.000 -10.667 -0.000) 10.667 2.750 ( -0.000 -13.166 -0.000) 13.166 2.803 ( -0.000 -8.916 -0.000) 8.916 3.146 ( -0.000 -14.140 -0.000) 14.140 4.338 ( -0.000 -7.591 -0.000) 7.591 4.380 ( -0.000 -10.689 -0.000) 10.689 5.100 ( 0.000 24.722 0.000) 24.722 5.455 ( 0.000 10.500 0.000) 10.500 9.063 ( 0.000 7.328 0.000) 7.328 9.398 ( -0.000 -0.230 -0.000) 0.230 9.419 ( 0.000 4.395 0.000) 4.395 9.575 ( 0.000 1.062 0.000) 1.062 9.580 ( 0.000 2.410 0.000) 2.410 9.606 ( 0.000 1.941 0.000) 1.941 9.710 ( 0.000 2.410 0.000) 2.410 9.858 ( -0.000 -1.428 -0.000) 1.428 10.194 ( -0.000 -5.904 -0.000) 5.904 10.344 ( -0.000 -4.089 -0.000) 4.089 10.412 ( -0.000 -2.541 -0.000) 2.541 10.501 ( -0.000 -5.021 -0.000) 5.021 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -5.454 -1.893 -0.000) 5.773 2.057 ( -7.273 -3.651 -0.000) 8.138 2.299 ( 5.023 1.035 0.000) 5.129 2.424 ( -1.161 -4.743 -0.000) 4.883 2.527 ( 3.335 -2.206 0.000) 3.999 2.551 ( 6.680 -2.482 0.000) 7.126 2.613 ( -0.589 -7.834 -0.000) 7.856 2.833 ( -0.763 -15.994 -0.000) 16.012 4.300 ( 10.165 -8.762 -0.000) 13.421 4.311 ( 9.824 -9.519 -0.000) 13.679 5.486 ( -5.741 18.301 0.000) 19.180 5.589 ( -8.919 10.550 0.000) 13.815 9.233 ( 0.161 8.257 0.000) 8.258 9.357 ( -4.651 0.660 -0.000) 4.698 9.507 ( -0.885 3.794 0.000) 3.896 9.540 ( -3.242 1.802 -0.000) 3.709 9.635 ( 1.395 2.267 0.000) 2.662 9.682 ( -0.183 1.722 0.000) 1.732 9.773 ( 1.282 1.368 0.000) 1.875 9.818 ( -0.502 -1.904 -0.000) 1.969 10.120 ( 4.515 -4.097 -0.000) 6.097 10.226 ( -0.904 -6.598 -0.000) 6.660 10.374 ( 1.150 -1.788 -0.000) 2.126 10.399 ( 0.348 -3.931 -0.000) 3.946 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.000 -0.000 -17.597) 17.597 1.744 ( -0.000 -0.000 -17.597) 17.597 2.214 ( 0.000 0.000 5.627) 5.627 2.214 ( 0.000 0.000 5.627) 5.627 2.472 ( 0.000 0.000 2.516) 2.516 2.543 ( 0.000 0.000 10.443) 10.443 2.543 ( 0.000 0.000 10.443) 10.443 2.562 ( 0.000 0.000 7.918) 7.918 3.233 ( -0.000 -0.000 -40.063) 40.063 4.876 ( 0.000 0.000 31.550) 31.550 5.852 ( -0.000 -0.000 -6.954) 6.954 5.852 ( -0.000 -0.000 -6.954) 6.954 9.444 ( 0.000 0.000 0.655) 0.655 9.444 ( 0.000 0.000 0.655) 0.655 9.507 ( -0.000 -0.000 -12.528) 12.528 9.514 ( -0.000 -0.000 -11.584) 11.584 9.704 ( 0.000 0.000 0.020) 0.020 9.704 ( 0.000 0.000 0.020) 0.020 9.831 ( 0.000 0.000 0.500) 0.500 9.831 ( 0.000 0.000 0.500) 0.500 10.009 ( 0.000 0.000 5.747) 5.747 10.102 ( 0.000 0.000 11.162) 11.162 10.269 ( 0.000 0.000 0.099) 0.099 10.319 ( 0.000 0.000 0.462) 0.462 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -0.000 -1.760 -0.000) 1.760 2.177 ( -0.000 -0.511 -0.000) 0.511 2.210 ( -0.000 -3.415 -0.000) 3.415 2.406 ( 0.000 1.754 0.000) 1.754 2.472 ( -0.000 -14.274 -0.000) 14.274 2.521 ( -0.000 -9.013 -0.000) 9.013 2.623 ( -0.000 -9.008 -0.000) 9.008 2.837 ( -0.000 -15.971 -0.000) 15.971 4.192 ( -0.000 -5.839 -0.000) 5.839 4.206 ( -0.000 -6.482 -0.000) 6.482 5.545 ( 0.000 