----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.808003510000000 2.808003510000000 5.687803070000000 b 2.808003510000000 -2.808003510000000 5.687803070000000 c 2.808003510000000 2.808003510000000 -5.687803070000000 Atomic positions (fractional): *1 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 2 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *5 Se 0.74768859214068 0.74768859214068 0.00000000000000 78.960 6 Se 0.25231140785932 0.25231140785932 0.00000000000000 78.960 7 Se 0.00231140785932 0.50231140785932 0.50000000000000 78.960 8 Se 0.49768859214068 0.99768859214068 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.616007020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.616007020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375606140000000 Atomic positions (fractional): *1 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 2 3 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 1 4 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 2 *5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 *9 Se 0.50000000000000 0.50000000000000 0.24768859214068 78.960 > 5 10 Se 0.00000000000000 0.00000000000000 0.25231140785932 78.960 > 6 11 Se 0.50000000000000 0.00000000000000 0.00231140785932 78.960 > 7 12 Se 0.50000000000000 0.00000000000000 0.49768859214068 78.960 > 8 13 Se 0.00000000000000 0.00000000000000 0.74768859214068 78.960 > 5 14 Se 0.50000000000000 0.50000000000000 0.75231140785932 78.960 > 6 15 Se 0.00000000000000 0.50000000000000 0.50231140785932 78.960 > 7 16 Se 0.00000000000000 0.50000000000000 0.99768859214068 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.848021060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.848021060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375606140000000 Atomic positions (fractional): *1 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 1 2 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 1 3 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 1 4 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 1 5 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 1 6 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 1 7 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 1 8 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 1 9 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 1 10 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 2 11 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 2 12 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 2 13 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 2 14 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 2 15 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 2 16 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 2 17 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 2 18 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 2 19 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 1 20 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 1 21 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 1 22 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 1 23 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 1 24 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 1 25 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 1 26 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 1 27 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 1 28 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 2 29 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 2 30 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 2 31 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 2 32 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 2 33 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 2 34 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 2 35 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 2 36 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 2 *37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 3 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 3 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 3 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 3 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 3 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 3 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 3 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 3 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 4 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 4 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 4 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 4 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 4 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 4 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 4 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 4 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 3 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 3 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 3 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 3 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 3 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 3 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 3 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 3 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 4 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 4 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 4 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 4 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 4 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 4 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 4 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 4 *73 Se 0.16666666666667 0.16666666666667 0.24768859214068 78.960 > 5 74 Se 0.50000000000000 0.16666666666667 0.24768859214068 78.960 > 5 75 Se 0.83333333333333 0.16666666666667 0.24768859214068 78.960 > 5 76 Se 0.16666666666667 0.50000000000000 0.24768859214068 78.960 > 5 77 Se 0.50000000000000 0.50000000000000 0.24768859214068 78.960 > 5 78 Se 0.83333333333333 0.50000000000000 0.24768859214068 78.960 > 5 79 Se 0.16666666666667 0.83333333333333 0.24768859214068 78.960 > 5 80 Se 0.50000000000000 0.83333333333333 0.24768859214068 78.960 > 5 81 Se 0.83333333333333 0.83333333333333 0.24768859214068 78.960 > 5 82 Se 0.00000000000000 0.00000000000000 0.25231140785932 78.960 > 6 83 Se 0.33333333333333 0.00000000000000 0.25231140785932 78.960 > 6 84 Se 0.66666666666667 0.00000000000000 0.25231140785932 78.960 > 6 85 Se 0.00000000000000 0.33333333333333 0.25231140785932 78.960 > 6 86 Se 0.33333333333333 0.33333333333333 0.25231140785932 78.960 > 6 87 Se 0.66666666666667 0.33333333333333 0.25231140785932 78.960 > 6 88 Se 0.00000000000000 0.66666666666667 0.25231140785932 78.960 > 6 89 Se 0.33333333333333 0.66666666666667 0.25231140785932 78.960 > 6 90 Se 0.66666666666667 0.66666666666667 0.25231140785932 78.960 > 6 91 Se 0.16666666666667 0.00000000000000 0.00231140785932 78.960 > 7 92 Se 0.50000000000000 0.00000000000000 0.00231140785932 78.960 > 7 93 Se 0.83333333333333 0.00000000000000 0.00231140785932 78.960 > 7 94 Se 0.16666666666667 0.33333333333333 0.00231140785932 78.960 > 7 95 Se 0.50000000000000 0.33333333333333 0.00231140785932 78.960 > 7 96 Se 0.83333333333333 0.33333333333333 0.00231140785932 78.960 > 7 97 Se 0.16666666666667 0.66666666666667 0.00231140785932 78.960 > 7 98 Se 0.50000000000000 0.66666666666667 0.00231140785932 78.960 > 7 99 Se 0.83333333333333 0.66666666666667 0.00231140785932 78.960 > 7 100 Se 0.16666666666667 0.00000000000000 0.49768859214068 78.960 > 8 101 Se 0.50000000000000 0.00000000000000 0.49768859214068 78.960 > 8 102 Se 0.83333333333333 0.00000000000000 0.49768859214068 78.960 > 8 103 Se 0.16666666666667 0.33333333333333 0.49768859214068 78.960 > 8 104 Se 0.50000000000000 0.33333333333333 0.49768859214068 78.960 > 8 105 Se 0.83333333333333 0.33333333333333 0.49768859214068 78.960 > 8 106 Se 0.16666666666667 0.66666666666667 0.49768859214068 78.960 > 8 107 Se 0.50000000000000 0.66666666666667 0.49768859214068 78.960 > 8 108 Se 0.83333333333333 0.66666666666667 0.49768859214068 78.960 > 8 109 Se 0.00000000000000 0.00000000000000 0.74768859214068 78.960 > 5 110 Se 0.33333333333333 0.00000000000000 0.74768859214068 78.960 > 5 111 Se 0.66666666666667 0.00000000000000 0.74768859214068 78.960 > 5 112 Se 0.00000000000000 0.33333333333333 0.74768859214068 78.960 > 5 113 Se 0.33333333333333 0.33333333333333 0.74768859214068 78.960 > 5 114 Se 0.66666666666667 0.33333333333333 0.74768859214068 78.960 > 5 115 Se 0.00000000000000 0.66666666666667 0.74768859214068 78.960 > 5 116 Se 0.33333333333333 0.66666666666667 0.74768859214068 78.960 > 5 117 Se 0.66666666666667 0.66666666666667 0.74768859214068 78.960 > 5 118 Se 0.16666666666667 0.16666666666667 0.75231140785932 78.960 > 6 119 Se 0.50000000000000 0.16666666666667 0.75231140785932 78.960 > 6 120 Se 0.83333333333333 0.16666666666667 0.75231140785932 78.960 > 6 121 Se 0.16666666666667 0.50000000000000 0.75231140785932 78.960 > 6 122 Se 0.50000000000000 0.50000000000000 0.75231140785932 78.960 > 6 123 Se 0.83333333333333 0.50000000000000 0.75231140785932 78.960 > 6 124 Se 0.16666666666667 0.83333333333333 0.75231140785932 78.960 > 6 125 Se 0.50000000000000 0.83333333333333 0.75231140785932 78.960 > 6 126 Se 0.83333333333333 0.83333333333333 0.75231140785932 78.960 > 6 127 Se 0.00000000000000 0.16666666666667 0.50231140785932 78.960 > 7 128 Se 0.33333333333333 0.16666666666667 0.50231140785932 78.960 > 7 129 Se 0.66666666666667 0.16666666666667 0.50231140785932 78.960 > 7 130 Se 0.00000000000000 0.50000000000000 0.50231140785932 78.960 > 7 131 Se 0.33333333333333 0.50000000000000 0.50231140785932 78.960 > 7 132 Se 0.66666666666667 0.50000000000000 0.50231140785932 78.960 > 7 133 Se 0.00000000000000 0.83333333333333 0.50231140785932 78.960 > 7 134 Se 0.33333333333333 0.83333333333333 0.50231140785932 78.960 > 7 135 Se 0.66666666666667 0.83333333333333 0.50231140785932 78.960 > 7 136 Se 0.00000000000000 0.16666666666667 0.99768859214068 78.960 > 8 137 Se 0.33333333333333 0.16666666666667 0.99768859214068 78.960 > 8 138 Se 0.66666666666667 0.16666666666667 0.99768859214068 78.960 > 8 139 Se 0.00000000000000 0.50000000000000 0.99768859214068 78.960 > 8 140 Se 0.33333333333333 0.50000000000000 0.99768859214068 78.960 > 8 141 Se 0.66666666666667 0.50000000000000 0.99768859214068 78.960 > 8 142 Se 0.00000000000000 0.83333333333333 0.99768859214068 78.960 > 8 143 Se 0.33333333333333 0.83333333333333 0.99768859214068 78.960 > 8 144 Se 0.66666666666667 0.83333333333333 0.99768859214068 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.8266244 0.0000000 0.0000000 0.0000000 7.8266244 0.0000000 0.0000000 0.0000000 7.1818211 -------------------------- Born effective charges -------------------------- 1 Dy 4.5360376 0.0000000 0.0000000 0.0000000 4.5360376 0.0000000 0.0000000 0.0000000 3.6566285 2 Dy 4.5360376 0.0000000 0.0000000 0.0000000 4.5360376 0.0000000 0.0000000 0.0000000 3.6566285 3 Li 1.2130202 0.0000000 0.0000000 0.0000000 1.2130202 0.0000000 0.0000000 0.0000000 1.3545175 4 Li 1.2130202 0.0000000 0.0000000 0.0000000 1.2130202 0.0000000 0.0000000 0.0000000 1.3545175 5 Se -1.7630409 0.0000000 0.0000000 0.0000000 -3.9860169 0.0000000 0.0000000 0.0000000 -2.5055730 6 Se -3.9860169 0.0000000 0.0000000 0.0000000 -1.7630409 0.0000000 0.0000000 0.0000000 -2.5055730 7 Se -1.7630409 0.0000000 0.0000000 0.0000000 -3.9860169 0.0000000 0.0000000 0.0000000 -2.5055730 8 Se -3.9860169 0.0000000 0.0000000 0.0000000 -1.7630409 0.0000000 0.0000000 0.0000000 -2.5055730 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 80 / 80 - Time: 0.321 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.337 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:27:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:24]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.808003510000000 2.808003510000000 5.687803070000000 b 2.808003510000000 -2.808003510000000 5.687803070000000 c 2.808003510000000 2.808003510000000 -5.687803070000000 Atomic positions (fractional): 1 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 2 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 Se 0.74768859214068 0.74768859214068 0.00000000000000 78.960 6 Se 0.25231140785932 0.25231140785932 0.00000000000000 78.960 7 Se 0.00231140785932 0.50231140785932 0.50000000000000 78.960 8 Se 0.49768859214068 0.99768859214068 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.848021060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.848021060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375606140000000 