----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:23:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.687810685000000 2.687810685000000 5.484042320000000 b 2.687810685000000 -2.687810685000000 5.484042320000000 c 2.687810685000000 2.687810685000000 -5.484042320000000 Atomic positions (fractional): *1 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 2 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *5 S 0.49572747422349 0.99572747422349 0.50000000000000 32.065 6 S 0.00427252577651 0.50427252577651 0.50000000000000 32.065 7 S 0.74572747422349 0.74572747422349 0.00000000000000 32.065 8 S 0.25427252577651 0.25427252577651 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.375621369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.375621369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.968084640000001 Atomic positions (fractional): *1 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 1 2 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 2 3 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 1 4 Dy 0.00000000000000 0.00000000000000 0.50000000000000 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 S 0.50000000000000 0.00000000000000 0.49572747422349 32.065 > 5 10 S 0.50000000000000 0.00000000000000 0.00427252577651 32.065 > 6 11 S 0.50000000000000 0.50000000000000 0.24572747422349 32.065 > 7 12 S 0.00000000000000 0.00000000000000 0.25427252577651 32.065 > 8 13 S 0.00000000000000 0.50000000000000 0.99572747422349 32.065 > 5 14 S 0.00000000000000 0.50000000000000 0.50427252577651 32.065 > 6 15 S 0.00000000000000 0.00000000000000 0.74572747422349 32.065 > 7 16 S 0.50000000000000 0.50000000000000 0.75427252577651 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.126864110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.126864110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.968084640000001 Atomic positions (fractional): *1 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 1 3 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 1 4 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 1 5 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 1 6 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 1 7 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 1 8 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 1 9 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 1 10 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 2 11 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 2 12 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 2 13 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 2 14 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 2 15 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 2 16 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 2 17 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 2 18 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 2 19 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 1 20 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 1 21 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 1 22 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 1 23 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 1 24 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 1 25 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 1 26 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 1 27 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 1 28 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 2 29 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 2 30 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 2 31 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 2 32 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 2 33 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 2 34 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 2 35 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 2 36 Dy 0.66666666666667 0.66666666666667 0.50000000000000 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 