19.066 0.000) 19.066 5.679 ( 0.000 11.105 0.000) 11.105 9.232 ( 0.000 9.115 0.000) 9.115 9.404 ( 0.000 0.875 0.000) 0.875 9.519 ( 0.000 5.536 0.000) 5.536 9.604 ( 0.000 2.020 0.000) 2.020 9.613 ( 0.000 1.401 0.000) 1.401 9.658 ( 0.000 3.001 0.000) 3.001 9.762 ( 0.000 2.688 0.000) 2.688 9.823 ( -0.000 -2.130 -0.000) 2.130 10.071 ( -0.000 -6.389 -0.000) 6.389 10.238 ( -0.000 -7.013 -0.000) 7.013 10.360 ( -0.000 -2.619 -0.000) 2.619 10.394 ( -0.000 -5.062 -0.000) 5.062 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -0.982 0.805 0.000) 1.270 2.014 ( -0.805 0.982 0.000) 1.270 2.280 ( 5.111 -6.762 0.000) 8.476 2.280 ( 6.762 -5.111 0.000) 8.476 2.480 ( 2.499 -4.372 0.000) 5.036 2.480 ( 4.372 -2.499 0.000) 5.036 2.553 ( -0.427 -10.717 -0.000) 10.725 2.553 ( 10.717 0.427 0.000) 10.725 4.167 ( 4.603 -4.606 0.000) 6.512 4.167 ( 4.606 -4.603 0.000) 6.512 5.766 ( -9.682 6.648 -0.000) 11.745 5.766 ( -6.648 9.682 0.000) 11.745 9.376 ( -5.133 1.109 -0.000) 5.251 9.376 ( -1.109 5.133 0.000) 5.251 9.585 ( -3.960 3.048 0.000) 4.997 9.585 ( -3.048 3.960 0.000) 4.997 9.699 ( -3.585 -0.379 -0.000) 3.605 9.699 ( 0.379 3.585 0.000) 3.605 9.780 ( 0.402 -1.276 -0.000) 1.338 9.780 ( 1.276 -0.402 0.000) 1.338 10.070 ( 1.307 -8.216 -0.000) 8.319 10.070 ( 8.216 -1.307 0.000) 8.319 10.338 ( 1.831 -1.984 0.000) 2.700 10.338 ( 1.984 -1.831 0.000) 2.700 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -0.000 -3.434 -0.000) 3.434 2.080 ( -0.000 -7.678 -0.000) 7.678 2.143 ( -0.000 -2.344 -0.000) 2.344 2.221 ( -0.000 -10.069 -0.000) 10.069 2.417 ( -0.000 -1.136 -0.000) 1.136 2.439 ( 0.000 0.208 0.000) 0.208 2.470 ( -0.000 -5.702 -0.000) 5.702 2.561 ( -0.000 -10.758 -0.000) 10.758 4.120 ( -0.000 -1.690 -0.000) 1.690 4.125 ( -0.000 -2.095 -0.000) 2.095 5.834 ( 0.000 9.858 0.000) 9.858 5.862 ( 0.000 6.801 0.000) 6.801 9.387 ( 0.000 5.444 0.000) 5.444 9.425 ( 0.000 1.018 0.000) 1.018 9.627 ( 0.000 5.082 0.000) 5.082 9.658 ( 0.000 3.271 0.000) 3.271 9.674 ( 0.000 5.697 0.000) 5.697 9.709 ( 0.000 1.964 0.000) 1.964 9.776 ( -0.000 -2.572 -0.000) 2.572 9.808 ( 0.000 1.704 0.000) 1.704 9.948 ( -0.000 -5.821 -0.000) 5.821 10.064 ( -0.000 -10.232 -0.000) 10.232 10.316 ( -0.000 -1.698 -0.000) 1.698 10.320 ( -0.000 -2.338 -0.000) 2.338 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 3.34e-04 3.34e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -0.000 -0.000 -0.000) 0.000 1.992 ( -0.000 -0.000 -0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.407 ( -0.000 -0.000 -0.000) 0.000 2.407 ( -0.000 -0.000 -0.000) 0.000 2.449 ( -0.000 -0.000 -1.823) 1.823 2.449 ( 0.000 0.000 1.823) 1.823 4.107 ( -0.000 -0.000 -37.519) 37.519 4.107 ( 0.000 0.000 37.519) 37.519 5.931 ( -0.000 -0.000 -0.000) 0.000 5.931 ( -0.000 -0.000 -0.000) 0.000 9.436 ( -0.000 -0.000 -0.000) 0.000 9.436 ( -0.000 -0.000 -0.000) 0.000 9.704 ( -0.000 -0.000 -0.000) 0.000 9.704 ( -0.000 -0.000 -0.000) 