Atomic positions (fractional): 1 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 1 2 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 1 3 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 1 4 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 1 5 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 1 6 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 1 7 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 1 8 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 1 9 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 1 10 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 10 11 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 10 12 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 10 13 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 10 14 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 10 15 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 10 16 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 10 17 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 10 18 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 10 19 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 1 20 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 1 21 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 1 22 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 1 23 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 1 24 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 1 25 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 1 26 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 1 27 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 1 28 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 10 29 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 10 30 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 10 31 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 10 32 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 10 33 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 10 34 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 10 35 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 10 36 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 Se 0.16666666666667 0.16666666666667 0.24768859214068 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24768859214068 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24768859214068 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24768859214068 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24768859214068 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24768859214068 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24768859214068 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24768859214068 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24768859214068 78.960 > 73 82 Se 0.00000000000000 0.00000000000000 0.25231140785932 78.960 > 82 83 Se 0.33333333333333 0.00000000000000 0.25231140785932 78.960 > 82 84 Se 0.66666666666667 0.00000000000000 0.25231140785932 78.960 > 82 85 Se 0.00000000000000 0.33333333333333 0.25231140785932 78.960 > 82 86 Se 0.33333333333333 0.33333333333333 0.25231140785932 78.960 > 82 87 Se 0.66666666666667 0.33333333333333 0.25231140785932 78.960 > 82 88 Se 0.00000000000000 0.66666666666667 0.25231140785932 78.960 > 82 89 Se 0.33333333333333 0.66666666666667 0.25231140785932 78.960 > 82 90 Se 0.66666666666667 0.66666666666667 0.25231140785932 78.960 > 82 91 Se 0.16666666666667 0.00000000000000 0.00231140785932 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.00231140785932 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.00231140785932 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.00231140785932 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.00231140785932 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.00231140785932 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.00231140785932 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.00231140785932 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.00231140785932 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.49768859214068 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.49768859214068 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.49768859214068 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.49768859214068 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.49768859214068 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.49768859214068 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.49768859214068 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.49768859214068 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.49768859214068 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74768859214068 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74768859214068 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74768859214068 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74768859214068 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74768859214068 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74768859214068 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74768859214068 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74768859214068 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74768859214068 78.960 > 73 118 Se 0.16666666666667 0.16666666666667 0.75231140785932 78.960 > 82 119 Se 0.50000000000000 0.16666666666667 0.75231140785932 78.960 > 82 120 Se 0.83333333333333 0.16666666666667 0.75231140785932 78.960 > 82 121 Se 0.16666666666667 0.50000000000000 0.75231140785932 78.960 > 82 122 Se 0.50000000000000 0.50000000000000 0.75231140785932 78.960 > 82 123 Se 0.83333333333333 0.50000000000000 0.75231140785932 78.960 > 82 124 Se 0.16666666666667 0.83333333333333 0.75231140785932 78.960 > 82 125 Se 0.50000000000000 0.83333333333333 0.75231140785932 78.960 > 82 126 Se 0.83333333333333 0.83333333333333 0.75231140785932 78.960 > 82 127 Se 0.00000000000000 0.16666666666667 0.50231140785932 78.960 > 91 128 Se 0.33333333333333 0.16666666666667 0.50231140785932 78.960 > 91 129 Se 0.66666666666667 0.16666666666667 0.50231140785932 78.960 > 91 130 Se 0.00000000000000 0.50000000000000 0.50231140785932 78.960 > 91 131 Se 0.33333333333333 0.50000000000000 0.50231140785932 78.960 > 91 132 Se 0.66666666666667 0.50000000000000 0.50231140785932 78.960 > 91 133 Se 0.00000000000000 0.83333333333333 0.50231140785932 78.960 > 91 134 Se 0.33333333333333 0.83333333333333 0.50231140785932 78.960 > 91 135 Se 0.66666666666667 0.83333333333333 0.50231140785932 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.99768859214068 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.99768859214068 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.99768859214068 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.99768859214068 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.99768859214068 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.99768859214068 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.99768859214068 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.99768859214068 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.99768859214068 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.8266244 0.0000000 0.0000000 0.0000000 7.8266244 0.0000000 0.0000000 0.0000000 7.1818211 -------------------------- Born effective charges -------------------------- 1 Dy 4.5360376 0.0000000 0.0000000 0.0000000 4.5360376 0.0000000 0.0000000 0.0000000 3.6566285 2 Dy 4.5360376 0.0000000 0.0000000 0.0000000 4.5360376 0.0000000 0.0000000 0.0000000 3.6566285 3 Li 1.2130202 0.0000000 0.0000000 0.0000000 1.2130202 0.0000000 0.0000000 0.0000000 1.3545175 4 Li 1.2130202 0.0000000 0.0000000 0.0000000 1.2130202 0.0000000 0.0000000 0.0000000 1.3545175 5 Se -1.7630409 0.0000000 0.0000000 0.0000000 -3.9860169 0.0000000 0.0000000 0.0000000 -2.5055730 6 Se -3.9860169 0.0000000 0.0000000 0.0000000 -1.7630409 0.0000000 0.0000000 0.0000000 -2.5055730 7 Se -1.7630409 0.0000000 0.0000000 0.0000000 -3.9860169 0.0000000 0.0000000 0.0000000 -2.5055730 8 Se -3.9860169 0.0000000 0.0000000 0.0000000 -1.7630409 0.0000000 0.0000000 0.0000000 -2.5055730 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:35]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.808003510000000 2.808003510000000 5.687803070000000 b 2.808003510000000 -2.808003510000000 5.687803070000000 c 2.808003510000000 2.808003510000000 -5.687803070000000 Atomic positions (fractional): 1 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 2 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 Se 0.74768859214068 0.74768859214068 0.00000000000000 78.960 6 Se 0.25231140785932 0.25231140785932 0.00000000000000 78.960 7 Se 0.00231140785932 0.50231140785932 0.50000000000000 78.960 8 Se 0.49768859214068 0.99768859214068 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.848021060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.848021060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375606140000000 Atomic positions (fractional): 1 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 1 2 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 1 3 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 1 4 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 1 5 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 1 6 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 1 7 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 1 8 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 1 9 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 1 10 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 10 11 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 10 12 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 10 13 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 10 14 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 10 15 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 10 16 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 10 17 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 10 18 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 10 19 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 1 20 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 1 21 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 1 22 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 1 23 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 1 24 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 1 25 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 1 26 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 1 27 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 1 28 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 10 29 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 10 30 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 10 31 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 10 32 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 10 33 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 10 34 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 10 35 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 10 36 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 Se 0.16666666666667 0.16666666666667 0.24768859214068 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24768859214068 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24768859214068 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24768859214068 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24768859214068 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24768859214068 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24768859214068 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24768859214068 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24768859214068 78.960 > 73 82 Se 0.00000000000000 0.00000000000000 0.25231140785932 78.960 > 82 83 Se 0.33333333333333 0.00000000000000 0.25231140785932 78.960 > 82 84 Se 0.66666666666667 0.00000000000000 0.25231140785932 78.960 > 82 85 Se 0.00000000000000 0.33333333333333 0.25231140785932 78.960 > 82 86 Se 0.33333333333333 0.33333333333333 0.25231140785932 78.960 > 82 87 Se 0.66666666666667 0.33333333333333 0.25231140785932 78.960 > 82 88 Se 0.00000000000000 0.66666666666667 0.25231140785932 78.960 > 82 89 Se 0.33333333333333 0.66666666666667 0.25231140785932 78.960 > 82 90 Se 0.66666666666667 0.66666666666667 0.25231140785932 78.960 > 82 91 Se 0.16666666666667 0.00000000000000 0.00231140785932 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.00231140785932 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.00231140785932 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.00231140785932 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.00231140785932 