S 0.16666666666667 0.00000000000000 0.49572747422349 32.065 > 5 74 S 0.50000000000000 0.00000000000000 0.49572747422349 32.065 > 5 75 S 0.83333333333333 0.00000000000000 0.49572747422349 32.065 > 5 76 S 0.16666666666667 0.33333333333333 0.49572747422349 32.065 > 5 77 S 0.50000000000000 0.33333333333333 0.49572747422349 32.065 > 5 78 S 0.83333333333333 0.33333333333333 0.49572747422349 32.065 > 5 79 S 0.16666666666667 0.66666666666667 0.49572747422349 32.065 > 5 80 S 0.50000000000000 0.66666666666667 0.49572747422349 32.065 > 5 81 S 0.83333333333333 0.66666666666667 0.49572747422349 32.065 > 5 82 S 0.16666666666667 0.00000000000000 0.00427252577651 32.065 > 6 83 S 0.50000000000000 0.00000000000000 0.00427252577651 32.065 > 6 84 S 0.83333333333333 0.00000000000000 0.00427252577651 32.065 > 6 85 S 0.16666666666667 0.33333333333333 0.00427252577651 32.065 > 6 86 S 0.50000000000000 0.33333333333333 0.00427252577651 32.065 > 6 87 S 0.83333333333333 0.33333333333333 0.00427252577651 32.065 > 6 88 S 0.16666666666667 0.66666666666667 0.00427252577651 32.065 > 6 89 S 0.50000000000000 0.66666666666667 0.00427252577651 32.065 > 6 90 S 0.83333333333333 0.66666666666667 0.00427252577651 32.065 > 6 91 S 0.16666666666667 0.16666666666667 0.24572747422349 32.065 > 7 92 S 0.50000000000000 0.16666666666667 0.24572747422349 32.065 > 7 93 S 0.83333333333333 0.16666666666667 0.24572747422349 32.065 > 7 94 S 0.16666666666667 0.50000000000000 0.24572747422349 32.065 > 7 95 S 0.50000000000000 0.50000000000000 0.24572747422349 32.065 > 7 96 S 0.83333333333333 0.50000000000000 0.24572747422349 32.065 > 7 97 S 0.16666666666667 0.83333333333333 0.24572747422349 32.065 > 7 98 S 0.50000000000000 0.83333333333333 0.24572747422349 32.065 > 7 99 S 0.83333333333333 0.83333333333333 0.24572747422349 32.065 > 7 100 S 0.00000000000000 0.00000000000000 0.25427252577651 32.065 > 8 101 S 0.33333333333333 0.00000000000000 0.25427252577651 32.065 > 8 102 S 0.66666666666667 0.00000000000000 0.25427252577651 32.065 > 8 103 S 0.00000000000000 0.33333333333333 0.25427252577651 32.065 > 8 104 S 0.33333333333333 0.33333333333333 0.25427252577651 32.065 > 8 105 S 0.66666666666667 0.33333333333333 0.25427252577651 32.065 > 8 106 S 0.00000000000000 0.66666666666667 0.25427252577651 32.065 > 8 107 S 0.33333333333333 0.66666666666667 0.25427252577651 32.065 > 8 108 S 0.66666666666667 0.66666666666667 0.25427252577651 32.065 > 8 109 S 0.00000000000000 0.16666666666667 0.99572747422349 32.065 > 5 110 S 0.33333333333333 0.16666666666667 0.99572747422349 32.065 > 5 111 S 0.66666666666667 0.16666666666667 0.99572747422349 32.065 > 5 112 S 0.00000000000000 0.50000000000000 0.99572747422349 32.065 > 5 113 S 0.33333333333333 0.50000000000000 0.99572747422349 32.065 > 5 114 S 0.66666666666667 0.50000000000000 0.99572747422349 32.065 > 5 115 S 0.00000000000000 0.83333333333333 0.99572747422349 32.065 > 5 116 S 0.33333333333333 0.83333333333333 0.99572747422349 32.065 > 5 117 S 0.66666666666667 0.83333333333333 0.99572747422349 32.065 > 5 118 S 0.00000000000000 0.16666666666667 0.50427252577651 32.065 > 6 119 S 0.33333333333333 0.16666666666667 0.50427252577651 32.065 > 6 120 S 0.66666666666667 0.16666666666667 0.50427252577651 32.065 > 6 121 S 0.00000000000000 0.50000000000000 0.50427252577651 32.065 > 6 122 S 0.33333333333333 0.50000000000000 0.50427252577651 32.065 > 6 123 S 0.66666666666667 0.50000000000000 0.50427252577651 32.065 > 6 124 S 0.00000000000000 0.83333333333333 0.50427252577651 32.065 > 6 125 S 0.33333333333333 0.83333333333333 0.50427252577651 32.065 > 6 126 S 0.66666666666667 0.83333333333333 0.50427252577651 32.065 > 6 127 S 0.00000000000000 0.00000000000000 0.74572747422349 32.065 > 7 128 S 0.33333333333333 0.00000000000000 0.74572747422349 32.065 > 7 129 S 0.66666666666667 0.00000000000000 0.74572747422349 32.065 > 7 130 S 0.00000000000000 0.33333333333333 0.74572747422349 32.065 > 7 131 S 0.33333333333333 0.33333333333333 0.74572747422349 32.065 > 7 132 S 0.66666666666667 