0.000 9.726 ( -0.000 -0.000 -1.114) 1.114 9.726 ( 0.000 0.000 1.114) 1.114 9.825 ( -0.000 -0.000 -0.000) 0.000 9.825 ( -0.000 -0.000 -0.000) 0.000 9.874 ( -0.000 -0.000 -3.009) 3.009 9.874 ( 0.000 0.000 3.009) 3.009 10.298 ( -0.000 -0.000 -1.499) 1.499 10.298 ( 0.000 0.000 1.499) 1.499 =================== 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 3/15552 10.0 897.581 897.581 406.359 0.000 0.000 0.000 3/15552 20.0 671.939 671.939 493.544 0.000 0.000 0.000 3/15552 30.0 410.036 410.036 342.222 0.000 0.000 0.000 3/15552 40.0 305.877 305.877 264.810 0.000 0.000 0.000 3/15552 50.0 247.696 247.696 218.343 0.000 0.000 0.000 3/15552 60.0 207.670 207.670 185.368 0.000 0.000 0.000 3/15552 70.0 177.148 177.148 159.855 0.000 0.000 0.000 3/15552 80.0 153.051 153.051 139.498 0.000 0.000 0.000 3/15552 90.0 133.876 133.876 123.111 0.000 0.000 0.000 3/15552 100.0 118.560 118.560 109.855 0.000 0.000 0.000 3/15552 110.0 106.243 106.243 99.055 0.000 0.000 0.000 3/15552 120.0 96.236 96.236 90.172 0.000 0.000 0.000 3/15552 130.0 88.006 88.006 82.782 0.000 0.000 0.000 3/15552 140.0 81.148 81.148 76.564 0.000 0.000 0.000 3/15552 150.0 75.360 75.360 71.270 0.000 0.000 0.000 3/15552 160.0 70.415 70.415 66.715 0.000 0.000 0.000 3/15552 170.0 66.141 66.141 62.754 0.000 0.000 0.000 3/15552 180.0 62.411 62.411 59.278 0.000 0.000 0.000 3/15552 190.0 59.123 59.123 56.203 0.000 0.000 0.000 3/15552 200.0 56.203 56.203 53.460 0.000 0.000 0.000 3/15552 210.0 53.588 53.588 50.998 0.000 0.000 0.000 3/15552 220.0 51.232 51.232 48.774 0.000 0.000 0.000 3/15552 230.0 49.097 49.097 46.754 0.000 0.000 0.000 3/15552 240.0 47.150 47.150 44.909 0.000 0.000 0.000 3/15552 250.0 45.367 45.367 43.217 0.000 0.000 0.000 3/15552 260.0 43.727 43.727 41.659 0.000 0.000 0.000 3/15552 270.0 42.212 42.212 40.219 0.000 0.000 0.000 3/15552 280.0 40.808 40.808 38.882 0.000 0.000 0.000 3/15552 290.0 39.502 39.502 37.639 0.000 0.000 0.000 3/15552 300.0 38.284 38.284 36.478 0.000 0.000 0.000 3/15552 310.0 37.145 37.145 35.391 0.000 0.000 0.000 3/15552 320.0 36.077 36.077 34.372 0.000 0.000 0.000 3/15552 330.0 35.072 35.072 33.414 0.000 0.000 0.000 3/15552 340.0 34.126 34.126 32.511 0.000 0.000 0.000 3/15552 350.0 33.233 33.233 31.659 0.000 0.000 0.000 3/15552 360.0 32.388 32.388 30.852 0.000 0.000 0.000 3/15552 370.0 31.588 31.588 30.088 0.000 0.000 0.000 3/15552 380.0 30.829 30.829 29.363 0.000 0.000 0.000 3/15552 390.0 30.107 30.107 28.674 0.000 0.000 0.000 3/15552 400.0 29.420 29.420 28.018 0.000 0.000 0.000 3/15552 410.0 28.765 28.765 27.393 0.000 0.000 0.000 3/15552 420.0 28.141 28.141 26.796 0.000 0.000 0.000 3/15552 430.0 27.544 27.544 26.226 0.000 0.000 0.000 3/15552 440.0 26.973 26.973 25.680 0.000 0.000 0.000 3/15552 450.0 26.426 26.426 25.158 0.000 0.000 0.000 3/15552 460.0 25.902 25.902 24.658 0.000 0.000 0.000 3/15552 470.0 25.399 25.399 24.177 0.000 0.000 0.000 3/15552 480.0 