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.00231140785932 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.00231140785932 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.00231140785932 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.00231140785932 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.49768859214068 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.49768859214068 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.49768859214068 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.49768859214068 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.49768859214068 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.49768859214068 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.49768859214068 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.49768859214068 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.49768859214068 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74768859214068 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74768859214068 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74768859214068 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74768859214068 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74768859214068 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74768859214068 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74768859214068 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74768859214068 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74768859214068 78.960 > 73 118 Se 0.16666666666667 0.16666666666667 0.75231140785932 78.960 > 82 119 Se 0.50000000000000 0.16666666666667 0.75231140785932 78.960 > 82 120 Se 0.83333333333333 0.16666666666667 0.75231140785932 78.960 > 82 121 Se 0.16666666666667 0.50000000000000 0.75231140785932 78.960 > 82 122 Se 0.50000000000000 0.50000000000000 0.75231140785932 78.960 > 82 123 Se 0.83333333333333 0.50000000000000 0.75231140785932 78.960 > 82 124 Se 0.16666666666667 0.83333333333333 0.75231140785932 78.960 > 82 125 Se 0.50000000000000 0.83333333333333 0.75231140785932 78.960 > 82 126 Se 0.83333333333333 0.83333333333333 0.75231140785932 78.960 > 82 127 Se 0.00000000000000 0.16666666666667 0.50231140785932 78.960 > 91 128 Se 0.33333333333333 0.16666666666667 0.50231140785932 78.960 > 91 129 Se 0.66666666666667 0.16666666666667 0.50231140785932 78.960 > 91 130 Se 0.00000000000000 0.50000000000000 0.50231140785932 78.960 > 91 131 Se 0.33333333333333 0.50000000000000 0.50231140785932 78.960 > 91 132 Se 0.66666666666667 0.50000000000000 0.50231140785932 78.960 > 91 133 Se 0.00000000000000 0.83333333333333 0.50231140785932 78.960 > 91 134 Se 0.33333333333333 0.83333333333333 0.50231140785932 78.960 > 91 135 Se 0.66666666666667 0.83333333333333 0.50231140785932 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.99768859214068 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.99768859214068 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.99768859214068 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.99768859214068 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.99768859214068 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.99768859214068 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.99768859214068 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.99768859214068 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.99768859214068 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.8266244 0.0000000 0.0000000 0.0000000 7.8266244 0.0000000 0.0000000 0.0000000 7.1818211 -------------------------- Born effective charges -------------------------- 1 Dy 4.5360376 0.0000000 0.0000000 0.0000000 4.5360376 0.0000000 0.0000000 0.0000000 3.6566285 2 Dy 4.5360376 0.0000000 0.0000000 0.0000000 4.5360376 0.0000000 0.0000000 0.0000000 3.6566285 3 Li 1.2130202 0.0000000 0.0000000 0.0000000 1.2130202 0.0000000 0.0000000 0.0000000 1.3545175 4 Li 1.2130202 0.0000000 0.0000000 0.0000000 1.2130202 0.0000000 0.0000000 0.0000000 1.3545175 5 Se -1.7630409 0.0000000 0.0000000 0.0000000 -3.9860169 0.0000000 0.0000000 0.0000000 -2.5055730 6 Se -3.9860169 0.0000000 0.0000000 0.0000000 -1.7630409 0.0000000 0.0000000 0.0000000 -2.5055730 7 Se -1.7630409 0.0000000 0.0000000 0.0000000 -3.9860169 0.0000000 0.0000000 0.0000000 -2.5055730 8 Se -3.9860169 0.0000000 0.0000000 0.0000000 -1.7630409 0.0000000 0.0000000 0.0000000 -2.5055730 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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: 0.21 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: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-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 1.872 ( 0.000 -0.000 0.000) 0.000 1.872 ( 0.000 0.000 -0.000) 0.000 1.972 ( 0.000 -0.000 -0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 -0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.819 ( -0.000 0.000 -0.000) 0.000 4.069 ( 0.000 0.000 -0.000) 0.000 4.334 ( 0.000 0.000 -0.000) 0.000 4.403 ( 0.000 -0.000 0.000) 0.000 4.549 ( -0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 5.088 ( -0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 -0.000 0.000) 0.000 5.381 ( -0.000 0.000 -0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.618 ( -0.000 0.000 0.000) 0.000 5.618 ( 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: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 13.645 13.645 0.000) 19.298 0.805 ( 19.578 19.578 0.000) 27.688 1.174 ( 28.093 28.093 0.000) 39.729 2.055 ( 7.651 7.651 0.000) 10.821 2.076 ( 4.104 4.104 0.000) 5.803 2.114 ( 10.563 10.563 0.000) 14.939 2.133 ( 3.761 3.761 0.000) 5.318 2.301 ( 11.000 11.000 0.000) 15.556 2.487 ( 5.081 5.081 0.000) 7.186 2.813 ( -0.135 -0.135 0.000) 0.190 4.115 ( 2.199 2.199 0.000) 3.110 4.282 ( -2.016 -2.016 0.000) 2.851 4.338 ( -2.763 -2.763 0.000) 3.907 4.553 ( 0.253 0.253 0.000) 0.358 4.622 ( -0.808 -0.808 0.000) 1.143 5.001 ( -3.028 -3.028 0.000) 4.282 5.188 ( 0.111 0.111 0.000) 0.157 5.245 ( 4.887 4.887 0.000) 6.911 5.399 ( -0.431 -0.431 0.000) 0.610 5.477 ( 4.515 4.515 0.000) 6.386 5.740 ( 8.666 8.666 0.000) 12.256 5.804 ( 8.516 8.516 0.000) 12.044 5.806 ( 10.295 10.295 0.000) 14.559 8.000 ( -3.229 -3.229 0.000) 4.567 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 12.057 12.057 0.000) 17.051 1.502 ( 14.663 14.663 0.000) 20.737 2.168 ( 21.547 21.547 0.000) 30.472 2.191 ( 0.686 0.686 0.000) 0.970 2.198 ( 1.435 1.435 0.000) 2.029 2.499 ( 11.496 11.496 0.000) 16.258 2.568 ( 11.175 11.175 0.000) 15.804 2.758 ( 8.065 8.065 0.000) 11.406 2.812 ( 13.159 13.159 0.000) 18.609 2.827 ( 1.180 1.180 0.000) 1.668 4.221 ( -0.808 -0.808 0.000) 1.142 4.229 ( 3.458 3.458 0.000) 4.891 4.230 ( -2.268 -2.268 0.000) 3.208 4.569 ( 0.448 0.448 0.000) 0.634 4.626 ( 1.298 1.298 0.000) 1.836 4.894 ( -2.282 -2.282 0.000) 3.227 5.230 ( 2.258 2.258 0.000) 3.193 5.327 ( -2.966 -2.966 0.000) 4.194 5.474 ( 6.339 6.339 0.000) 8.965 5.708 ( 6.801 6.801 0.000) 9.618 6.199 ( 10.392 10.392 0.000) 14.697 6.244 ( 16.442 16.442 0.000) 23.253 6.391 ( 18.036 18.036 0.000) 25.506 7.865 ( -3.340 -3.340 0.000) 4.724 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 9.205 9.205 0.000) 13.018 1.864 ( 3.196 3.196 0.000) 4.520 2.137 ( -3.041 -3.041 0.000) 4.300 2.195 ( -1.391 -1.391 0.000) 1.967 2.829 ( 11.194 11.194 0.000) 15.831 2.928 ( 9.503 9.503 0.000) 13.439 2.936 ( 6.904 6.904 0.000) 9.764 2.957 ( 5.695 5.695 0.000) 8.054 3.092 ( 8.755 8.755 0.000) 12.382 3.252 ( 8.533 8.533 0.000) 12.068 4.178 ( -0.289 -0.289 0.000) 0.409 4.214 ( 0.205 0.205 0.000) 0.290 4.381 ( 3.901 3.901 0.000) 5.517 4.575 ( -0.218 -0.218 0.000) 0.308 4.724 ( 3.446 3.446 0.000) 4.874 4.830 ( -0.790 -0.790 0.000) 1.118 5.187 ( -3.613 -3.613 0.000) 5.109 5.321 ( 1.269 1.269 0.000) 1.795 5.735 ( 6.714 6.714 0.000) 9.496 5.976 ( 5.899 5.899 0.000) 8.342 6.589 ( 9.550 9.550 0.000) 13.505 6.957 ( 17.913 17.913 0.000) 25.333 7.112 ( 16.683 16.683 0.000) 23.593 7.711 ( -5.118 -5.118 0.000) 7.238 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 4.992 4.992 0.000) 7.060 1.871 ( -1.091 -1.091 0.000) 1.542 2.023 ( -1.344 -1.344 0.000) 1.900 2.092 ( -3.400 -3.400 0.000) 4.808 3.082 ( 2.813 2.813 0.000) 3.978 3.102 ( 1.691 1.691 0.000) 2.391 3.184 ( 4.055 4.055 0.000) 5.735 3.198 ( 3.555 3.555 0.000) 5.027 3.395 ( 5.288 5.288 0.000) 7.478 3.464 ( 1.928 1.928 0.000) 2.726 4.194 ( 0.760 0.760 0.000) 1.075 4.217 ( -0.239 -0.239 0.000) 0.339 4.504 ( 2.089 2.089 0.000) 2.954 4.555 ( -0.761 -0.761 0.000) 1.076 4.831 ( 0.678 0.678 0.000) 0.958 4.845 ( 1.202 1.202 0.000) 1.700 5.122 ( 1.814 1.814 0.000) 2.566 5.273 ( -3.618 -3.618 0.000) 5.117 5.982 ( 5.244 5.244 0.000) 7.416 6.100 ( -0.134 -0.134 0.000) 0.189 6.995 ( 11.082 11.082 0.000) 15.672 7.421 ( -9.581 -9.581 0.000) 13.550 7.517 ( 8.820 8.820 0.000) 12.473 7.581 ( 5.743 5.743 0.000) 8.122 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.000 -13.431 -6.289) 14.831 0.976 ( -0.000 -12.760 -15.397) 19.997 1.801 ( -0.000 -33.533 -5.648) 34.005 1.929 ( -0.000 -3.893 2.048) 4.399 2.133 ( -0.000 -6.971 0.525) 6.991 2.208 ( 0.000 -8.967 5.603) 10.574 2.357 ( -0.000 -10.185 -0.554) 10.200 2.434 ( -0.000 -12.810 4.741) 13.659 2.602 ( -0.000 -19.758 -2.200) 19.880 2.865 ( 0.000 -10.582 7.699) 13.087 4.092 ( 0.000 0.895 2.972) 3.104 4.287 ( -0.000 3.360 -3.097) 4.570 4.398 ( -0.000 1.205 -2.267) 2.567 4.601 ( -0.000 -3.001 -2.123) 3.676 4.696 ( -0.000 0.469 -1.919) 1.975 5.056 ( -0.000 -1.764 0.691) 1.895 5.080 ( 0.000 -0.020 0.580) 0.580 5.408 ( -0.000 -1.213 0.097) 1.217 5.502 ( -0.000 -7.013 2.997) 7.627 5.550 ( 0.000 -0.641 1.477) 1.610 5.570 ( -0.000 -8.304 -0.046) 8.304 5.651 ( -0.000 -0.130 -1.442) 1.447 6.171 ( -0.000 -21.706 -0.568) 21.713 7.767 ( 0.000 1.286 10.204) 10.285 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 8.896 -8.896 -17.557) 21.599 0.893 ( 17.720 -17.720 -7.390) 26.127 1.268 ( 24.364 -24.364 -8.619) 35.517 1.969 ( 5.841 -5.841 5.834) 10.113 2.052 ( 8.488 -8.488 0.327) 12.008 2.083 ( 5.123 -5.123 4.535) 8.547 2.179 ( 9.667 -9.667 -1.546) 13.758 2.300 ( 9.528 -9.528 -0.639) 13.490 2.350 ( 9.183 -9.183 4.826) 13.855 2.761 ( 0.720 -0.720 5.085) 5.186 4.119 ( -3.978 3.978 2.175) 6.032 4.327 ( -2.867 2.867 -3.639) 5.448 4.416 ( -0.920 0.920 -0.923) 1.595 4.539 ( 0.745 -0.745 0.807) 1.327 4.765 ( -8.959 8.959 -11.461) 17.085 4.989 ( -2.666 2.666 1.411) 4.025 5.163 ( 1.024 -1.024 1.843) 2.344 5.242 ( 4.146 -4.146 0.125) 5.865 5.398 ( -0.254 0.254 0.077) 0.368 5.470 ( 4.312 -4.312 0.639) 6.131 5.702 ( 8.251 -8.251 2.597) 11.954 5.779 ( 9.496 -9.496 1.985) 13.576 5.842 ( 9.262 -9.262 -2.903) 13.416 7.760 ( 6.150 -6.150 17.395) 19.448 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 11.543 5.724 -7.902) 15.115 1.349 ( 8.930 22.968 -4.006) 24.967 2.110 ( 4.811 4.848 3.619) 7.729 2.231 ( 4.985 2.545 -0.668) 5.636 2.291 ( 2.144 1.973 1.980) 3.523 2.391 ( 10.130 2.395 -2.545) 10.716 2.604 ( 7.196 8.169 1.337) 10.968 2.693 ( 7.161 7.992 -0.810) 10.762 3.014 ( 16.402 2.347 -0.389) 16.573 3.120 ( 17.194 -3.878 6.374) 18.743 4.099 ( 1.834 -1.098 4.400) 4.892 4.220 ( -1.941 -1.137 -1.725) 2.834 4.391 ( 0.386 0.647 -3.829) 3.902 4.611 ( 0.696 -0.471 -1.506) 1.725 4.738 ( 6.896 -5.377 0.468) 8.757 4.977 ( 1.544 -5.989 -1.491) 6.362 5.182 ( 1.189 3.407 1.842) 4.052 5.380 ( -0.450 -4.902 -0.282) 4.931 5.497 ( 3.364 1.322 0.403) 3.637 5.681 ( 5.137 6.515 0.645) 8.322 5.898 ( 2.480 21.864 0.091) 22.005 6.031 ( 5.227 22.463 1.434) 23.107 6.629 ( 18.965 4.860 0.093) 19.578 7.715 ( -5.705 2.612 2.384) 6.712 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 7.702 6.205 -4.004) 10.670 1.905 ( 5.293 10.982 -2.519) 12.448 2.131 ( -0.903 -2.155 3.358) 4.091 2.179 ( -2.089 -4.893 2.424) 5.847 2.525 ( -1.947 11.265 -1.829) 11.577 2.635 ( 0.935 21.724 -0.619) 21.753 2.920 ( 3.856 9.011 -1.291) 9.886 2.949 ( 1.759 7.738 -1.880) 8.155 3.271 ( 3.843 2.564 1.304) 4.800 3.342 ( 10.066 -2.477 3.976) 11.103 4.101 ( 0.592 -0.988 4.815) 4.950 4.178 ( -0.830 -0.158 -0.261) 0.884 4.442 ( 0.761 3.024 -3.118) 4.410 4.619 ( 0.357 -0.297 -1.796) 1.855 4.759 ( 3.089 -1.673 1.050) 3.667 4.913 ( 1.712 -3.670 -3.064) 5.079 5.232 ( -0.463 -1.783 1.724) 2.523 5.264 ( -1.198 -1.818 0.653) 2.273 5.665 ( 1.807 9.062 -0.362) 9.248 5.907 ( 1.641 7.618 0.330) 7.799 6.417 ( 1.888 23.227 -4.421) 23.720 6.640 ( 1.816 28.190 2.435) 28.353 7.085 ( 10.769 10.052 4.062) 15.282 7.656 ( -4.290 1.760 -1.551) 4.889 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 3.220 5.557 -0.812) 6.474 1.928 ( -1.283 -3.622 -0.849) 3.935 2.035 ( -0.064 -4.028 1.600) 4.334 2.093 ( -1.495 -2.111 0.144) 2.591 2.854 ( -2.152 19.894 -1.672) 20.080 3.027 ( -1.148 10.541 -1.508) 10.710 3.064 ( -3.147 8.292 -1.519) 8.998 3.108 ( -1.785 9.513 -1.871) 9.858 3.265 ( -8.772 3.911 