0.33333333333333 0.74572747422349 32.065 > 7 133 S 0.00000000000000 0.66666666666667 0.74572747422349 32.065 > 7 134 S 0.33333333333333 0.66666666666667 0.74572747422349 32.065 > 7 135 S 0.66666666666667 0.66666666666667 0.74572747422349 32.065 > 7 136 S 0.16666666666667 0.16666666666667 0.75427252577651 32.065 > 8 137 S 0.50000000000000 0.16666666666667 0.75427252577651 32.065 > 8 138 S 0.83333333333333 0.16666666666667 0.75427252577651 32.065 > 8 139 S 0.16666666666667 0.50000000000000 0.75427252577651 32.065 > 8 140 S 0.50000000000000 0.50000000000000 0.75427252577651 32.065 > 8 141 S 0.83333333333333 0.50000000000000 0.75427252577651 32.065 > 8 142 S 0.16666666666667 0.83333333333333 0.75427252577651 32.065 > 8 143 S 0.50000000000000 0.83333333333333 0.75427252577651 32.065 > 8 144 S 0.83333333333333 0.83333333333333 0.75427252577651 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6449164 0.0000000 0.0000000 0.0000000 6.6449164 0.0000000 0.0000000 0.0000000 6.2015054 -------------------------- Born effective charges -------------------------- 1 Dy 4.3888848 0.0000000 0.0000000 0.0000000 4.3888848 0.0000000 0.0000000 0.0000000 3.6567438 2 Dy 4.3888848 0.0000000 0.0000000 0.0000000 4.3888848 0.0000000 0.0000000 0.0000000 3.6567438 3 Li 1.1861466 0.0000000 0.0000000 0.0000000 1.1861466 0.0000000 0.0000000 0.0000000 1.3019135 4 Li 1.1861466 0.0000000 0.0000000 0.0000000 1.1861466 0.0000000 0.0000000 0.0000000 1.3019135 5 S -3.8284920 0.0000000 0.0000000 0.0000000 -1.7465394 0.0000000 0.0000000 0.0000000 -2.4793286 6 S -1.7465394 0.0000000 0.0000000 0.0000000 -3.8284920 0.0000000 0.0000000 0.0000000 -2.4793286 7 S -1.7465394 0.0000000 0.0000000 0.0000000 -3.8284920 0.0000000 0.0000000 0.0000000 -2.4793286 8 S -3.8284920 0.0000000 0.0000000 0.0000000 -1.7465394 0.0000000 0.0000000 0.0000000 -2.4793286 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.357 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.365 --------------------------------- 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 09:23:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:23:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.687810685000000 2.687810685000000 5.484042320000000 b 2.687810685000000 -2.687810685000000 5.484042320000000 c 2.687810685000000 2.687810685000000 -5.484042320000000 Atomic positions (fractional): 1 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 2 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 S 0.49572747422349 0.99572747422349 0.50000000000000 32.065 6 S 0.00427252577651 0.50427252577651 0.50000000000000 32.065 7 S 0.74572747422349 0.74572747422349 0.00000000000000 32.065 8 S 0.25427252577651 0.25427252577651 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.126864110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.126864110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.968084640000001 Atomic positions (fractional): 1 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 1 3 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 1 4 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 1 5 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 1 6 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 1 7 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 1 8 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 1 9 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 1 10 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 10 11 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 10 12 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 10 13 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 10 14 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 10 15 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 10 16 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 10 17 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 10 18 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 10 19 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 1 20 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 