24.916 24.916 23.716 0.000 0.000 0.000 3/15552 490.0 24.451 24.451 23.272 0.000 0.000 0.000 3/15552 500.0 24.005 24.005 22.846 0.000 0.000 0.000 3/15552 510.0 23.575 23.575 22.435 0.000 0.000 0.000 3/15552 520.0 23.160 23.160 22.039 0.000 0.000 0.000 3/15552 530.0 22.760 22.760 21.658 0.000 0.000 0.000 3/15552 540.0 22.375 22.375 21.290 0.000 0.000 0.000 3/15552 550.0 22.002 22.002 20.934 0.000 0.000 0.000 3/15552 560.0 21.642 21.642 20.590 0.000 0.000 0.000 3/15552 570.0 21.294 21.294 20.258 0.000 0.000 0.000 3/15552 580.0 20.958 20.958 19.937 0.000 0.000 0.000 3/15552 590.0 20.632 20.632 19.626 0.000 0.000 0.000 3/15552 600.0 20.316 20.316 19.325 0.000 0.000 0.000 3/15552 610.0 20.010 20.010 19.033 0.000 0.000 0.000 3/15552 620.0 19.713 19.713 18.750 0.000 0.000 0.000 3/15552 630.0 19.426 19.426 18.475 0.000 0.000 0.000 3/15552 640.0 19.146 19.146 18.209 0.000 0.000 0.000 3/15552 650.0 18.875 18.875 17.950 0.000 0.000 0.000 3/15552 660.0 18.612 18.612 17.698 0.000 0.000 0.000 3/15552 670.0 18.356 18.356 17.454 0.000 0.000 0.000 3/15552 680.0 18.107 18.107 17.217 0.000 0.000 0.000 3/15552 690.0 17.864 17.864 16.986 0.000 0.000 0.000 3/15552 700.0 17.629 17.629 16.761 0.000 0.000 0.000 3/15552 710.0 17.399 17.399 16.542 0.000 0.000 0.000 3/15552 720.0 17.176 17.176 16.329 0.000 0.000 0.000 3/15552 730.0 16.958 16.958 16.122 0.000 0.000 0.000 3/15552 740.0 16.746 16.746 15.919 0.000 0.000 0.000 3/15552 750.0 16.539 16.539 15.722 0.000 0.000 0.000 3/15552 760.0 16.338 16.338 15.530 0.000 0.000 0.000 3/15552 770.0 16.141 16.141 15.343 0.000 0.000 0.000 3/15552 780.0 15.949 15.949 15.160 0.000 0.000 0.000 3/15552 790.0 15.762 15.762 14.981 0.000 0.000 0.000 3/15552 800.0 15.579 15.579 14.807 0.000 0.000 0.000 3/15552 810.0 15.400 15.400 14.636 0.000 0.000 0.000 3/15552 820.0 15.225 15.225 14.470 0.000 0.000 0.000 3/15552 830.0 15.055 15.055 14.307 0.000 0.000 0.000 3/15552 840.0 14.888 14.888 14.148 0.000 0.000 0.000 3/15552 850.0 14.725 14.725 13.993 0.000 0.000 0.000 3/15552 860.0 14.565 14.565 13.841 0.000 0.000 0.000 3/15552 870.0 14.409 14.409 13.692 0.000 0.000 0.000 3/15552 880.0 14.257 14.257 13.547 0.000 0.000 0.000 3/15552 890.0 14.107 14.107 13.404 0.000 0.000 0.000 3/15552 900.0 13.961 13.961 13.265 0.000 0.000 0.000 3/15552 910.0 13.818 13.818 13.128 0.000 0.000 0.000 3/15552 920.0 13.677 13.677 12.995 0.000 0.000 0.000 3/15552 930.0 13.540 13.540 12.864 0.000 0.000 0.000 3/15552 940.0 13.405 13.405 12.736 0.000 0.000 0.000 3/15552 950.0 13.273 13.273 12.610 0.000 0.000 0.000 3/15552 960.0 13.144 13.144 12.487 0.000 0.000 0.000 3/15552 970.0 13.017 13.017 12.366 0.000 0.000 0.000 3/15552 980.0 12.892 12.892 12.247 0.000 0.000 0.000 3/15552 990.0 12.770 12.770 12.131 0.000 0.000 0.000 3/15552 1000.0 12.650 12.650 12.017 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:05:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|