2.627) 9.957 3.371 ( -4.566 -0.285 2.130) 5.046 4.097 ( -0.935 0.955 5.339) 5.504 4.173 ( 0.584 -0.487 1.775) 1.931 4.523 ( -0.374 4.093 -3.152) 5.180 4.601 ( -1.198 -0.551 -3.047) 3.320 4.798 ( -0.344 2.017 1.912) 2.800 4.892 ( 0.665 -0.907 -2.612) 2.844 5.167 ( 1.825 -2.906 0.316) 3.446 5.218 ( -2.450 -0.829 1.478) 2.979 5.875 ( -1.163 9.865 -0.087) 9.933 6.004 ( -4.748 4.943 -1.022) 6.930 6.839 ( -2.165 19.396 -5.636) 20.314 7.022 ( -13.763 17.556 -2.265) 22.423 7.342 ( -2.562 7.501 10.390) 13.068 7.675 ( 2.663 1.542 -2.902) 4.230 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -0.000 -2.570 -1.241) 2.854 1.553 ( -0.000 -2.676 -3.743) 4.601 2.023 ( -0.000 -1.412 0.337) 1.452 2.246 ( 0.000 -0.707 2.398) 2.499 2.346 ( -0.000 -2.412 0.233) 2.424 2.592 ( -0.000 -3.179 0.392) 3.203 2.637 ( -0.000 -2.573 -0.015) 2.573 2.664 ( -0.000 -4.432 -0.178) 4.436 3.215 ( -0.000 -7.580 2.940) 8.130 3.308 ( -0.000 -5.251 -2.691) 5.901 4.106 ( -0.000 -1.411 0.387) 1.463 4.253 ( -0.000 0.164 -0.147) 0.220 4.436 ( 0.000 -1.537 1.162) 1.927 4.628 ( -0.000 1.080 -1.178) 1.598 4.972 ( -0.000 -4.826 0.372) 4.840 5.074 ( 0.000 -0.152 0.203) 0.254 5.305 ( -0.000 -6.366 -2.406) 6.805 5.448 ( -0.000 -0.561 0.100) 0.570 5.511 ( 0.000 0.175 3.448) 3.452 5.557 ( -0.000 -0.416 0.243) 0.482 5.669 ( -0.000 0.171 -0.259) 0.311 5.742 ( 0.000 0.951 -0.296) 0.996 6.861 ( -0.000 -6.538 -1.594) 6.730 7.563 ( 0.000 0.865 1.887) 2.076 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 19.876 -7.005 -4.557) 21.561 1.498 ( 7.256 -5.630 -8.601) 12.583 2.032 ( 1.250 -5.489 3.162) 6.457 2.203 ( -3.207 -4.842 1.940) 6.123 2.264 ( 10.018 -2.409 1.379) 10.396 2.426 ( 0.569 -7.757 0.425) 7.789 2.599 ( 9.647 -11.183 -1.156) 14.814 2.680 ( 8.919 -8.168 1.948) 12.249 2.961 ( 0.425 -15.941 5.404) 16.838 3.084 ( -0.316 -17.117 -4.455) 17.690 4.036 ( -1.971 -2.204 1.071) 3.145 4.246 ( -2.032 1.721 -0.007) 2.663 4.412 ( 1.422 -1.303 1.614) 2.515 4.647 ( -0.856 0.508 -1.138) 1.512 4.749 ( -4.837 -5.404 -1.650) 7.438 5.018 ( -6.681 -3.998 -1.560) 7.941 5.129 ( 3.501 -0.302 2.169) 4.130 5.386 ( -4.940 0.134 -0.267) 4.949 5.488 ( 2.767 -2.998 0.353) 4.095 5.660 ( 5.769 -5.330 1.243) 7.952 5.879 ( 23.921 -5.611 1.662) 24.627 5.998 ( 19.511 -4.076 1.427) 19.984 6.672 ( 4.909 -16.995 -4.747) 18.315 7.620 ( 4.401 -0.229 6.380) 7.754 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 6.491 -6.491 -10.961) 14.297 1.670 ( 12.175 -12.175 -6.652) 18.459 2.020 ( 3.043 -3.043 5.710) 7.150 2.100 ( 3.269 -3.269 2.347) 5.185 2.200 ( 15.878 -15.878 0.343) 22.457 2.599 ( 12.656 -12.656 -0.259) 17.900 2.611 ( 9.914 -9.914 3.381) 14.422 2.674 ( 8.462 -8.462 1.152) 12.022 2.703 ( 10.831 -10.831 -3.860) 15.797 2.780 ( 7.724 -7.724 3.154) 11.369 3.991 ( -0.306 0.306 1.040) 1.126 4.246 ( -2.440 2.440 0.043) 3.451 4.428 ( 1.931 -1.931 0.950) 2.891 4.585 ( 1.140 -1.140 0.630) 1.731 4.700 ( -1.926 1.926 -4.040) 4.873 4.901 ( -0.323 0.323 0.656) 0.799 5.197 ( 1.057 -1.057 -0.123) 1.500 5.300 ( -1.810 1.810 0.911) 2.717 5.494 ( 6.037 -6.037 -0.885) 8.583 5.661 ( 6.652 -6.652 2.092) 9.637 6.098 ( 15.285 -15.285 4.064) 21.994 6.213 ( 15.746 -15.746 5.902) 23.037 6.469 ( 13.427 -13.427 -11.305) 22.099 7.675 ( 4.620 -4.620 9.076) 11.183 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -3.026 23.108 1.408) 23.348 1.575 ( -1.939 3.743 3.239) 5.316 2.133 ( -4.429 2.511 -1.249) 5.243 2.222 ( 2.032 -1.507 -0.959) 2.706 2.304 ( -1.563 4.344 -0.408) 4.634 2.506 ( -1.673 -3.031 -0.689) 3.530 2.763 ( -4.585 8.422 1.157) 9.659 2.790 ( -2.620 9.172 -1.113) 9.604 3.220 ( -7.841 0.444 -2.907) 8.374 3.308 ( -5.340 0.002 2.808) 6.033 4.077 ( -1.283 -2.472 -0.419) 2.816 4.229 ( 0.227 -2.195 0.140) 2.212 4.440 ( -1.123 0.869 -0.906) 1.685 4.628 ( 0.820 0.140 1.005) 1.305 4.851 ( -3.310 -7.629 0.014) 8.317 5.096 ( -3.203 -6.876 3.399) 8.312 5.132 ( 0.369 0.823 -3.387) 3.505 5.380 ( 0.319 -5.985 0.247) 5.999 5.525 ( -0.828 4.256 -0.347) 4.349 5.744 ( -2.671 7.767 -0.732) 8.246 5.969 ( -3.139 25.968 1.130) 26.181 6.035 ( 0.142 24.755 -2.086) 24.843 6.915 ( -6.682 5.087 1.781) 8.584 7.599 ( 1.308 3.283 -1.627) 3.890 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -6.052 5.984 7.854) 11.581 1.852 ( -7.710 11.255 4.916) 14.502 2.040 ( -0.110 3.038 -5.127) 5.960 2.140 ( -1.192 -2.908 -2.169) 3.819 2.477 ( -6.942 12.517 -2.017) 14.455 2.653 ( -0.090 19.931 0.991) 19.956 2.807 ( -9.302 10.590 0.465) 14.103 2.852 ( -9.543 7.710 -2.885) 12.603 2.982 ( -13.440 2.370 -2.323) 13.844 3.084 ( -17.121 0.513 2.997) 17.389 4.004 ( -1.461 -0.887 -0.722) 1.855 4.205 ( 1.612 -1.899 0.140) 2.495 4.461 ( -1.447 3.428 -0.703) 3.786 4.626 ( -1.768 -0.955 -0.295) 2.031 4.697 ( -1.877 -0.194 2.444) 3.088 4.925 ( -2.397 -2.688 0.803) 3.690 5.194 ( 0.641 2.465 -1.435) 2.923 5.278 ( 0.847 -5.097 -0.057) 5.168 5.608 ( -4.742 8.216 0.582) 9.504 5.796 ( -6.511 7.244 -1.776) 9.900 6.376 ( -12.350 23.406 -3.609) 26.709 6.427 ( -6.791 23.793 -2.808) 24.902 6.793 ( -16.579 6.673 6.843) 19.137 7.713 ( 0.762 4.050 -4.047) 5.776 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.000 10.000 3.513) 10.599 1.229 ( 0.000 12.291 9.703) 15.659 1.998 ( 0.000 2.926 -1.251) 3.183 2.262 ( 0.000 5.645 0.176) 5.648 2.292 ( 0.000 11.224 1.156) 11.283 2.359 ( 0.000 9.673 -2.345) 9.953 2.541 ( 0.000 7.747 -0.375) 7.756 2.578 ( 0.000 4.824 -0.529) 4.853 2.990 ( 0.000 16.729 1.133) 16.767 3.165 ( 0.000 16.999 -8.382) 18.953 4.112 ( -0.000 2.001 -3.345) 3.898 4.235 ( 0.000 -1.953 2.383) 3.081 4.386 ( 0.000 0.106 3.495) 3.497 4.617 ( 0.000 0.185 1.411) 1.423 4.822 ( 0.000 9.799 -0.709) 9.824 5.081 ( -0.000 -0.005 -0.425) 0.425 5.119 ( 0.000 4.608 1.002) 4.716 5.433 ( 0.000 1.194 -0.110) 1.199 5.562 ( -0.000 0.454 -0.989) 1.088 5.591 ( -0.000 2.494 -3.506) 4.302 5.654 ( 0.000 0.188 1.006) 1.023 5.710 ( 0.000 4.280 0.364) 4.295 6.579 ( 0.000 18.368 0.308) 18.371 7.685 ( -0.000 -5.696 -3.096) 6.483 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 10.525 8.028 3.135) 13.603 1.491 ( 16.761 5.587 2.941) 17.911 2.178 ( 6.685 1.959 -2.492) 7.399 2.277 ( -3.978 -2.645 -3.713) 6.051 2.289 ( 3.371 0.772 1.595) 3.809 2.470 ( -2.485 0.161 3.540) 4.328 2.739 ( 8.518 4.705 0.524) 9.745 2.790 ( 8.032 2.128 1.083) 8.380 3.226 ( 1.805 4.358 0.109) 4.718 3.401 ( -2.951 9.211 -7.558) 12.275 4.130 ( -1.561 0.863 -3.402) 3.842 4.189 ( -1.007 -1.150 3.149) 3.500 4.404 ( 0.987 0.445 2.147) 2.404 4.623 ( -0.104 0.560 0.910) 1.073 4.859 ( -8.086 3.899 -0.712) 9.005 5.017 ( -6.312 2.129 2.869) 7.253 5.196 ( 1.521 -0.084 -1.910) 2.443 5.374 ( -6.024 0.046 0.266) 6.030 5.531 ( 3.381 0.240 -0.231) 3.397 5.757 ( 7.265 1.541 -0.382) 7.436 5.938 ( 23.093 2.371 1.341) 23.254 6.072 ( 27.357 -1.496 -1.158) 27.423 6.923 ( 5.971 10.019 -1.836) 11.807 7.606 ( 2.583 -4.665 0.628) 5.369 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 5.330 3.872 0.171) 6.590 1.955 ( 9.282 0.058 1.950) 9.485 2.085 ( -0.677 -5.097 -3.218) 6.066 2.135 ( -5.315 -1.092 -1.408) 5.605 2.473 ( 12.126 -2.858 4.022) 13.091 2.655 ( 21.850 1.009 -0.023) 21.873 2.922 ( 7.545 -4.477 2.185) 9.041 2.936 ( 8.728 -2.391 1.188) 9.127 3.210 ( 2.206 -9.781 -0.344) 10.032 3.398 ( -2.207 -4.773 -4.306) 6.796 4.090 ( -0.394 -1.590 -4.529) 4.817 4.178 ( -0.216 0.761 0.642) 1.019 4.444 ( 3.363 -0.416 1.822) 3.848 4.617 ( -0.891 -0.850 2.748) 3.012 4.783 ( -1.369 -0.439 -2.203) 2.631 4.934 ( -3.682 -0.123 3.098) 4.814 5.207 ( 1.753 -2.002 -1.841) 3.236 5.259 ( -5.884 1.092 -0.033) 5.985 5.671 ( 9.960 -1.120 0.161) 10.024 5.878 ( 7.289 -4.340 0.691) 8.512 6.425 ( 22.222 -1.772 4.049) 22.657 6.554 ( 27.998 -9.558 0.698) 29.592 7.171 ( 9.413 -2.057 -8.192) 12.647 7.615 ( 4.098 -0.638 4.063) 5.805 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 3.236 -3.236 -4.033) 6.100 1.910 ( -0.637 0.637 1.691) 1.916 2.056 ( -1.789 1.789 0.399) 2.561 2.071 ( 1.248 -1.248 0.210) 1.777 2.764 ( 12.003 -12.003 1.083) 17.009 2.864 ( 10.359 -10.359 4.668) 15.376 2.992 ( 7.724 -7.724 -0.876) 10.958 3.007 ( 7.174 -7.174 2.131) 10.367 3.112 ( 7.982 -7.982 -3.639) 11.861 3.176 ( 8.550 -8.550 -0.194) 12.093 4.072 ( 1.308 -1.308 -5.480) 5.784 4.187 ( -0.695 0.695 -0.814) 1.275 4.498 ( 2.532 -2.532 1.906) 4.057 4.573 ( 0.863 -0.863 3.508) 3.714 4.780 ( 1.245 -1.245 -2.672) 3.199 4.886 ( 0.520 -0.520 2.291) 2.406 5.199 ( -2.171 2.171 -0.664) 3.142 5.208 ( -0.597 0.597 -0.158) 0.859 5.796 ( 7.137 -7.137 -1.289) 10.175 5.882 ( 6.549 -6.549 2.506) 9.595 6.668 ( 16.562 -16.562 3.634) 23.702 6.712 ( 15.431 -15.431 5.614) 22.533 7.226 ( 8.511 -8.511 -13.663) 18.208 7.678 ( 2.772 -2.772 5.712) 6.928 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -11.929 7.018 12.583) 18.706 1.150 ( -10.900 24.097 5.901) 27.098 1.860 ( -27.023 8.076 2.785) 28.341 2.071 ( -6.503 8.244 -3.287) 11.003 2.164 ( -6.413 1.865 -1.236) 6.793 2.227 ( -5.618 7.388 -0.494) 9.294 2.436 ( -11.510 7.665 -1.252) 13.886 2.532 ( -10.318 8.128 -2.285) 13.332 2.626 ( -19.936 2.858 0.435) 20.145 2.837 ( -8.874 -2.113 -5.203) 10.502 4.076 ( 0.094 -1.142 -4.030) 4.190 4.267 ( 2.840 -1.713 2.295) 4.034 4.397 ( 0.814 -0.191 3.267) 3.372 4.580 ( -2.834 -1.195 1.099) 3.266 4.661 ( 0.810 -2.526 2.530) 3.665 4.963 ( 0.199 -4.691 -0.005) 4.695 5.162 ( -0.533 3.778 -1.560) 4.122 5.378 ( -3.230 -3.701 -0.626) 4.952 5.402 ( -3.608 0.216 0.379) 3.634 5.573 ( -5.576 4.950 -0.810) 7.500 5.824 ( -5.010 18.852 -2.540) 19.671 5.905 ( -6.318 17.163 -0.054) 18.289 6.210 ( -22.160 3.699 0.732) 22.478 7.799 ( 1.942 2.344 -8.248) 8.792 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 18.830 -0.000) 18.830 0.391 ( 0.000 19.625 -0.000) 19.625 0.932 ( 0.000 45.106 -0.000) 45.106 1.898 ( 0.000 2.345 -0.000) 2.345 2.020 ( 0.000 4.543 -0.000) 4.543 2.063 ( 0.000 15.945 -0.000) 15.945 2.142 ( 0.000 9.279 -0.000) 9.279 2.150 ( 0.000 8.268 -0.000) 8.268 2.441 ( 0.000 5.123 -0.000) 5.123 2.843 ( 0.000 2.958 -0.000) 2.958 4.094 ( 0.000 2.480 -0.000) 2.480 4.304 ( -0.000 -2.699 0.000) 2.699 4.368 ( -0.000 -3.253 0.000) 3.253 4.555 ( 0.000 0.702 -0.000) 0.702 4.641 ( 0.000 0.161 -0.000) 0.161 5.074 ( -0.000 -2.052 0.000) 2.052 5.088 ( -0.000 -0.039 0.000) 0.039 5.333 ( 0.000 10.538 -0.000) 10.538 5.388 ( 0.000 0.739 -0.000) 0.739 5.445 ( 0.000 5.387 -0.000) 5.387 5.568 ( 0.000 0.206 -0.000) 0.206 5.621 ( 0.000 0.271 -0.000) 0.271 5.784 ( 0.000 15.662 -0.000) 15.662 8.024 ( -0.000 -4.932 0.000) 4.932 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 8.223 16.018 -0.000) 18.005 1.085 ( 26.171 12.089 0.000) 28.829 1.824 ( 10.014 30.355 -0.000) 31.964 2.117 ( 12.942 3.035 0.000) 13.293 2.169 ( 2.311 5.795 -0.000) 6.238 2.238 ( 1.223 5.822 -0.000) 5.949 2.443 ( 5.768 14.419 -0.000) 15.530 2.589 ( 5.826 3.315 0.000) 6.703 2.610 ( 6.985 20.812 -0.000) 21.953 2.905 ( -5.504 10.596 -0.000) 11.940 4.175 ( 1.731 3.008 -0.000) 3.471 4.241 ( -0.859 -1.079 0.000) 1.379 4.275 ( -1.947 -3.204 0.000) 3.749 4.568 ( -0.391 1.069 -0.000) 1.138 4.645 ( -2.805 3.456 -0.000) 4.451 4.962 ( -4.710 -0.992 -0.000) 4.813 5.180 ( 3.626 0.583 0.000) 3.672 5.388 ( -2.806 -0.552 -0.000) 2.860 5.396 ( -0.843 7.186 -0.000) 7.235 5.582 ( 5.224 5.500 -0.000) 7.585 5.855 ( 18.234 2.688 0.000) 18.431 5.903 ( 17.862 8.225 0.000) 19.665 6.210 ( 4.138 22.453 -0.000) 22.832 7.895 ( -0.013 -7.094 0.000) 7.094 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 8.841 11.818 -0.000) 14.759 1.726 ( 13.536 9.193 0.000) 16.362 2.195 ( 1.462 -0.588 0.000) 1.575 2.210 ( -4.278 0.932 -0.000) 4.378 2.500 ( 14.354 6.666 0.000) 15.826 2.591 ( 20.605 2.538 0.000) 20.761 2.802 ( 9.054 4.328 0.000) 10.035 2.817 ( 7.058 9.053 -0.000) 11.479 3.089 ( -4.547 17.747 -0.000) 18.320 3.105 ( 6.012 14.288 -0.000) 15.501 4.193 ( -1.197 -1.393 0.000) 1.837 4.198 ( 1.394 -1.250 0.000) 1.873 4.319 ( 1.910 4.967 -0.000) 5.322 4.578 ( -0.176 0.307 -0.000) 0.354 4.689 ( -0.460 4.554 -0.000) 4.578 4.868 ( -3.143 -0.338 -0.000) 3.161 5.272 ( 3.212 1.634 0.000) 3.603 5.274 ( -4.974 -2.276 -0.000) 5.470 5.592 ( 6.940 4.974 0.000) 8.539 5.836 ( 7.691 5.701 0.000) 9.574 6.311 ( 19.076 3.428 0.000) 19.382 6.534 ( 23.918 11.913 0.000) 26.721 6.810 ( 12.217 20.517 -0.000) 23.879 7.762 ( -0.123 -6.687 0.000) 6.688 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 6.924 7.594 -0.000) 10.276 1.907 ( -2.186 1.483 -0.000) 2.641 2.089 ( -5.041 -1.891 -0.000) 5.384 2.150 ( -2.132 -2.930 0.000) 3.624 2.876 ( 19.212 -1.534 0.000) 19.273 3.001 ( 12.180 2.324 0.000) 12.399 3.051 ( 6.852 3.099 0.000) 7.521 3.058 ( 7.691 2.137 0.000) 7.983 3.343 ( -0.592 10.309 -0.000) 10.326 3.377 ( 5.094 2.052 0.000) 5.492 4.178 ( 0.633 0.198 0.000) 0.664 4.210 ( 1.054 -0.528 0.000) 1.179 4.450 ( 3.048 2.662 0.000) 4.047 4.567 ( -0.551 -0.644 0.000) 0.847 4.797 ( 2.716 3.046 -0.000) 4.081 4.832 ( -0.989 0.835 -0.000) 1.294 5.145 ( -3.727 -0.298 -0.000) 3.738 5.309 ( 0.087 -2.552 0.000) 2.554 5.839 ( 8.716 3.613 0.000) 9.435 6.045 ( 5.347 0.549 0.000) 5.375 6.729 ( 15.737 5.056 0.000) 16.530 7.174 ( 21.718 1.209 0.000) 21.751 7.395 ( 12.224 10.751 0.000) 16.279 7.600 ( -4.659 -3.602 -0.000) 5.889 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -3.055 -1.674 -0.000) 3.484 1.852 ( 1.674 3.055 -0.000) 3.484 2.037 ( -2.044 -0.992 0.000) 2.272 2.037 ( 0.992 2.044 0.000) 2.272 3.081 ( 2.533 -4.360 0.000) 5.042 3.081 ( 4.360 -2.533 0.000) 5.042 3.196 ( 2.314 -4.142 0.000) 4.744 3.196 ( 4.142 -2.314 0.000) 4.744 3.429 ( 3.635 -3.647 0.000) 5.149 3.429 ( 3.647 -3.635 0.000) 5.149 4.204 ( 0.039 -0.744 0.000) 0.745 4.204 ( 0.744 -0.039 0.000) 0.745 4.531 ( -0.682 -1.650 0.000) 1.786 4.531 ( 1.650 0.682 0.000) 1.786 4.847 ( -0.155 -0.074 0.000) 0.171 4.847 ( 0.074 0.155 0.000) 0.171 5.189 ( -3.619 -3.686 0.000) 5.166 5.189 ( 3.686 3.619 0.000) 5.166 6.037 ( -0.068 -5.986 0.000) 5.986 6.037 ( 5.986 0.068 0.000) 5.986 7.136 ( -1.588 -16.972 0.000) 17.046 7.136 ( 16.972 1.588 0.000) 17.046 7.618 ( 0.602 -0.721 0.000) 0.940 7.618 ( 0.721 -0.602 0.000) 0.940 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 -12.950 -11.159) 17.094 0.739 ( -0.000 -12.112 -20.049) 23.424 1.063 ( -0.000 -37.005 -12.615) 39.096 1.853 ( 0.000 -3.462 3.317) 4.795 1.991 ( -0.000 -13.571 6.685) 15.128 2.010 ( -0.000 -4.781 1.332) 4.963 2.111 ( -0.000 -13.105 2.208) 13.289 2.176 ( -0.000 -7.090 -2.202) 7.424 2.270 ( -0.000 -14.773 2.336) 14.956 2.760 ( 0.000 -1.707 6.249) 6.478 4.176 ( 0.000 7.081 2.956) 7.673 4.360 ( -0.000 3.576 -4.602) 5.828 4.425 ( 0.000 1.365 0.116) 1.370 4.539 ( -0.000 -1.906 1.062) 2.182 4.890 ( -0.000 20.690 -13.364) 24.631 5.048 ( 0.000 0.984 2.208) 2.417 5.080 ( 0.000 0.019 0.648) 0.649 5.329 ( -0.000 -7.122 -0.152) 7.124 5.388 ( -0.000 -0.708 0.041) 0.709 5.439 ( -0.000 -5.030 0.502) 5.055 5.539 ( 0.000 -0.429 1.810) 1.860 5.649 ( -0.000 -0.072 -1.725) 1.726 5.780 ( -0.000 -15.917 -0.101) 15.917 7.647 ( 0.000 -17.007 22.424) 28.144 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 9.910 7.727 -7.025) 14.397 1.761 ( 8.800 12.949 -3.066) 15.954 2.145 ( -0.405 1.779 4.011) 4.406 2.189 ( 0.904 -3.322 1.911) 3.937 2.498 ( 7.243 13.320 0.243) 15.164 2.620 ( 1.010 20.217 -1.928) 20.333 2.798 ( 7.326 10.246 -0.340) 12.600 2.853 ( 7.811 7.670 -1.931) 11.116 3.045 ( 17.344 -2.968 3.209) 17.886 3.080 ( 14.411 4.411 1.728) 15.170 4.080 ( 1.185 -0.577 5.615) 5.767 4.202 ( -1.399 -0.669 -0.008) 1.551 4.417 ( 1.469 2.124 -4.749) 5.405 4.605 ( 1.107 -0.061 -1.648) 1.987 4.679 ( 4.036 -0.340 0.410) 4.071 4.887 ( 0.537 -2.998 -1.694) 3.485 5.242 ( 0.273 1.981 2.158) 2.942 5.279 ( -1.105 -4.129 -0.007) 4.274 5.597 ( 4.974 7.377 -0.386) 8.905 5.826 ( 5.895 7.570 0.928) 9.639 6.361 ( 3.979 22.131 -3.746) 22.796 6.494 ( 11.654 23.132 3.272) 26.108 6.768 ( 20.355 9.624 2.618) 22.667 7.760 ( -4.980 1.144 0.598) 5.145 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 6.473 6.607 -3.549) 9.907 1.923 ( 1.489 -2.658 -1.260) 3.297 2.065 ( -2.556 -4.321 1.946) 5.385 2.131 ( -2.025 -2.167 1.569) 3.355 2.883 ( -0.652 19.103 -0.669) 19.126 3.005 ( 2.421 12.526 -1.056) 12.802 3.079 ( 2.264 6.879 -1.559) 7.408 3.103 ( 2.196 8.791 -2.634) 9.437 3.312 ( 9.753 0.368 2.250) 10.016 3.332 ( 2.985 3.158 2.997) 5.279 4.098 ( 0.713 0.658 5.142) 5.233 4.174 ( -0.671 -0.429 2.178) 2.319 4.516 ( 1.261 3.939 -4.292) 5.961 4.612 ( -0.011 -0.342 -2.415) 2.439 4.778 ( 2.625 2.879 1.306) 4.109 4.866 ( 1.343 -1.302 -2.786) 3.356 5.145 ( -0.346 -3.758 -0.105) 3.775 5.276 ( -2.340 -0.103 2.726) 3.594 5.851 ( 3.435 9.004 -0.924) 9.681 6.042 ( 1.151 5.472 0.358) 5.603 6.810 ( 4.237 16.192 -6.995) 18.140 7.140 ( 3.997 21.483 3.430) 22.119 7.298 ( 8.216 10.279 6.693) 14.763 7.649 ( -2.663 -2.843 -2.947) 4.884 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.605 -0.605 -1.703) 1.906 1.879 ( -0.025 0.025 -2.083) 2.083 1.990 ( -0.065 0.065 2.912) 2.913 2.044 ( 1.675 -1.675 0.359) 2.397 3.089 ( -4.214 4.214 -2.188) 6.348 3.126 ( -2.208 2.208 -2.893) 4.257 3.223 ( -3.722 3.723 -0.376) 5.278 3.230 ( -3.758 3.758 -3.027) 6.117 3.361 ( -4.119 4.119 5.003) 7.679 3.403 ( -2.409 2.409 1.892) 3.897 4.120 ( -1.082 1.082 5.061) 5.288 4.158 ( 0.839 -0.839 3.257) 3.466 4.583 ( -1.357 1.357 -3.849) 4.301 4.598 ( -0.333 0.333 -3.470) 3.502 4.831 ( -1.228 1.228 0.566) 1.827 4.881 ( 0.952 -0.952 -1.938) 2.359 5.157 ( -0.188 0.188 2.008) 2.026 5.183 ( 0.718 -0.718 0.809) 1.298 6.027 ( -3.885 3.885 0.183) 5.497 6.065 ( -2.099 2.099 -1.557) 3.351 7.184 ( -7.086 7.086 -4.243) 10.883 7.190 ( -7.630 7.630 -4.452) 11.672 7.473 ( -5.096 5.096 8.427) 11.089 7.661 ( 3.294 -3.294 0.266) 4.665 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.000 -6.996 -3.904) 8.012 1.459 ( -0.000 -6.397 -10.132) 11.982 1.970 ( -0.000 -3.736 1.041) 3.879 2.204 ( 0.000 -4.203 5.301) 6.765 2.255 ( -0.000 -6.575 0.990) 6.649 2.432 ( -0.000 -15.432 -4.304) 16.021 2.519 ( -0.000 -8.228 4.315) 9.291 2.540 ( -0.000 -6.975 -0.395) 6.986 2.957 ( -0.000 -16.368 6.121) 17.476 3.089 ( -0.000 -16.891 -4.612) 17.509 4.060 ( -0.000 -2.559 1.185) 2.820 4.269 ( 0.000 1.748 0.080) 1.750 4.401 ( 0.000 -1.550 1.985) 2.518 4.656 ( -0.000 1.505 -1.528) 2.145 4.823 ( -0.000 -8.331 -1.086) 8.402 5.069 ( 0.000 -0.292 0.561) 0.632 5.147 ( -0.000 -7.501 -1.385) 7.628 5.429 ( -0.000 -1.238 0.218) 1.257 5.500 ( 0.000 -1.673 3.994) 4.330 5.542 ( 0.000 -0.980 0.681) 1.193 5.674 ( -0.000 0.291 -0.690) 0.749 5.714 ( -0.000 -4.859 0.033) 4.859 6.620 ( -0.000 -17.113 -3.934) 17.559 7.572 ( 0.000 -1.017 7.222) 7.293 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 20.196 -7.940 -7.479) 22.954 1.366 ( 7.291 -7.690 -12.474) 16.367 1.898 ( 3.777 -11.968 0.562) 12.562 2.010 ( 3.180 -16.425 1.242) 16.777 2.113 ( 0.371 -9.325 2.996) 9.802 2.235 ( 16.173 -7.119 -1.129) 17.706 2.396 ( 8.277 -10.037 1.995) 13.162 2.496 ( 8.634 -9.808 1.688) 13.175 2.672 ( 0.139 -21.927 -3.916) 22.274 2.695 ( 1.679 -9.570 7.112) 12.041 4.013 ( -1.568 0.163 1.878) 2.452 4.296 ( -2.334 3.109 0.697) 3.949 4.394 ( 1.193 -0.568 1.669) 2.129 4.598 ( -2.090 -3.799 -0.225) 4.342 4.753 ( -2.480 5.948 -4.426) 7.817 4.956 ( -5.457 -2.124 0.678) 5.895 5.131 ( 5.041 0.669 0.562) 5.117 5.367 ( -4.801 -4.108 0.273) 6.325 5.412 ( 1.635 -2.874 -0.529) 3.349 5.547 ( 4.164 -5.714 1.587) 7.246 5.762 ( 17.774 -5.731 2.636) 18.860 5.887 ( 14.705 -6.688 1.625) 16.236 6.283 ( 6.216 -20.958 -6.450) 22.792 7.554 ( 6.371 -7.017 13.577) 16.557 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -2.639 5.754 3.096) 7.046 1.971 ( -3.095 14.563 2.565) 15.107 2.053 ( -2.190 -5.157 -2.557) 6.159 2.133 ( 1.959 -4.600 -1.310) 5.169 2.536 ( -0.902 10.150 -1.223) 10.263 2.650 ( 0.200 21.530 0.531) 21.537 2.939 ( -3.635 8.776 0.264) 9.502 2.971 ( -2.652 8.630 -0.651) 9.051 3.231 ( -8.359 0.711 -2.396) 8.725 3.310 ( -5.300 0.337 2.455) 5.851 4.033 ( -1.011 -1.407 -0.315) 1.761 4.184 ( 0.525 -2.051 0.115) 2.121 4.485 ( -0.796 3.688 -0.451) 3.800 4.635 ( 0.262 0.363 0.468) 0.648 4.751 ( -2.153 -2.083 0.374) 3.019 4.974 ( -1.803 -4.039 0.920) 4.517 5.187 ( -0.006 2.018 -1.033) 2.267 5.258 ( 0.965 -5.589 -0.027) 5.671 5.671 ( -1.604 9.695 0.158) 9.828 5.895 ( -2.916 7.460 -0.711) 8.041 6.502 ( -1.816 26.373 0.648) 26.444 6.567 ( -5.349 26.755 -2.582) 27.406 7.044 ( -7.374 7.438 1.843) 10.635 7.670 ( 2.340 3.125 -0.776) 3.980 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -5.934 5.934 6.162) 10.411 1.919 ( -0.882 0.882 1.042) 1.626 2.083 ( 2.660 -2.660 -1.777) 4.161 2.098 ( -0.572 0.572 -2.493) 2.621 2.800 ( -12.688 12.688 -1.371) 17.996 2.944 ( -8.710 8.710 -1.594) 12.421 2.976 ( -7.221 7.221 -0.549) 10.226 3.021 ( -7.485 7.485 2.349) 10.843 3.096 ( -6.902 6.902 -4.362) 10.691 3.137 ( -9.312 9.312 3.808) 13.709 4.006 ( -0.923 0.923 -0.388) 1.361 4.172 ( 1.473 -1.473 0.141) 2.088 4.533 ( -3.207 3.207 -0.126) 4.537 4.622 ( -0.596 0.596 -0.785) 1.152 4.722 ( -2.088 2.088 2.046) 3.592 4.903 ( -0.313 0.313 1.252) 1.328 5.188 ( 3.035 -3.035 0.269) 4.301 5.228 ( -0.128 0.128 -2.262) 2.269 5.770 ( -7.226 7.226 1.134) 10.281 5.933 ( -6.302 6.302 -1.976) 9.128 6.777 ( -17.366 17.366 -5.347) 25.134 6.867 ( -15.531 15.531 -7.989) 23.372 6.927 ( -9.562 9.562 12.430) 18.368 7.750 ( 0.768 -0.768 -0.965) 1.453 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 5.090 1.548) 5.320 1.447 ( 0.000 9.451 5.050) 10.715 2.036 ( -0.000 0.736 -0.721) 1.030 2.317 ( -0.000 -2.835 -3.444) 4.461 2.340 ( 0.000 1.935 0.568) 2.017 2.522 ( 0.000 2.827 3.803) 4.738 2.646 ( 0.000 2.665 -0.631) 2.738 2.672 ( 0.000 3.836 0.818) 3.922 3.207 ( 0.000 4.546 0.612) 4.587 3.434 ( -0.000 8.506 -9.602) 12.828 4.147 ( -0.000 1.178 -2.080) 2.390 4.204 ( 0.000 -1.296 4.069) 4.270 4.396 ( 0.000 0.426 1.961) 2.007 4.624 ( 0.000 0.511 0.623) 0.806 4.987 ( 0.000 4.877 -0.769) 4.938 5.079 ( -0.000 -0.244 -0.179) 0.302 5.225 ( 0.000 5.331 3.292) 6.265 5.449 ( 0.000 0.380 -0.029) 0.381 5.565 ( -0.000 -0.147 -0.450) 0.474 5.609 ( -0.000 -1.308 -4.248) 4.445 5.660 ( 0.000 0.411 0.482) 0.633 5.725 ( 0.000 -1.256 1.301) 1.808 6.862 ( 0.000 9.484 -1.151) 9.553 7.577 ( -0.000 -4.696 0.306) 4.706 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 24.136 -0.220 -0.232) 24.138 1.609 ( 2.348 4.799 0.023) 5.343 2.139 ( 1.881 -6.162 -1.806) 6.691 2.239 ( 0.744 -0.573 -2.372) 2.551 2.270 ( 3.644 -2.786 2.566) 5.256 2.442 ( -2.342 -2.709 4.623) 5.848 2.757 ( 8.416 -3.084 1.107) 9.032 2.774 ( 7.261 -3.573 0.392) 8.102 3.172 ( 1.492 -9.827 0.810) 9.972 3.447 ( -2.290 -4.859 -7.687) 9.378 4.110 ( -1.332 -2.706 -2.194) 3.730 4.188 ( -0.794 0.847 3.434) 3.625 4.400 ( 1.162 -0.736 0.530) 1.474 4.630 ( -0.420 -0.064 2.172) 2.213 4.872 ( -7.274 -2.141 -1.807) 7.795 5.043 ( -6.177 0.120 3.204) 6.959 5.168 ( 0.126 -2.629 -2.013) 3.314 5.383 ( -6.019 0.697 -0.066) 6.060 5.517 ( 4.779 -1.348 0.276) 4.973 5.730 ( 7.369 -3.634 0.464) 8.230 5.979 ( 26.723 -4.944 0.149) 27.176 5.993 ( 21.349 -0.147 1.450) 21.399 7.002 ( 6.695 -2.270 -5.425) 8.911 7.534 ( 3.509 -3.231 3.922) 6.175 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 4.951 -1.275 -5.174) 7.274 1.937 ( 3.845 -1.410 3.865) 5.631 1.965 ( 8.209 -6.169 -5.050) 11.443 2.103 ( -2.890 -2.452 1.174) 3.967 2.406 ( 14.190 -4.750 4.044) 15.500 2.664 ( 20.029 -1.770 -0.016) 20.108 2.762 ( 7.050 -11.749 3.814) 14.223 2.820 ( 9.608 -9.130 -0.484) 13.263 2.948 ( 5.446 -13.055 0.895) 14.174 3.164 ( -1.966 -17.934 -3.131) 18.311 4.053 ( 0.494 -1.857 -4.550) 4.940 4.198 ( -0.443 1.098 0.963) 1.526 4.432 ( 3.375 -0.741 0.929) 3.578 4.579 ( -1.169 -2.746 3.655) 4.719 4.767 ( -0.571 -0.535 -3.130) 3.226 4.902 ( -2.639 -2.538 2.251) 4.298 5.194 ( 2.003 0.958 -0.916) 2.402 5.278 ( -5.237 0.497 -0.090) 5.261 5.622 ( 9.063 -3.844 -0.620) 9.864 5.754 ( 6.556 -7.569 1.764) 10.168 6.296 ( 20.490 -12.395 2.613) 24.090 6.340 ( 21.201 -10.121 4.126) 23.852 7.031 ( 10.530 -11.207 -12.989) 20.130 7.575 ( 6.979 -4.488 8.486) 11.868 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -9.767 9.767 10.156) 17.144 1.549 ( -13.952 13.952 4.076) 20.148 2.140 ( -2.215 2.215 -4.695) 5.644 2.150 ( -8.432 8.432 -1.816) 12.062 2.196 ( -12.628 12.628 0.509) 17.866 2.543 ( -12.857 12.857 3.680) 18.551 2.596 ( -10.425 10.425 2.104) 14.892 2.707 ( -8.910 8.910 -3.336) 13.035 2.747 ( -9.103 9.103 -3.865) 13.442 2.839 ( -5.661 5.661 -1.060) 8.076 4.064 ( -0.158 0.158 -5.614) 5.619 4.232 ( 1.684 -1.684 0.874) 2.538 4.397 ( -0.456 0.456 4.972) 5.013 4.579 ( -1.078 1.078 0.725) 1.688 4.633 ( -0.291 0.291 1.314) 1.377 4.899 ( 1.789 -1.789 0.413) 2.564 5.214 ( -1.976 1.976 -1.178) 3.032 5.319 ( 2.564 -2.564 -0.722) 3.697 5.479 ( -6.225 6.225 0.459) 8.816 5.697 ( -6.762 6.762 -1.076) 9.623 6.185 ( -15.551 15.551 -3.076) 22.206 6.281 ( -11.962 11.962 5.507) 17.790 6.335 ( -17.397 17.397 -4.646) 25.038 7.821 ( 0.827 -0.827 -4.192) 4.353 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 15.741 -0.000) 15.741 0.768 ( 0.000 18.262 -0.000) 18.262 1.737 ( 0.000 34.856 -0.000) 34.856 1.955 ( 0.000 3.196 -0.000) 3.196 2.135 ( 0.000 6.578 -0.000) 6.578 2.273 ( 0.000 8.724 -0.000) 8.724 2.352 ( 0.000 10.993 -0.000) 10.993 2.536 ( 0.000 3.140 -0.000) 3.140 2.543 ( 0.000 24.517 -0.000) 24.517 2.976 ( 0.000 11.481 -0.000) 11.481 4.158 ( 0.000 3.089 -0.000) 3.089 4.251 ( -0.000 -1.520 0.000) 1.520 4.295 ( -0.000 -3.580 0.000) 3.580 4.575 ( 0.000 1.203 -0.000) 1.203 4.689 ( 0.000 5.099 -0.000) 5.099 5.063 ( 0.000 0.821 -0.000) 0.821 5.087 ( -0.000 -0.042 0.000) 0.042 5.409 ( 0.000 1.240 -0.000) 1.240 5.550 ( 0.000 10.395 -0.000) 10.395 5.556 ( 0.000 5.196 -0.000) 5.196 5.573 ( 0.000 0.247 -0.000) 0.247 5.629 ( 0.000 0.489 -0.000) 0.489 6.170 ( 0.000 21.586 -0.000) 21.586 7.889 ( -0.000 -8.326 0.000) 8.326 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 