1 21 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 1 22 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 1 23 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 1 24 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 1 25 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 1 26 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 1 27 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 1 28 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 10 29 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 10 30 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 10 31 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 10 32 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 10 33 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 10 34 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 10 35 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 10 36 Dy 0.66666666666667 0.66666666666667 0.50000000000000 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 S 0.16666666666667 0.00000000000000 0.49572747422349 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.49572747422349 32.065 > 73 75 S 0.83333333333333 0.00000000000000 0.49572747422349 32.065 > 73 76 S 0.16666666666667 0.33333333333333 0.49572747422349 32.065 > 73 77 S 0.50000000000000 0.33333333333333 0.49572747422349 32.065 > 73 78 S 0.83333333333333 0.33333333333333 0.49572747422349 32.065 > 73 79 S 0.16666666666667 0.66666666666667 0.49572747422349 32.065 > 73 80 S 0.50000000000000 0.66666666666667 0.49572747422349 32.065 > 73 81 S 0.83333333333333 0.66666666666667 0.49572747422349 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.00427252577651 32.065 > 82 83 S 0.50000000000000 0.00000000000000 0.00427252577651 32.065 > 82 84 S 0.83333333333333 0.00000000000000 0.00427252577651 32.065 > 82 85 S 0.16666666666667 0.33333333333333 0.00427252577651 32.065 > 82 86 S 0.50000000000000 0.33333333333333 0.00427252577651 32.065 > 82 87 S 0.83333333333333 0.33333333333333 0.00427252577651 32.065 > 82 88 S 0.16666666666667 0.66666666666667 0.00427252577651 32.065 > 82 89 S 0.50000000000000 0.66666666666667 0.00427252577651 32.065 > 82 90 S 0.83333333333333 0.66666666666667 0.00427252577651 32.065 > 82 91 S 0.16666666666667 0.16666666666667 0.24572747422349 32.065 > 91 92 S 0.50000000000000 0.16666666666667 0.24572747422349 32.065 > 91 93 S 0.83333333333333 0.16666666666667 0.24572747422349 32.065 > 91 94 S 0.16666666666667 0.50000000000000 0.24572747422349 32.065 > 91 95 S 0.50000000000000 0.50000000000000 0.24572747422349 32.065 > 91 96 S 0.83333333333333 0.50000000000000 0.24572747422349 32.065 > 91 97 S 0.16666666666667 0.83333333333333 0.24572747422349 32.065 > 91 98 S 0.50000000000000 0.83333333333333 0.24572747422349 32.065 > 91 99 S 0.83333333333333 0.83333333333333 0.24572747422349 32.065 > 91 100 S 0.00000000000000 0.00000000000000 0.25427252577651 32.065 > 100 101 S 0.33333333333333 0.00000000000000 0.25427252577651 32.065 > 100 102 S 0.66666666666667 0.00000000000000 0.25427252577651 32.065 > 100 103 S 0.00000000000000 0.33333333333333 0.25427252577651 32.065 > 100 104 S 0.33333333333333 0.33333333333333 0.25427252577651 32.065 > 100 105 S 0.66666666666667 0.33333333333333 0.25427252577651 32.065 > 100 106 S 0.00000000000000 0.66666666666667 0.25427252577651 32.065 > 100 107 S 0.33333333333333 0.66666666666667 0.25427252577651 32.065 > 100 108 S 0.66666666666667 0.66666666666667 0.25427252577651 32.065 > 100 109 S 0.00000000000000 0.16666666666667 0.99572747422349 32.065 > 73 110 S 0.33333333333333 0.16666666666667 0.99572747422349 32.065 > 73 111 S 0.66666666666667 0.16666666666667 0.99572747422349 32.065 > 73 112 S 0.00000000000000 0.50000000000000 0.99572747422349 32.065 > 73 113 S 0.33333333333333 0.50000000000000 0.99572747422349 32.065 > 73 114 S 0.66666666666667 0.50000000000000 0.99572747422349 32.065 > 73 115 S 0.00000000000000 0.83333333333333 0.99572747422349 32.065 > 73 116 S 0.33333333333333 0.83333333333333 0.99572747422349 32.065 > 73 117 S 0.66666666666667 0.83333333333333 0.99572747422349 32.065 > 73 118 S 0.00000000000000 0.16666666666667 0.50427252577651 32.065 > 82 119 S 0.33333333333333 0.16666666666667 0.50427252577651 32.065 > 82 120 S 0.66666666666667 0.16666666666667 0.50427252577651 32.065 > 82 121 S 0.00000000000000 0.50000000000000 0.50427252577651 32.065 > 82 122 S 0.33333333333333 0.50000000000000 0.50427252577651 32.065 > 82 123 S 0.66666666666667 0.50000000000000 0.50427252577651 32.065 > 82 124 S 0.00000000000000 0.83333333333333 0.50427252577651 32.065 > 82 125 S 0.33333333333333 0.83333333333333 0.50427252577651 32.065 > 82 126 S 0.66666666666667 0.83333333333333 0.50427252577651 32.065 > 82 127 S 0.00000000000000 0.00000000000000 0.74572747422349 32.065 > 91 128 S 0.33333333333333 0.00000000000000 0.74572747422349 32.065 > 91 129 S 0.66666666666667 0.00000000000000 0.74572747422349 32.065 > 91 130 S 0.00000000000000 0.33333333333333 0.74572747422349 32.065 > 91 131 S 0.33333333333333 0.33333333333333 0.74572747422349 32.065 > 91 132 S 0.66666666666667 0.33333333333333 0.74572747422349 32.065 > 91 133 S 0.00000000000000 0.66666666666667 0.74572747422349 32.065 > 91 134 S 0.33333333333333 0.66666666666667 0.74572747422349 32.065 > 91 135 S 0.66666666666667 0.66666666666667 0.74572747422349 32.065 > 91 136 S 0.16666666666667 0.16666666666667 0.75427252577651 32.065 > 100 137 S 0.50000000000000 0.16666666666667 0.75427252577651 32.065 > 100 138 S 0.83333333333333 0.16666666666667 0.75427252577651 32.065 > 100 139 S 0.16666666666667 0.50000000000000 0.75427252577651 32.065 > 100 140 S 0.50000000000000 0.50000000000000 0.75427252577651 32.065 > 100 141 S 0.83333333333333 0.50000000000000 0.75427252577651 32.065 > 100 142 S 0.16666666666667 0.83333333333333 0.75427252577651 32.065 > 100 143 S 0.50000000000000 0.83333333333333 0.75427252577651 32.065 > 100 144 S 0.83333333333333 0.83333333333333 0.75427252577651 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6449164 0.0000000 0.0000000 0.0000000 6.6449164 0.0000000 0.0000000 0.0000000 6.2015054 -------------------------- Born effective charges -------------------------- 1 Dy 4.3888848 0.0000000 0.0000000 0.0000000 4.3888848 0.0000000 0.0000000 0.0000000 3.6567438 2 Dy 4.3888848 0.0000000 0.0000000 0.0000000 4.3888848 0.0000000 0.0000000 0.0000000 3.6567438 3 Li 1.1861466 0.0000000 0.0000000 0.0000000 1.1861466 0.0000000 0.0000000 0.0000000 1.3019135 4 Li 1.1861466 0.0000000 0.0000000 0.0000000 1.1861466 0.0000000 0.0000000 0.0000000 1.3019135 5 S -3.8284920 0.0000000 0.0000000 0.0000000 -1.7465394 0.0000000 0.0000000 0.0000000 -2.4793286 6 S -1.7465394 0.0000000 0.0000000 0.0000000 -3.8284920 0.0000000 0.0000000 0.0000000 -2.4793286 7 S -1.7465394 0.0000000 0.0000000 0.0000000 -3.8284920 0.0000000 0.0000000 0.0000000 -2.4793286 8 S -3.8284920 0.0000000 0.0000000 0.0000000 -1.7465394 0.0000000 0.0000000 0.0000000 -2.4793286 ---------------------------------------------------------------------------- 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 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:23:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:23:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.687810685000000 2.687810685000000 5.484042320000000 b 2.687810685000000 -2.687810685000000 5.484042320000000 c 2.687810685000000 2.687810685000000 -5.484042320000000 Atomic positions (fractional): 1 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 2 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 S 0.49572747422349 0.99572747422349 0.50000000000000 32.065 6 S 0.00427252577651 0.50427252577651 0.50000000000000 32.065 7 S 0.74572747422349 0.74572747422349 0.00000000000000 32.065 8 S 0.25427252577651 0.25427252577651 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.126864110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.126864110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.968084640000001 Atomic positions (fractional): 1 