5.348 14.385 -0.000) 15.347 1.305 ( 24.640 9.907 0.000) 26.557 2.182 ( 14.554 3.127 0.000) 14.886 2.185 ( -1.728 6.606 -0.000) 6.829 2.334 ( -4.232 3.449 -0.000) 5.459 2.347 ( 4.217 9.185 -0.000) 10.107 2.636 ( 6.708 3.605 0.000) 7.616 2.664 ( 8.002 8.279 -0.000) 11.514 3.012 ( 3.289 17.112 -0.000) 17.425 3.207 ( -6.328 17.817 -0.000) 18.907 4.166 ( 1.473 -2.204 0.000) 2.651 4.220 ( -1.305 -2.253 0.000) 2.604 4.304 ( -0.024 5.343 -0.000) 5.343 4.586 ( -0.580 0.581 -0.000) 0.821 4.753 ( -5.590 6.827 -0.000) 8.824 4.960 ( -6.172 0.705 -0.000) 6.212 5.201 ( 4.127 1.222 0.000) 4.304 5.376 ( -4.988 -0.573 -0.000) 5.020 5.502 ( 0.773 3.418 -0.000) 3.504 5.688 ( 6.802 5.086 0.000) 8.493 5.896 ( 19.910 1.283 0.000) 19.952 6.049 ( 23.857 5.531 0.000) 24.489 6.637 ( 5.650 19.587 -0.000) 20.386 7.738 ( 1.795 -8.135 0.000) 8.330 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 6.572 9.540 -0.000) 11.585 1.875 ( 10.616 5.602 0.000) 12.003 2.172 ( -1.331 -1.734 0.000) 2.186 2.213 ( -7.285 -0.986 -0.000) 7.352 2.494 ( 13.551 -3.867 0.000) 14.092 2.628 ( 22.041 1.462 0.000) 22.089 2.903 ( 8.233 3.685 0.000) 9.020 2.922 ( 7.340 1.792 0.000) 7.555 3.291 ( 3.680 3.335 0.000) 4.966 3.397 ( -4.610 10.759 -0.000) 11.705 4.173 ( 2.467 -1.169 0.000) 2.730 4.174 ( -0.226 -0.568 0.000) 0.612 4.403 ( 1.343 3.044 -0.000) 3.327 4.578 ( -0.525 -0.391 -0.000) 0.655 4.778 ( -1.554 3.599 -0.000) 3.920 4.877 ( -3.680 0.988 -0.000) 3.810 5.246 ( -6.032 -0.373 -0.000) 6.043 5.278 ( 2.714 -1.280 0.000) 3.001 5.660 ( 8.676 1.804 0.000) 8.862 5.910 ( 7.680 1.138 0.000) 7.764 6.363 ( 21.251 2.039 0.000) 21.349 6.665 ( 28.825 0.239 0.000) 28.826 7.144 ( 11.984 12.672 -0.000) 17.441 7.632 ( 0.875 -5.601 0.000) 5.669 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 5.020 5.244 -0.000) 7.259 1.917 ( -3.630 -0.806 -0.000) 3.718 2.064 ( -3.782 -0.578 -0.000) 3.826 2.091 ( -2.510 -2.640 0.000) 3.643 2.834 ( 20.529 -2.478 0.000) 20.678 3.004 ( 6.373 -4.019 0.000) 7.534 3.057 ( 13.077 -0.751 0.000) 13.099 3.068 ( 6.976 -1.433 0.000) 7.121 3.303 ( 6.066 -8.750 0.000) 10.647 3.401 ( -0.964 -5.023 0.000) 5.115 4.183 ( 0.995 0.159 0.000) 1.008 4.196 ( 1.189 -0.867 0.000) 1.472 4.482 ( 2.915 0.833 0.000) 3.032 4.545 ( -0.691 -1.742 0.000) 1.874 4.829 ( 1.826 0.441 0.000) 1.878 4.850 ( -0.853 0.403 -0.000) 0.944 5.172 ( -2.309 2.357 -0.000) 3.300 5.238 ( -1.060 -3.573 0.000) 3.727 5.873 ( 9.950 -0.272 0.000) 9.954 5.991 ( 4.583 -5.826 0.000) 7.412 6.774 ( 19.299 -1.428 0.000) 19.352 6.993 ( 16.278 -16.086 0.000) 22.885 7.521 ( 9.028 2.095 0.000) 9.268 7.586 ( 1.649 -0.792 0.000) 1.829 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -0.000 -0.000 -16.554) 16.554 0.381 ( -0.000 -0.000 -16.554) 16.554 0.736 ( -0.000 -0.000 -31.977) 31.977 1.813 ( 0.000 0.000 4.120) 4.120 1.813 ( 0.000 0.000 4.120) 4.120 1.961 ( 0.000 0.000 1.608) 1.608 1.961 ( 0.000 0.000 1.608) 1.608 2.103 ( -0.000 -0.000 -3.111) 3.111 2.103 ( -0.000 -0.000 -3.111) 3.111 2.749 ( 0.000 0.000 6.540) 6.540 4.270 ( 0.000 0.000 8.175) 8.175 4.402 ( -0.000 -0.000 -5.802) 5.802 4.442 ( 0.000 0.000 0.558) 0.558 4.525 ( 0.000 0.000 1.659) 1.659 5.081 ( 0.000 0.000 0.665) 0.665 5.081 ( 0.000 0.000 0.665) 0.665 5.108 ( 0.000 0.000 6.200) 6.200 5.381 ( 0.000 0.000 0.012) 0.012 5.381 ( 0.000 0.000 0.012) 0.012 5.534 ( 0.000 0.000 1.929) 1.929 5.534 ( 0.000 0.000 1.929) 1.929 5.649 ( -0.000 -0.000 -1.823) 1.823 5.649 ( -0.000 -0.000 -1.823) 1.823 7.186 ( 0.000 0.000 11.041) 11.041 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 8.136 8.136 -5.341) 12.685 1.884 ( 2.675 2.675 -1.633) 4.120 2.121 ( -2.946 -2.946 1.430) 4.405 2.162 ( -0.868 -0.868 2.716) 2.980 2.814 ( 11.670 11.670 0.494) 16.511 2.931 ( 6.760 6.760 -0.852) 9.598 2.993 ( 6.822 6.822 -1.515) 9.766 2.994 ( 8.552 8.552 -2.957) 12.451 3.061 ( 9.329 9.329 0.770) 13.216 3.200 ( 7.955 7.955 4.272) 12.034 4.082 ( 0.673 0.673 5.598) 5.678 4.189 ( -0.707 -0.707 1.523) 1.822 4.472 ( 2.965 2.965 -5.148) 6.639 4.608 ( 0.269 0.269 -1.867) 1.906 4.712 ( 3.198 3.198 0.737) 4.582 4.854 ( -0.417 -0.417 -2.162) 2.241 5.187 ( -3.495 -3.495 0.031) 4.943 5.289 ( 0.941 0.941 2.603) 2.924 5.746 ( 6.926 6.926 -0.928) 9.839 5.965 ( 6.031 6.031 0.969) 8.584 6.679 ( 9.858 9.858 -7.852) 16.000 6.907 ( 17.598 17.598 4.249) 25.248 7.034 ( 16.088 16.088 6.427) 23.642 7.736 ( -3.693 -3.693 -1.621) 5.468 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 4.579 4.579 -3.125) 7.190 1.887 ( -0.772 -0.772 -1.192) 1.616 2.003 ( -1.592 -1.592 1.785) 2.873 2.071 ( -3.307 -3.307 1.622) 4.950 3.100 ( 3.335 3.335 -2.073) 5.153 3.124 ( 2.044 2.044 -2.469) 3.801 3.221 ( 3.999 3.999 -2.025) 6.006 3.233 ( 3.469 3.469 -1.108) 5.030 3.358 ( 4.593 4.593 1.827) 6.747 3.404 ( 2.163 2.163 4.626) 5.546 4.119 ( 1.097 1.097 4.789) 5.035 4.160 ( -0.897 -0.897 3.571) 3.790 4.576 ( 1.727 1.727 -4.493) 5.114 4.607 ( -0.218 -0.218 -3.017) 3.033 4.837 ( 1.994 1.994 0.651) 2.894 4.855 ( 0.224 0.224 -2.170) 2.193 5.115 ( 1.116 1.116 0.413) 1.631 5.241 ( -3.301 -3.301 2.624) 5.355 5.996 ( 5.131 5.131 -1.103) 7.340 6.102 ( 0.304 0.304 -0.044) 0.433 7.067 ( 10.008 10.008 -6.315) 15.499 7.400 ( -2.851 -2.851 2.560) 4.775 7.463 ( 8.952 8.952 4.631) 13.481 7.581 ( -0.074 -0.074 -0.752) 0.759 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -0.000 -9.289 -7.105) 11.695 1.319 ( -0.000 -7.640 -14.483) 16.375 1.882 ( -0.000 -5.043 1.847) 5.370 1.954 ( -0.000 -28.620 -6.425) 29.332 2.081 ( -0.000 -10.515 3.976) 11.241 2.102 ( -0.000 -8.325 2.278) 8.631 2.332 ( -0.000 -11.775 5.096) 12.831 2.380 ( -0.000 -8.510 -1.489) 8.640 2.668 ( -0.000 -17.653 -0.598) 17.663 2.685 ( -0.000 -15.089 4.998) 15.895 4.032 ( 0.000 0.161 2.555) 2.560 4.321 ( 0.000 3.149 1.293) 3.405 4.384 ( 0.000 0.026 1.795) 1.795 4.630 ( -0.000 -4.415 -0.490) 4.442 4.779 ( -0.000 6.095 -4.150) 7.374 5.044 ( -0.000 -2.553 -0.410) 2.586 5.064 ( 0.000 -0.180 0.798) 0.818 5.404 ( -0.000 -1.149 0.204) 1.167 5.438 ( -0.000 -4.746 2.284) 5.267 5.521 ( 0.000 -1.052 1.039) 1.479 5.560 ( -0.000 -9.333 0.829) 9.370 5.679 ( -0.000 0.211 -0.996) 1.018 6.219 ( -0.000 -22.244 -4.350) 22.666 7.480 ( 0.000 -9.325 15.278) 17.899 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 15.076 -15.076 -9.694) 23.421 1.140 ( 11.160 -11.160 -11.156) 19.327 1.522 ( 11.763 -11.763 -12.411) 20.755 1.847 ( 5.007 -5.007 4.931) 8.629 1.981 ( 5.696 -5.696 4.137) 9.055 2.051 ( 11.377 -11.377 -0.876) 16.113 2.155 ( 11.114 -11.114 2.985) 15.999 2.337 ( 7.507 -7.507 -2.100) 10.823 2.343 ( 7.499 -7.499 -2.540) 10.905 2.587 ( 2.667 -2.667 10.220) 10.894 4.038 ( -1.757 1.757 4.252) 4.925 4.355 ( -2.375 2.375 2.992) 4.498 4.388 ( -0.018 0.018 1.883) 1.883 4.570 ( -1.185 1.185 -3.508) 3.888 4.931 ( -1.132 1.132 3.021) 3.419 4.947 ( -10.032 10.032 -4.280) 14.819 5.142 ( 2.132 -2.132 -0.662) 3.087 5.251 ( 1.178 -1.178 -1.090) 1.991 5.396 ( 0.143 -0.143 0.127) 0.238 5.450 ( 3.665 -3.665 1.167) 5.313 5.652 ( 7.141 -7.141 1.578) 10.222 5.735 ( 7.460 -7.460 1.920) 10.723 5.932 ( 12.007 -12.007 -5.605) 17.882 7.344 ( 13.024 -13.024 20.020) 27.204 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -2.845 6.365 2.856) 7.534 1.943 ( -1.431 -3.789 0.005) 4.050 2.025 ( 2.575 -3.892 -0.999) 4.772 2.098 ( 0.217 -1.780 -0.968) 2.038 2.888 ( -0.840 20.159 -0.794) 20.192 3.039 ( -1.211 14.708 1.083) 14.797 3.097 ( -2.839 7.524 -0.492) 8.057 3.118 ( -2.491 6.030 -0.141) 6.526 3.252 ( -7.910 1.720 -2.038) 8.348 3.325 ( -4.867 1.412 1.822) 5.386 4.028 ( -0.908 0.802 -0.137) 1.219 4.148 ( 0.815 -1.703 0.071) 1.889 4.573 ( -0.955 4.587 -0.176) 4.689 4.636 ( -0.370 -0.042 -0.118) 0.391 4.763 ( -1.631 2.629 0.573) 3.147 4.920 ( -0.773 -1.608 0.939) 2.016 5.155 ( 0.184 -3.529 0.805) 3.624 5.214 ( 1.232 -0.429 -1.950) 2.346 5.870 ( -2.648 9.541 0.607) 9.921 6.027 ( -2.709 5.434 -0.952) 6.145 6.970 ( -1.855 19.931 0.399) 20.021 7.034 ( -7.202 19.608 -1.079) 20.917 7.191 ( -9.157 7.045 -0.646) 11.571 7.695 ( 3.403 -1.105 0.852) 3.678 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -0.000 -0.093 -0.176) 0.199 1.593 ( 0.000 5.193 -0.097) 5.194 2.023 ( -0.000 -2.045 -0.295) 2.066 2.231 ( -0.000 -5.410 -1.050) 5.510 2.331 ( -0.000 -2.952 0.883) 3.082 2.497 ( 0.000 -4.688 5.659) 7.349 2.647 ( -0.000 -2.503 -0.634) 2.582 2.685 ( -0.000 -3.035 -0.198) 3.041 3.157 ( -0.000 -9.781 1.286) 9.865 3.472 ( -0.000 -4.899 -9.605) 10.782 4.127 ( -0.000 -3.251 -0.852) 3.361 4.199 ( 0.000 0.740 4.844) 4.900 4.391 ( -0.000 -0.887 0.062) 0.889 4.634 ( 0.000 0.241 1.955) 1.970 4.984 ( -0.000 -4.258 -1.433) 4.493 5.071 ( -0.000 -0.554 0.110) 0.565 5.280 ( 0.000 -1.374 3.079) 3.372 5.445 ( -0.000 -0.743 0.109) 0.751 5.506 ( -0.000 -6.288 -1.800) 6.540 5.555 ( -0.000 -0.875 -0.030) 0.876 5.671 ( 0.000 0.657 0.040) 0.658 5.742 ( 0.000 1.501 0.262) 1.524 6.932 ( -0.000 -2.668 -4.288) 5.050 7.496 ( 0.000 -4.122 3.771) 5.587 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 23.475 -4.058 -2.242) 23.929 1.660 ( 2.881 0.352 -5.299) 6.042 1.995 ( -0.867 -7.501 -0.619) 7.577 2.171 ( -3.620 -6.332 1.897) 7.537 2.217 ( 11.140 -3.133 1.955) 11.736 2.365 ( 3.745 -5.161 4.280) 7.680 2.628 ( 7.101 -10.957 0.828) 13.083 2.641 ( 7.415 -9.133 -0.865) 11.796 2.868 ( 2.714 -18.627 2.956) 19.054 3.211 ( -2.282 -18.469 -5.644) 19.447 4.052 ( -0.248 -2.711 -2.140) 3.463 4.209 ( -0.634 1.176 3.110) 3.385 4.383 ( 1.474 -0.750 -0.013) 1.654 4.607 ( -1.260 -2.425 4.217) 5.025 4.818 ( -4.361 -1.978 -3.510) 5.938 5.004 ( -7.511 -3.718 1.938) 8.602 5.130 ( 3.623 -0.433 -1.434) 3.921 5.390 ( -4.983 -0.156 -0.101) 4.986 5.483 ( 4.254 -2.185 0.127) 4.784 5.635 ( 4.291 -5.771 0.843) 7.241 5.840 ( 22.905 -6.967 1.468) 23.986 5.967 ( 16.592 -4.145 1.286) 17.150 6.840 ( 7.783 -13.596 -9.848) 18.504 7.439 ( 5.752 -7.335 9.651) 13.417 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 4.523 -4.523 -8.298) 10.477 1.824 ( 10.066 -10.066 -6.930) 15.832 1.903 ( 3.042 -3.042 4.771) 6.424 2.049 ( 2.438 -2.438 2.679) 4.366 2.195 ( 15.623 -15.623 -0.773) 22.108 2.459 ( 9.074 -9.074 8.948) 15.644 2.610 ( 11.691 -11.691 -0.923) 16.560 2.642 ( 10.492 -10.492 1.670) 14.931 2.767 ( 9.228 -9.228 -1.114) 13.098 2.776 ( 10.838 -10.838 -1.655) 15.417 4.024 ( 1.075 -1.075 -3.895) 4.181 4.217 ( -0.778 0.778 2.642) 2.862 4.410 ( 1.746 -1.746 -0.060) 2.470 4.538 ( 0.597 -0.597 3.674) 3.770 4.780 ( -2.136 2.136 -2.980) 4.244 4.869 ( -0.068 0.068 1.780) 1.783 5.224 ( -0.040 0.040 -1.884) 1.885 5.282 ( -1.287 1.287 0.763) 1.974 5.519 ( 6.021 -6.021 -1.452) 8.638 5.609 ( 6.428 -6.428 2.472) 9.421 6.031 ( 14.010 -14.010 1.768) 19.892 6.095 ( 14.047 -14.047 4.461) 20.360 6.763 ( 14.769 -14.769 -14.991) 25.709 7.427 ( 10.001 -10.001 13.272) 19.395 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 11.348 -0.000) 11.348 1.105 ( 0.000 15.613 -0.000) 15.613 2.014 ( 0.000 2.544 -0.000) 2.544 2.256 ( 0.000 16.245 -0.000) 16.245 2.258 ( 0.000 5.388 -0.000) 5.388 2.422 ( 0.000 5.716 -0.000) 5.716 2.547 ( 0.000 8.038 -0.000) 8.038 2.567 ( 0.000 1.566 -0.000) 1.566 2.979 ( 0.000 17.811 -0.000) 17.811 3.282 ( 0.000 17.631 -0.000) 17.631 4.150 ( -0.000 -2.497 0.000) 2.497 4.235 ( -0.000 -2.539 0.000) 2.539 4.306 ( 0.000 5.316 -0.000) 5.316 4.594 ( 0.000 0.515 -0.000) 0.515 4.838 ( 0.000 9.299 -0.000) 9.299 5.086 ( -0.000 -0.123 0.000) 0.123 5.106 ( 0.000 3.456 -0.000) 3.456 5.434 ( 0.000 1.177 -0.000) 1.177 5.576 ( 0.000 0.001 -0.000) 0.001 5.633 ( 0.000 2.551 -0.000) 2.551 5.640 ( 0.000 0.616 -0.000) 0.616 5.703 ( 0.000 4.117 -0.000) 4.117 6.581 ( 0.000 18.832 -0.000) 18.832 7.716 ( -0.000 -8.505 0.000) 8.505 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 3.524 11.279 -0.000) 11.817 1.463 ( 24.159 5.775 0.000) 24.840 2.224 ( 16.656 0.722 0.000) 16.671 2.251 ( -5.523 0.876 -0.000) 5.592 2.367 ( -7.949 0.046 -0.000) 7.949 2.382 ( 1.386 -3.225 0.000) 3.510 2.740 ( 7.601 4.452 0.000) 8.809 2.767 ( 7.930 2.074 0.000) 8.197 3.230 ( 2.385 4.221 -0.000) 4.849 3.509 ( -5.905 10.365 -0.000) 11.930 4.124 ( 2.109 -1.865 0.000) 2.815 4.184 ( -0.666 -1.373 0.000) 1.526 4.395 ( -0.177 3.236 -0.000) 3.241 4.588 ( -0.530 -0.290 -0.000) 0.604 4.874 ( -7.884 4.234 -0.000) 8.949 4.984 ( -6.959 1.501 -0.000) 7.119 5.216 ( 3.020 -0.095 0.000) 3.021 5.370 ( -6.163 0.191 -0.000) 6.166 5.534 ( 2.956 -0.032 0.000) 2.956 5.761 ( 6.942 1.128 0.000) 7.033 5.922 ( 21.428 2.284 0.000) 21.549 6.084 ( 28.132 -2.338 0.000) 28.229 6.952 ( 6.988 11.650 -0.000) 13.585 7.594 ( 2.155 -6.208 0.000) 6.571 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 5.101 6.508 -0.000) 8.269 1.933 ( 8.047 0.038 0.000) 8.047 2.124 ( -1.875 -3.321 0.000) 3.814 2.167 ( -6.083 -3.538 -0.000) 7.037 2.411 ( 15.737 -3.894 0.000) 16.212 2.655 ( 22.317 1.297 0.000) 22.355 2.892 ( 7.082 -4.817 0.000) 8.565 2.919 ( 8.017 -2.074 0.000) 8.281 