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 1 3 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 1 4 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 1 5 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 1 6 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 1 7 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 1 8 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 1 9 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 1 10 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 10 11 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 10 12 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 10 13 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 10 14 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 10 15 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 10 16 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 10 17 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 10 18 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 10 19 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 1 20 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 1 21 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 1 22 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 1 23 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 1 24 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 1 25 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 1 26 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 1 27 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 1 28 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 10 29 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 10 30 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 10 31 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 10 32 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 10 33 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 10 34 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 10 35 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 10 36 Dy 0.66666666666667 0.66666666666667 0.50000000000000 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 S 0.16666666666667 0.00000000000000 0.49572747422349 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.49572747422349 32.065 > 73 75 S 0.83333333333333 0.00000000000000 0.49572747422349 32.065 > 73 76 S 0.16666666666667 0.33333333333333 0.49572747422349 32.065 > 73 77 S 0.50000000000000 0.33333333333333 0.49572747422349 32.065 > 73 78 S 0.83333333333333 0.33333333333333 0.49572747422349 32.065 > 73 79 S 0.16666666666667 0.66666666666667 0.49572747422349 32.065 > 73 80 S 0.50000000000000 0.66666666666667 0.49572747422349 32.065 > 73 81 S 0.83333333333333 0.66666666666667 0.49572747422349 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.00427252577651 32.065 > 82 83 S 0.50000000000000 0.00000000000000 0.00427252577651 32.065 > 82 84 S 0.83333333333333 0.00000000000000 0.00427252577651 32.065 > 82 85 S 0.16666666666667 0.33333333333333 0.00427252577651 32.065 > 82 86 S 0.50000000000000 0.33333333333333 0.00427252577651 32.065 > 82 87 S 0.83333333333333 0.33333333333333 0.00427252577651 32.065 > 82 88 S 0.16666666666667 0.66666666666667 0.00427252577651 32.065 > 82 89 S 0.50000000000000 0.66666666666667 0.00427252577651 32.065 > 82 90 S 0.83333333333333 0.66666666666667 0.00427252577651 32.065 > 82 91 S 0.16666666666667 0.16666666666667 0.24572747422349 32.065 > 91 92 S 0.50000000000000 0.16666666666667 0.24572747422349 32.065 > 91 93 S 0.83333333333333 0.16666666666667 0.24572747422349 32.065 > 91 94 S 0.16666666666667 0.50000000000000 0.24572747422349 32.065 > 91 95 S 0.50000000000000 0.50000000000000 0.24572747422349 32.065 > 91 96 S 0.83333333333333 0.50000000000000 0.24572747422349 32.065 > 91 97 S 0.16666666666667 0.83333333333333 0.24572747422349 32.065 > 91 98 S 0.50000000000000 0.83333333333333 0.24572747422349 32.065 > 91 99 S 0.83333333333333 0.83333333333333 0.24572747422349 32.065 > 91 100 S 0.00000000000000 0.00000000000000 0.25427252577651 