3.219 ( 3.128 -10.392 0.000) 10.853 3.454 ( -4.270 -5.422 0.000) 6.901 4.155 ( 2.814 -0.715 0.000) 2.903 4.169 ( 0.347 -0.031 0.000) 0.348 4.434 ( 1.571 0.306 0.000) 1.601 4.560 ( -0.737 -1.564 0.000) 1.729 4.815 ( -1.364 0.350 -0.000) 1.408 4.892 ( -3.753 0.041 -0.000) 3.754 5.231 ( 1.642 -2.696 0.000) 3.157 5.259 ( -5.881 1.347 -0.000) 6.033 5.668 ( 9.967 -0.843 0.000) 10.002 5.870 ( 7.173 -4.973 0.000) 8.728 6.377 ( 20.701 -1.418 0.000) 20.749 6.542 ( 27.545 -11.372 0.000) 29.800 7.299 ( 12.247 2.911 0.000) 12.588 7.540 ( 3.151 -4.811 0.000) 5.751 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -2.772 -3.654 0.000) 4.587 1.866 ( 3.654 2.772 0.000) 4.587 2.063 ( -0.129 0.095 0.000) 0.160 2.063 ( -0.095 0.129 0.000) 0.160 2.778 ( 3.724 -19.199 0.000) 19.556 2.778 ( 19.199 -3.724 0.000) 19.556 2.992 ( 6.999 -7.099 0.000) 9.969 2.992 ( 7.099 -6.999 0.000) 9.969 3.167 ( 1.408 -16.384 0.000) 16.445 3.167 ( 16.384 -1.408 0.000) 16.445 4.177 ( 0.926 -0.926 0.000) 1.310 4.177 ( 0.926 -0.926 0.000) 1.310 4.495 ( -0.013 -2.485 0.000) 2.485 4.495 ( 2.485 0.013 0.000) 2.485 4.833 ( 0.190 -1.208 0.000) 1.222 4.833 ( 1.208 -0.190 0.000) 1.222 5.211 ( -1.277 1.210 -0.000) 1.760 5.211 ( -1.210 1.277 -0.000) 1.760 5.831 ( 4.321 -9.280 0.000) 10.236 5.831 ( 9.280 -4.321 0.000) 10.236 6.637 ( 13.021 -18.561 0.000) 22.673 6.637 ( 18.561 -13.021 0.000) 22.673 7.497 ( 5.649 -6.632 0.000) 8.712 7.497 ( 6.632 -5.649 0.000) 8.712 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.000 -7.488 -10.817) 13.156 1.070 ( -0.000 -22.589 -11.288) 25.253 1.448 ( -0.000 -13.293 -18.282) 22.604 1.780 ( -0.000 -4.798 2.848) 5.580 1.867 ( -0.000 -10.906 3.605) 11.486 1.957 ( -0.000 -5.442 3.297) 6.363 2.053 ( -0.000 -14.083 3.055) 14.410 2.233 ( -0.000 -5.636 -2.695) 6.247 2.300 ( -0.000 -12.806 -3.052) 13.165 2.563 ( 0.000 -2.890 11.257) 11.622 4.059 ( 0.000 1.778 5.988) 6.246 4.374 ( 0.000 2.003 3.959) 4.437 4.397 ( 0.000 0.531 2.714) 2.766 4.599 ( -0.000 2.006 -5.850) 6.184 4.934 ( 0.000 4.302 3.038) 5.267 5.062 ( 0.000 -0.038 0.909) 0.910 5.079 ( -0.000 4.685 -3.258) 5.707 5.348 ( 0.000 2.161 -1.131) 2.439 5.386 ( -0.000 -0.633 0.127) 0.645 5.425 ( -0.000 -3.661 0.685) 3.725 5.504 ( 0.000 -0.661 1.290) 1.450 5.682 ( -0.000 0.111 -1.192) 1.197 5.805 ( -0.000 -17.159 -2.485) 17.338 7.172 ( 0.000 -21.424 21.560) 30.395 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -4.308 4.308 3.014) 6.798 1.903 ( 0.293 -0.293 -0.367) 0.553 1.955 ( 2.743 -2.743 -1.760) 4.259 2.041 ( 2.920 -2.920 -0.627) 4.177 3.169 ( -5.648 5.648 -1.022) 8.052 3.176 ( -2.819 2.819 0.204) 3.991 3.198 ( -1.861 1.861 -0.588) 2.697 3.225 ( -3.156 3.156 2.261) 5.003 3.316 ( -4.344 4.344 -2.516) 6.639 3.374 ( -2.247 2.247 1.490) 3.510 4.054 ( -1.434 1.434 -0.042) 2.028 4.114 ( 1.524 -1.524 0.031) 2.156 4.635 ( -1.257 1.257 0.093) 1.780 4.640 ( -0.426 0.426 -0.228) 0.644 4.825 ( -2.780 2.780 -0.179) 3.935 4.901 ( 0.806 -0.806 0.917) 1.463 5.119 ( -0.161 0.161 1.035) 1.059 5.185 ( 2.152 -2.152 -1.649) 3.461 6.018 ( -4.688 4.688 0.738) 6.671 6.094 ( -1.216 1.216 -0.880) 1.932 7.240 ( -6.186 6.186 7.107) 11.271 7.301 ( -4.937 4.937 -5.739) 9.038 7.344 ( -10.217 10.217 -4.001) 14.993 7.624 ( 5.172 -5.172 2.523) 7.737 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -0.000 -4.223 -1.960) 4.656 1.647 ( -0.000 0.170 -6.495) 6.497 1.959 ( -0.000 -4.334 0.048) 4.334 2.116 ( -0.000 -6.114 2.080) 6.458 2.224 ( -0.000 -7.695 1.486) 7.837 2.355 ( 0.000 -9.209 7.348) 11.781 2.542 ( -0.000 -12.034 -3.102) 12.428 2.556 ( -0.000 -6.351 -0.805) 6.402 2.840 ( -0.000 -20.341 4.017) 20.734 3.236 ( -0.000 -18.631 -7.030) 19.914 4.056 ( -0.000 -3.279 -0.601) 3.333 4.217 ( 0.000 1.025 4.205) 4.328 4.370 ( -0.000 -0.890 -0.445) 0.995 4.620 ( 0.000 -1.879 4.467) 4.846 4.883 ( -0.000 -4.236 -3.434) 5.453 5.059 ( 0.000 -0.605 0.373) 0.710 5.167 ( -0.000 -7.140 -0.277) 7.145 5.424 ( -0.000 -1.286 0.193) 1.301 5.445 ( 0.000 -1.254 0.923) 1.557 5.532 ( -0.000 -1.330 0.241) 1.352 5.684 ( 0.000 0.615 -0.234) 0.658 5.710 ( -0.000 -5.466 0.287) 5.474 6.758 ( -0.000 -14.613 -8.134) 16.725 7.378 ( 0.000 -8.804 9.785) 13.162 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 23.788 -5.064 -4.376) 24.712 1.617 ( 3.088 -5.673 -9.615) 11.583 1.860 ( 0.683 -5.951 1.197) 6.108 2.022 ( 1.502 -11.150 -0.821) 11.280 2.035 ( 1.683 -15.566 3.244) 15.989 2.240 ( 14.362 -7.342 2.313) 16.295 2.334 ( 9.737 -12.485 3.131) 16.139 2.461 ( 5.159 -8.628 0.899) 10.093 2.566 ( 7.040 -11.538 3.519) 13.967 2.770 ( -1.042 -23.686 -3.705) 23.997 4.009 ( 0.407 -1.585 -2.086) 2.651 4.229 ( -0.413 0.627 4.941) 4.998 4.375 ( 1.299 -0.202 -0.469) 1.396 4.555 ( -1.631 -1.797 4.254) 4.898 4.832 ( -2.532 3.840 -2.663) 5.315 4.944 ( -7.382 -1.457 0.212) 7.527 5.147 ( 5.756 2.155 -1.515) 6.330 5.366 ( -5.445 -3.235 -0.134) 6.335 5.428 ( 2.631 -3.064 -0.897) 4.137 5.509 ( 3.019 -6.166 1.689) 7.070 5.720 ( 16.313 -4.942 1.145) 17.084 5.847 ( 10.774 -7.289 1.646) 13.111 6.496 ( 10.947 -20.060 -12.622) 26.107 7.221 ( 9.290 -14.717 16.281) 23.832 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.000 6.132 -0.000) 6.132 1.381 ( 0.000 12.205 -0.000) 12.205 2.046 ( 0.000 0.470 -0.000) 0.470 2.332 ( 0.000 1.772 -0.000) 1.772 2.362 ( -0.000 -2.534 0.000) 2.534 2.480 ( -0.000 -0.120 0.000) 0.120 2.649 ( 0.000 4.742 -0.000) 4.742 2.655 ( 0.000 2.693 -0.000) 2.693 3.205 ( 0.000 4.501 -0.000) 4.501 3.579 ( 0.000 10.079 -0.000) 10.079 4.102 ( -0.000 -2.155 0.000) 2.155 4.192 ( -0.000 -1.757 0.000) 1.757 4.398 ( 0.000 3.309 -0.000) 3.309 4.595 ( -0.000 -0.359 0.000) 0.359 4.999 ( 0.000 5.038 -0.000) 5.038 5.081 ( -0.000 -0.407 0.000) 0.407 5.187 ( 0.000 4.214 -0.000) 4.214 5.450 ( 0.000 0.306 -0.000) 0.306 5.571 ( -0.000 -0.503 0.000) 0.503 5.653 ( 0.000 0.772 -0.000) 0.772 5.678 ( 0.000 2.735 -0.000) 2.735 5.689 ( -0.000 -5.520 0.000) 5.520 6.881 ( 0.000 10.897 -0.000) 10.897 7.570 ( -0.000 -6.344 0.000) 6.344 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 24.181 0.841 0.000) 24.196 1.602 ( 2.141 7.649 -0.000) 7.943 2.194 ( 11.982 -3.896 0.000) 12.600 2.208 ( -4.927 -5.543 0.000) 7.416 2.304 ( -0.132 -3.759 0.000) 3.762 2.349 ( -1.570 -1.657 0.000) 2.283 2.747 ( 7.131 -3.969 0.000) 8.161 2.764 ( 7.090 -2.178 0.000) 7.416 3.168 ( 2.023 -10.566 0.000) 10.758 3.556 ( -5.257 -6.216 0.000) 8.141 4.098 ( 2.452 -0.716 0.000) 2.555 4.168 ( -0.070 -0.434 0.000) 0.440 4.422 ( -0.113 -0.303 0.000) 0.323 4.573 ( -0.561 -1.392 0.000) 1.500 4.900 ( -6.927 -1.143 -0.000) 7.021 5.005 ( -7.011 0.220 -0.000) 7.014 5.189 ( 1.280 -2.483 0.000) 2.793 5.384 ( -6.000 0.847 -0.000) 6.060 5.514 ( 4.744 -1.560 0.000) 4.994 5.725 ( 6.813 -3.911 0.000) 7.855 5.975 ( 27.845 -7.628 0.000) 28.871 5.977 ( 18.547 1.709 0.000) 18.626 7.083 ( 8.456 1.441 0.000) 8.578 7.473 ( 2.986 -7.013 0.000) 7.622 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 4.428 3.359 0.000) 5.558 1.888 ( 5.206 -4.008 0.000) 6.570 2.042 ( 2.791 -4.556 0.000) 5.343 2.083 ( -1.628 -4.705 0.000) 4.979 2.345 ( 17.380 -3.118 0.000) 17.657 2.660 ( 17.370 -5.793 0.000) 18.310 2.720 ( 9.420 -9.874 0.000) 13.647 2.825 ( 8.943 -7.301 0.000) 11.545 2.938 ( 6.658 -14.485 0.000) 15.942 3.201 ( -3.478 -18.975 0.000) 19.292 4.143 ( 2.384 -0.515 0.000) 2.439 4.162 ( 0.567 -0.911 0.000) 1.073 4.434 ( 2.539 0.188 0.000) 2.546 4.513 ( -0.994 -3.087 0.000) 3.243 4.811 ( -0.421 -0.227 -0.000) 0.478 4.865 ( -3.360 -2.393 -0.000) 4.125 5.208 ( 1.677 0.813 0.000) 1.864 5.280 ( -5.155 0.388 -0.000) 5.170 5.630 ( 9.689 -2.893 0.000) 10.112 5.732 ( 5.853 -8.489 0.000) 10.311 6.276 ( 17.490 -9.117 0.000) 19.724 6.280 ( 22.070 -13.771 0.000) 26.014 7.268 ( 13.733 -5.562 0.000) 14.817 7.392 ( 6.278 -10.919 0.000) 12.595 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -0.000 -0.000 -12.936) 12.936 0.710 ( -0.000 -0.000 -12.936) 12.936 1.370 ( -0.000 -0.000 -24.912) 24.912 1.725 ( 0.000 0.000 3.420) 3.420 1.725 ( 0.000 0.000 3.420) 3.420 1.903 ( 0.000 0.000 3.517) 3.517 1.903 ( 0.000 0.000 3.517) 3.517 2.176 ( -0.000 -0.000 -3.145) 3.145 2.176 ( -0.000 -0.000 -3.145) 3.145 2.537 ( 0.000 0.000 12.122) 12.122 4.079 ( 0.000 0.000 8.105) 8.105 4.394 ( 0.000 0.000 6.200) 6.200 4.402 ( 0.000 0.000 2.417) 2.417 4.645 ( -0.000 -0.000 -8.850) 8.850 4.964 ( 0.000 0.000 2.926) 2.926 5.062 ( 0.000 0.000 0.938) 0.938 5.062 ( 0.000 0.000 0.938) 0.938 5.380 ( 0.000 0.000 0.085) 0.085 5.380 ( 0.000 0.000 0.085) 0.085 5.497 ( 0.000 0.000 1.383) 1.383 5.497 ( 0.000 0.000 1.383) 1.383 5.683 ( -0.000 -0.000 -1.262) 1.262 5.683 ( -0.000 -0.000 -1.262) 1.262 6.841 ( 0.000 0.000 19.824) 19.824 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -0.000 -6.058 -3.962) 7.239 1.597 ( -0.000 -6.050 -10.727) 12.315 1.859 ( -0.000 -5.538 0.138) 5.540 1.963 ( -0.000 -11.517 1.891) 11.671 2.043 ( -0.000 -9.885 2.655) 10.236 2.111 ( -0.000 -18.766 0.333) 18.769 2.218 ( -0.000 -13.275 2.080) 13.437 2.413 ( -0.000 -7.488 -1.275) 7.596 2.491 ( -0.000 -13.139 7.464) 15.111 2.783 ( -0.000 -24.953 -4.380) 25.334 4.006 ( -0.000 -1.861 -1.006) 2.115 4.233 ( 0.000 0.334 6.041) 6.050 4.363 ( -0.000 0.128 -0.495) 0.511 4.575 ( 0.000 -1.693 5.235) 5.502 4.866 ( -0.000 2.809 -3.337) 4.362 5.049 ( 0.000 -0.358 0.554) 0.660 5.090 ( -0.000 0.715 -3.006) 3.090 5.400 ( -0.000 -1.090 0.186) 1.106 5.413 ( -0.000 -2.330 0.146) 2.335 5.505 ( -0.000 -1.321 0.436) 1.391 5.539 ( -0.000 -10.335 0.864) 10.371 5.694 ( -0.000 0.431 -0.408) 0.593 6.379 ( -0.000 -22.785 -10.187) 24.959 7.119 ( 0.000 -17.696 16.897) 24.467 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 14.314 -14.314 -7.056) 21.437 1.319 ( 13.703 -13.703 -5.297) 20.090 1.739 ( 4.390 -4.390 -7.450) 9.698 1.770 ( 3.687 -3.687 1.564) 5.444 1.894 ( 4.706 -4.706 3.767) 7.648 2.068 ( 10.660 -10.660 5.057) 15.900 2.106 ( 12.027 -12.027 -3.516) 17.368 2.329 ( 4.275 -4.275 7.979) 10.011 2.394 ( 7.656 -7.656 -2.299) 11.069 2.414 ( 7.742 -7.742 0.261) 10.952 3.986 ( 0.795 -0.795 -0.646) 1.297 4.232 ( 0.162 -0.162 7.175) 7.178 4.368 ( 0.338 -0.338 -0.572) 0.746 4.556 ( -1.392 1.392 5.263) 5.619 4.930 ( -3.471 3.471 -2.441) 5.482 4.986 ( -6.269 6.269 -0.165) 8.868 5.196 ( 1.314 -1.314 -3.744) 4.180 5.277 ( -1.458 1.458 -0.753) 2.195 5.394 ( 0.712 -0.712 -0.049) 1.008 5.423 ( 2.679 -2.679 1.197) 3.973 5.639 ( 5.822 -5.822 -0.400) 8.244 5.696 ( 5.514 -5.514 1.642) 7.969 6.113 ( 16.611 -16.611 -11.507) 26.158 6.889 ( 16.795 -16.795 20.990) 31.697 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 0.899 -0.000) 0.899 1.587 ( 0.000 8.600 -0.000) 8.600 2.028 ( -0.000 -2.252 0.000) 2.252 2.261 ( -0.000 -6.783 0.000) 6.783 2.319 ( -0.000 -3.189 0.000) 3.189 2.416 ( -0.000 -6.223 0.000) 6.223 2.655 ( -0.000 -2.495 0.000) 2.495 2.681 ( -0.000 -1.893 0.000) 1.893 3.146 ( -0.000 -10.598 0.000) 10.598 3.618 ( -0.000 -6.797 0.000) 6.797 4.072 ( -0.000 -0.771 0.000) 0.771 4.169 ( -0.000 -0.683 0.000) 0.683 4.425 ( -0.000 -0.468 0.000) 0.468 4.579 ( -0.000 -1.341 0.000) 1.341 5.007 ( -0.000 -3.259 0.000) 3.259 5.069 ( -0.000 -0.724 0.000) 0.724 5.240 ( -0.000 -0.072 0.000) 0.072 5.444 ( -0.000 -0.817 0.000) 0.817 5.531 ( -0.000 -8.140 0.000) 8.140 5.556 ( -0.000 -1.077 0.000) 1.077 5.670 ( 0.000 0.871 -0.000) 0.871 5.737 ( 0.000 1.990 -0.000) 1.990 6.995 ( 0.000 0.428 -0.000) 0.428 7.441 ( -0.000 -7.696 0.000) 7.696 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 24.289 -2.823 0.000) 24.453 1.715 ( 1.076 3.734 -0.000) 3.886 2.064 ( -3.517 -8.107 0.000) 8.837 2.081 ( 4.898 -7.056 0.000) 8.589 2.215 ( 1.067 -5.723 0.000) 5.822 2.300 ( 10.669 -3.552 0.000) 11.244 2.614 ( 4.258 -10.008 0.000) 10.876 2.659 ( 7.126 -8.099 0.000) 10.788 2.833 ( 3.961 -21.256 0.000) 21.622 3.281 ( -4.011 -20.414 0.000) 20.804 4.094 ( 2.216 0.068 0.000) 2.217 4.154 ( 0.279 -1.225 0.000) 1.256 4.404 ( 0.612 -0.864 0.000) 1.059 4.531 ( -0.720 -2.802 0.000) 2.893 4.862 ( -4.420 -1.793 -0.000) 4.769 4.979 ( -7.729 -2.631 -0.000) 8.165 5.148 ( 3.322 -0.730 0.000) 3.402 5.391 ( -4.905 -0.239 -0.000) 4.911 5.482 ( 4.767 -1.719 0.000) 5.068 5.626 ( 3.295 -6.086 0.000) 6.920 5.823 ( 22.295 -7.037 0.000) 23.379 5.951 ( 15.141 -4.379 0.000) 15.762 7.009 ( 10.833 -8.723 0.000) 13.908 7.275 ( 4.792 -13.770 0.000) 14.580 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 3.903 -4.046 0.000) 5.622 1.797 ( 4.046 -3.903 0.000) 5.622 1.963 ( 4.603 -7.166 0.000) 8.517 1.963 ( 7.166 -4.603 0.000) 8.517 2.275 ( 5.950 -17.595 0.000) 18.574 2.275 ( 17.595 -5.950 0.000) 18.574 2.624 ( 8.258 -14.469 0.000) 16.660 2.624 ( 14.469 -8.258 0.000) 16.660 2.785 ( 0.530 -19.226 0.000) 19.233 2.785 ( 19.226 -0.530 0.000) 19.233 4.131 ( 1.289 -1.476 0.000) 1.960 4.131 ( 1.476 -1.289 0.000) 1.960 4.449 ( -0.167 -1.992 0.000) 1.999 4.449 ( 1.992 0.167 0.000) 1.999 4.831 ( -2.408 0.252 0.000) 2.421 4.831 ( -0.252 2.408 0.000) 2.421 5.261 ( -4.146 -2.550 0.000) 4.868 5.261 ( 2.550 4.146 0.000) 4.868 5.558 ( 4.771 -7.567 0.000) 8.945 5.558 ( 7.567 -4.771 0.000) 8.945 6.028 ( 11.885 -14.848 0.000) 19.019 6.028 ( 14.848 -11.885 0.000) 19.019 7.105 ( 12.815 -14.536 0.000) 19.378 7.105 ( 14.536 -12.815 0.000) 19.378 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -0.000 -4.597 -5.970) 7.535 1.271 ( -0.000 -26.002 -6.782) 26.872 1.717 ( -0.000 -5.505 -5.437) 7.737 1.746 ( -0.000 -5.486 -0.081) 5.487 1.859 ( -0.000 -7.547 -1.615) 7.718 1.874 ( 0.000 -6.145 4.043) 7.355 1.997 ( -0.000 -12.216 0.519) 12.227 2.284 ( -0.000 -4.988 -1.730) 5.279 2.307 ( 0.000 -5.592 10.462) 11.862 2.368 ( -0.000 -14.076 -2.281) 14.260 3.978 ( -0.000 -0.958 0.192) 0.977 4.229 ( 0.000 -0.485 8.010) 8.025 4.366 ( -0.000 0.058 -0.285) 0.291 4.575 ( 0.000 1.288 6.859) 6.979 4.970 ( 0.000 6.758 -3.326) 7.532 5.044 ( 0.000 -0.107 0.644) 0.653 5.187 ( -0.000 3.513 -7.585) 8.359 5.365 ( 0.000 3.047 -0.344) 3.066 5.383 ( -0.000 -0.560 0.136) 0.576 5.409 ( 0.000 -1.275 0.813) 1.512 5.483 ( 0.000 -0.817 0.569) 0.995 5.701 ( -0.000 0.230 -0.517) 0.566 5.911 ( -0.000 -22.261 -7.994) 23.653 6.689 ( 0.000 -24.450 22.014) 32.900 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.000 -3.144 0.000) 3.144 1.721 ( 0.000 4.860 -0.000) 4.860 1.960 ( -0.000 -4.422 0.000) 4.422 2.113 ( -0.000 -7.888 0.000) 7.888 2.205 ( -0.000 -8.239 0.000) 8.239 2.245 ( -0.000 -10.724 0.000) 10.724 2.566 ( -0.000 -6.174 0.000) 6.174 2.580 ( -0.000 -7.934 0.000) 7.934 2.791 ( -0.000 -24.500 0.000) 24.500 3.328 ( -0.000 -21.385 0.000) 21.385 4.070 ( 0.000 0.319 -0.000) 0.319 4.151 ( -0.000 -1.433 0.000) 1.433 4.400 ( -0.000 -1.362 0.000) 1.362 4.538 ( -0.000 -2.704 0.000) 2.704 4.927 ( -0.000 -3.594 0.000) 3.594 5.054 ( -0.000 -0.740 0.000) 0.740 5.167 ( -0.000 -5.236 0.000) 5.236 5.422 ( -0.000 -1.306 0.000) 1.306 5.440 ( -0.000 -1.697 0.000) 1.697 5.530 ( -0.000 -1.460 0.000) 1.460 5.686 ( 0.000 0.738 -0.000) 0.738 5.706 ( -0.000 -5.698 0.000) 5.698 6.894 ( -0.000 -10.636 0.000) 10.636 7.225 ( -0.000 -14.924 0.000) 14.924 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 25.071 -3.790 0.000) 25.356 1.733 ( 1.230 -3.721 0.000) 3.919 1.907 ( -2.049 -7.449 0.000) 7.726 1.915 ( 2.250 -10.666 0.000) 10.901 2.079 ( 4.640 -7.673 0.000) 8.967 2.159 ( 10.279 -14.564 0.000) 17.826 2.305 ( 9.275 -12.783 0.000) 15.793 2.457 ( 6.893 -12.058 0.000) 13.889 2.529 ( 8.846 -8.474 0.000) 12.250 2.812 ( -1.895 -24.748 0.000) 24.820 4.090 ( 1.803 -0.597 0.000) 1.899 4.117 ( 0.659 -2.339 0.000) 2.430 4.405 ( 1.361 0.923 0.000) 1.645 4.472 ( -0.950 -2.832 0.000) 2.987 4.863 ( -2.983 2.611 -0.000) 3.964 4.943 ( -7.910 -0.110 -0.000) 7.910 5.168 ( 5.465 2.773 0.000) 6.128 5.368 ( -5.448 -2.660 -0.000) 6.062 5.443 ( 3.211 -2.160 0.000) 3.870 5.484 ( 2.008 -7.446 0.000) 7.712 5.709 ( 15.846 -4.366 0.000) 16.437 5.827 ( 9.024 -7.377 0.000) 11.655 6.758 ( 15.623 -15.760 0.000) 22.191 6.919 ( 7.657 -21.901 0.000) 23.200 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.000 -0.000 -6.935) 6.935 0.932 ( -0.000 -0.000 -6.935) 6.935 1.682 ( 0.000 0.000 0.129) 0.129 1.682 ( 0.000 0.000 0.129) 0.129 1.802 ( -0.000 -0.000 -14.287) 14.287 1.814 ( 0.000 0.000 4.319) 4.319 1.814 ( 0.000 0.000 4.319) 4.319 2.233 ( -0.000 -0.000 -1.894) 1.894 2.233 ( -0.000 -0.000 -1.894) 1.894 2.262 ( 0.000 0.000 11.804) 11.804 3.968 ( 0.000 0.000 0.926) 0.926 4.223 ( 0.000 0.000 8.689) 8.689 4.367 ( 0.000 0.000 0.066) 0.066 4.593 ( 0.000 0.000 8.730) 8.730 5.044 ( 0.000 0.000 0.668) 0.668 5.044 ( 0.000 0.000 0.668) 0.668 5.228 ( -0.000 -0.000 -22.059) 22.059 5.378 ( 0.000 0.000 0.108) 0.108 5.378 ( 0.000 0.000 0.108) 0.108 5.475 ( 0.000 0.000 0.618) 0.618 5.475 ( 0.000 0.000 0.618) 0.618 5.703 ( -0.000 -0.000 -0.555) 0.555 5.703 ( -0.000 -0.000 -0.555) 0.555 6.341 ( 0.000 0.000 25.003) 25.003 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -0.000 -4.870 0.000) 4.870 1.744 ( -0.000 -5.790 0.000) 5.790 1.863 ( -0.000 -5.082 0.000) 5.082 1.959 ( -0.000 -7.396 0.000) 7.396 2.008 ( -0.000 -11.076 0.000) 11.076 2.013 ( -0.000 -12.020 0.000) 12.020 2.258 ( -0.000 -24.651 0.000) 24.651 2.386 ( -0.000 -11.135 0.000) 11.135 2.428 ( -0.000 -7.212 0.000) 7.212 2.834 ( -0.000 -26.354 0.000) 26.354 4.071 ( -0.000 -0.466 0.000) 0.466 4.110 ( -0.000 -2.552 0.000) 2.552 4.392 ( 0.000 0.654 -0.000) 0.654 4.482 ( -0.000 -2.725 0.000) 2.725 4.904 ( 0.000 2.037 -0.000) 2.037 5.042 ( -0.000 -0.438 0.000) 0.438 5.130 ( 0.000 2.920 -0.000) 2.920 5.397 ( -0.000 -1.068 0.000) 1.068 5.415 ( -0.000 -1.252 0.000) 1.252 5.501 ( -0.000 -1.414 0.000) 1.414 5.529 ( -0.000 -10.918 0.000) 10.918 5.698 ( 0.000 0.511 -0.000) 0.511 6.584 ( -0.000 -20.184 0.000) 20.184 6.839 ( -0.000 -23.915 0.000) 23.915 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 2.341 -26.580 0.000) 26.683 1.372 ( 26.580 -2.341 0.000) 26.683 1.787 ( 2.102 -3.291 0.000) 3.905 1.787 ( 3.291 -2.102 0.000) 3.905 1.927 ( 7.564 -7.564 0.000) 10.697 1.927 ( 7.564 -7.564 0.000) 10.697 2.185 ( 4.073 -12.765 0.000) 13.399 2.185 ( 12.765 -4.073 0.000) 13.399 2.422 ( 2.960 -12.478 0.000) 12.825 2.422 ( 12.478 -2.960 0.000) 12.825 4.073 ( 1.339 -1.402 0.000) 1.939 4.073 ( 1.402 -1.339 0.000) 1.939 4.428 ( -0.098 -0.557 0.000) 0.566 4.428 ( 0.557 0.098 0.000) 0.566 4.974 ( -6.984 2.617 -0.000) 7.459 4.974 ( -2.617 6.984 -0.000) 7.459 5.266 ( -6.660 -4.053 0.000) 7.796 5.266 ( 4.053 6.660 0.000) 7.796 5.401 ( 1.558 -1.681 0.000) 2.292 5.401 ( 1.681 -1.558 0.000) 2.292 5.662 ( 0.022 -9.774 0.000) 9.774 5.662 ( 9.774 -0.022 0.000) 9.774 6.447 ( 17.290 -20.189 0.000) 26.580 6.447 ( 20.189 -17.290 0.000) 26.580 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 -3.637 0.000) 3.637 1.348 ( -0.000 -27.540 0.000) 27.540 1.773 ( -0.000 -3.613 0.000) 3.613 1.801 ( -0.000 -8.474 0.000) 8.474 1.803 ( -0.000 -8.539 0.000) 8.539 1.821 ( -0.000 -6.605 0.000) 6.605 2.039 ( -0.000 -1.271 0.000) 1.271 2.159 ( -0.000 -10.890 0.000) 10.890 2.304 ( -0.000 -4.817 0.000) 4.817 2.396 ( -0.000 -15.161 0.000) 15.161 4.054 ( -0.000 -0.969 0.000) 0.969 4.063 ( -0.000 -1.910 0.000) 1.910 4.413 ( 0.000 1.039 -0.000) 1.039 4.439 ( -0.000 -1.497 0.000) 1.497 5.001 ( 0.000 5.475 -0.000) 5.475 5.037 ( -0.000 -0.138 0.000) 0.138 5.310 ( 0.000 15.154 -0.000) 15.154 5.363 ( -0.000 -2.076 0.000) 2.076 5.381 ( -0.000 -0.532 0.000) 0.532 5.392 ( -0.000 -0.563 0.000) 0.563 5.477 ( -0.000 -0.870 0.000) 0.870 5.706 ( 0.000 0.273 -0.000) 0.273 6.130 ( -0.000 -24.294 0.000) 24.294 6.304 ( -0.000 -29.050 0.000) 29.050 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -0.000 -0.000 -0.000) 0.000 1.008 ( -0.000 -0.000 -0.000) 0.000 1.711 ( -0.000 -0.000 -0.000) 0.000 1.711 ( -0.000 -0.000 -0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 2.039 ( -0.000 -0.000 -9.019) 9.019 2.039 ( 0.000 0.000 9.019) 9.019 2.254 ( -0.000 -0.000 -0.000) 0.000 2.254 ( -0.000 -0.000 -0.000) 0.000 4.043 ( -0.000 -0.000 -6.856) 6.856 4.043 ( 0.000 0.000 6.856) 6.856 4.424 ( -0.000 -0.000 -5.512) 5.512 4.424 ( 0.000 0.000 5.512) 5.512 5.036 ( -0.000 -0.000 -0.000) 0.000 5.036 ( -0.000 -0.000 -0.000) 0.000 5.376 ( -0.000 -0.000 -0.000) 0.000 5.376 ( -0.000 -0.000 -0.000) 0.000 5.469 ( -0.000 -0.000 -0.000) 0.000 5.469 ( -0.000 -0.000 -0.000) 0.000 5.709 ( -0.000 -0.000 -0.000) 0.000 5.709 ( -0.000 -0.000 -0.000) 0.000 5.772 ( -0.000 -0.000 -26.147) 26.147 5.772 ( 0.000 0.000 26.147) 26.147 =================== 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 10.0 809.133 809.133 593.381 0.000 0.000 0.000 3/15552 20.0 202.662 202.662 111.100 -0.000 0.000 0.000 3/15552 30.0 91.782 91.782 37.886 -0.000 0.000 0.000 3/15552 40.0 52.159 52.159 18.782 -0.000 0.000 0.000 3/15552 50.0 33.824 33.824 11.606 -0.000 0.000 0.000 3/15552 60.0 24.135 24.135 8.159 -0.000 0.000 0.000 3/15552 70.0 18.475 18.475 6.225 -0.000 0.000 0.000 3/15552 80.0 14.884 14.884 5.017 -0.000 0.000 0.000 3/15552 90.0 12.447 12.447 4.200 -0.000 0.000 0.000 3/15552 100.0 10.700 10.700 3.616 -0.000 0.000 0.000 3/15552 110.0 9.393 9.393 3.178 -0.000 0.000 0.000 3/15552 120.0 8.380 8.380 2.838 -0.000 0.000 0.000 3/15552 130.0 7.572 7.572 2.566 -0.000 0.000 0.000 3/15552 140.0 6.912 6.912 2.344 -0.000 0.000 0.000 3/15552 150.0 6.363 6.363 2.159 -0.000 0.000 0.000 3/15552 160.0 5.898 5.898 2.002 -0.000 0.000 0.000 3/15552 170.0 5.499 5.499 1.867 -0.000 0.000 0.000 3/15552 180.0 5.153 5.153 1.750 -0.000 0.000 0.000 3/15552 190.0 4.850 4.850 1.647 -0.000 0.000 0.000 3/15552 200.0 4.582 4.582 1.556 -0.000 0.000 0.000 3/15552 210.0 4.343 4.343 1.475 -0.000 0.000 0.000 3/15552 220.0 4.128 4.128 1.403 -0.000 0.000 0.000 3/15552 230.0 3.935 3.935 1.337 -0.000 0.000 0.000 3/15552 240.0 3.759 3.759 1.277 -0.000 0.000 0.000 3/15552 250.0 3.599 3.599 1.223 -0.000 0.000 0.000 3/15552 260.0 3.452 3.452 1.173 -0.000 0.000 0.000 3/15552 270.0 3.317 3.317 1.127 -0.000 0.000 0.000 3/15552 280.0 3.193 3.193 1.085 -0.000 0.000 0.000 3/15552 290.0 3.078 3.078 1.046 -0.000 0.000 0.000 3/15552 300.0 2.970 2.970 1.009 -0.000 0.000 0.000 3/15552 310.0 2.871 2.871 0.976 -0.000 0.000 0.000 3/15552 320.0 2.778 2.778 0.944 -0.000 0.000 0.000 3/15552 330.0 2.691 2.691 0.914 -0.000 0.000 0.000 3/15552 340.0 2.609 2.609 0.887 -0.000 0.000 0.000 3/15552 350.0 2.532 2.532 0.860 -0.000 0.000 0.000 3/15552 360.0 2.460 2.460 0.836 -0.000 0.000 0.000 3/15552 370.0 2.391 2.391 0.813 -0.000 0.000 0.000 3/15552 380.0 2.327 2.327 0.791 -0.000 0.000 0.000 3/15552 390.0 2.266 2.266 0.770 -0.000 0.000 0.000 3/15552 400.0 2.208 2.208 0.750 -0.000 0.000 0.000 3/15552 410.0 2.153 2.153 0.732 -0.000 0.000 0.000 3/15552 420.0 2.101 2.101 0.714 -0.000 0.000 0.000 3/15552 430.0 2.051 2.051 0.697 -0.000 0.000 0.000 3/15552 440.0 2.004 2.004 0.681 -0.000 0.000 0.000 3/15552 450.0 1.958 1.958 0.665 -0.000 0.000 0.000 3/15552 460.0 1.915 1.915 0.651 -0.000 0.000 0.000 3/15552 470.0 1.874 1.874 0.637 -0.000 0.000 0.000 3/15552 480.0 1.834 1.834 0.623 -0.000 0.000 0.000 3/15552 490.0 1.796 1.796 0.610 -0.000 0.000 0.000 3/15552 500.0 1.760 1.760 0.598 -0.000 0.000 0.000 3/15552 510.0 1.725 1.725 0.586 -0.000 0.000 0.000 3/15552 520.0 1.691 1.691 0.575 -0.000 0.000 0.000 3/15552 530.0 1.659 1.659 0.564 -0.000 0.000 0.000 3/15552 540.0 1.628 1.628 0.553 -0.000 0.000 0.000 3/15552 550.0 1.598 1.598 0.543 -0.000 0.000 0.000 3/15552 560.0 1.569 1.569 0.533 -0.000 0.000 0.000 3/15552 570.0 1.541 1.541 0.524 -0.000 0.000 0.000 3/15552 580.0 1.515 1.515 0.515 -0.000 0.000 0.000 3/15552 590.0 1.489 1.489 0.506 -0.000 0.000 0.000 3/15552 600.0 1.464 1.464 0.497 -0.000 0.000 0.000 3/15552 610.0 1.440 1.440 0.489 -0.000 0.000 0.000 3/15552 620.0 1.416 1.416 0.481 -0.000 0.000 0.000 3/15552 630.0 1.394 1.394 0.473 -0.000 0.000 0.000 3/15552 640.0 1.372 1.372 0.466 -0.000 0.000 0.000 3/15552 650.0 1.350 1.350 0.459 -0.000 0.000 0.000 3/15552 660.0 1.330 1.330 0.452 -0.000 0.000 0.000 3/15552 670.0 1.310 1.310 0.445 -0.000 0.000 0.000 3/15552 680.0 1.290 1.290 0.438 -0.000 0.000 0.000 3/15552 690.0 1.272 1.272 0.432 -0.000 0.000 0.000 3/15552 700.0 1.253 1.253 0.426 -0.000 0.000 0.000 3/15552 710.0 1.236 1.236 0.420 -0.000 0.000 0.000 3/15552 720.0 1.218 1.218 0.414 -0.000 0.000 0.000 3/15552 730.0 1.202 1.202 0.408 -0.000 0.000 0.000 3/15552 740.0 1.185 1.185 0.403 -0.000 0.000 0.000 3/15552 750.0 1.170 1.170 0.397 -0.000 0.000 0.000 3/15552 760.0 1.154 1.154 0.392 -0.000 0.000 0.000 3/15552 770.0 1.139 1.139 0.387 -0.000 0.000 0.000 3/15552 780.0 1.124 1.124 0.382 -0.000 0.000 0.000 3/15552 790.0 1.110 1.110 0.377 -0.000 0.000 0.000 3/15552 800.0 1.096 1.096 0.372 -0.000 0.000 0.000 3/15552 810.0 1.083 1.083 0.368 -0.000 0.000 0.000 3/15552 820.0 1.069 1.069 0.363 -0.000 0.000 0.000 3/15552 830.0 1.056 1.056 0.359 -0.000 0.000 0.000 3/15552 840.0 1.044 1.044 0.354 -0.000 0.000 0.000 3/15552 850.0 1.031 1.031 0.350 -0.000 0.000 0.000 3/15552 860.0 1.019 1.019 0.346 -0.000 0.000 0.000 3/15552 870.0 1.008 1.008 0.342 -0.000 0.000 0.000 3/15552 880.0 0.996 0.996 0.338 -0.000 0.000 0.000 3/15552 890.0 0.985 0.985 0.335 -0.000 0.000 0.000 3/15552 900.0 0.974 0.974 0.331 -0.000 0.000 0.000 3/15552 910.0 0.963 0.963 0.327 -0.000 0.000 0.000 3/15552 920.0 0.953 0.953 0.324 -0.000 0.000 0.000 3/15552 930.0 0.943 0.943 0.320 -0.000 0.000 0.000 3/15552 940.0 0.933 0.933 0.317 -0.000 0.000 0.000 3/15552 950.0 0.923 0.923 0.313 -0.000 0.000 0.000 3/15552 960.0 0.913 0.913 0.310 -0.000 0.000 0.000 3/15552 970.0 0.904 0.904 0.307 -0.000 0.000 0.000 3/15552 980.0 0.894 0.894 0.304 -0.000 0.000 0.000 3/15552 990.0 0.885 0.885 0.301 -0.000 0.000 0.000 3/15552 1000.0 0.876 0.876 0.298 -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 2026-01-08 09:28:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|