32.065 > 100 101 S 0.33333333333333 0.00000000000000 0.25427252577651 32.065 > 100 102 S 0.66666666666667 0.00000000000000 0.25427252577651 32.065 > 100 103 S 0.00000000000000 0.33333333333333 0.25427252577651 32.065 > 100 104 S 0.33333333333333 0.33333333333333 0.25427252577651 32.065 > 100 105 S 0.66666666666667 0.33333333333333 0.25427252577651 32.065 > 100 106 S 0.00000000000000 0.66666666666667 0.25427252577651 32.065 > 100 107 S 0.33333333333333 0.66666666666667 0.25427252577651 32.065 > 100 108 S 0.66666666666667 0.66666666666667 0.25427252577651 32.065 > 100 109 S 0.00000000000000 0.16666666666667 0.99572747422349 32.065 > 73 110 S 0.33333333333333 0.16666666666667 0.99572747422349 32.065 > 73 111 S 0.66666666666667 0.16666666666667 0.99572747422349 32.065 > 73 112 S 0.00000000000000 0.50000000000000 0.99572747422349 32.065 > 73 113 S 0.33333333333333 0.50000000000000 0.99572747422349 32.065 > 73 114 S 0.66666666666667 0.50000000000000 0.99572747422349 32.065 > 73 115 S 0.00000000000000 0.83333333333333 0.99572747422349 32.065 > 73 116 S 0.33333333333333 0.83333333333333 0.99572747422349 32.065 > 73 117 S 0.66666666666667 0.83333333333333 0.99572747422349 32.065 > 73 118 S 0.00000000000000 0.16666666666667 0.50427252577651 32.065 > 82 119 S 0.33333333333333 0.16666666666667 0.50427252577651 32.065 > 82 120 S 0.66666666666667 0.16666666666667 0.50427252577651 32.065 > 82 121 S 0.00000000000000 0.50000000000000 0.50427252577651 32.065 > 82 122 S 0.33333333333333 0.50000000000000 0.50427252577651 32.065 > 82 123 S 0.66666666666667 0.50000000000000 0.50427252577651 32.065 > 82 124 S 0.00000000000000 0.83333333333333 0.50427252577651 32.065 > 82 125 S 0.33333333333333 0.83333333333333 0.50427252577651 32.065 > 82 126 S 0.66666666666667 0.83333333333333 0.50427252577651 32.065 > 82 127 S 0.00000000000000 0.00000000000000 0.74572747422349 32.065 > 91 128 S 0.33333333333333 0.00000000000000 0.74572747422349 32.065 > 91 129 S 0.66666666666667 0.00000000000000 0.74572747422349 32.065 > 91 130 S 0.00000000000000 0.33333333333333 0.74572747422349 32.065 > 91 131 S 0.33333333333333 0.33333333333333 0.74572747422349 32.065 > 91 132 S 0.66666666666667 0.33333333333333 0.74572747422349 32.065 > 91 133 S 0.00000000000000 0.66666666666667 0.74572747422349 32.065 > 91 134 S 0.33333333333333 0.66666666666667 0.74572747422349 32.065 > 91 135 S 0.66666666666667 0.66666666666667 0.74572747422349 32.065 > 91 136 S 0.16666666666667 0.16666666666667 0.75427252577651 32.065 > 100 137 S 0.50000000000000 0.16666666666667 0.75427252577651 32.065 > 100 138 S 0.83333333333333 0.16666666666667 0.75427252577651 32.065 > 100 139 S 0.16666666666667 0.50000000000000 0.75427252577651 32.065 > 100 140 S 0.50000000000000 0.50000000000000 0.75427252577651 32.065 > 100 141 S 0.83333333333333 0.50000000000000 0.75427252577651 32.065 > 100 142 S 0.16666666666667 0.83333333333333 0.75427252577651 32.065 > 100 143 S 0.50000000000000 0.83333333333333 0.75427252577651 32.065 > 100 144 S 0.83333333333333 0.83333333333333 0.75427252577651 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6449164 0.0000000 0.0000000 0.0000000 6.6449164 0.0000000 0.0000000 0.0000000 6.2015054 -------------------------- Born effective charges -------------------------- 1 Dy 4.3888848 0.0000000 0.0000000 0.0000000 4.3888848 0.0000000 0.0000000 0.0000000 3.6567438 2 Dy 4.3888848 0.0000000 0.0000000 0.0000000 4.3888848 0.0000000 0.0000000 0.0000000 3.6567438 3 Li 1.1861466 0.0000000 0.0000000 0.0000000 1.1861466 0.0000000 0.0000000 0.0000000 1.3019135 4 Li 1.1861466 0.0000000 0.0000000 0.0000000 1.1861466 0.0000000 0.0000000 0.0000000 1.3019135 5 S -3.8284920 0.0000000 0.0000000 0.0000000 -1.7465394 0.0000000 0.0000000 0.0000000 -2.4793286 6 S -1.7465394 0.0000000 0.0000000 0.0000000 -3.8284920 0.0000000 0.0000000 0.0000000 -2.4793286 7 S -1.7465394 0.0000000 0.0000000 0.0000000 -3.8284920 0.0000000 0.0000000 0.0000000 -2.4793286 8 S -3.8284920 0.0000000 0.0000000 0.0000000 -1.7465394 0.0000000 0.0000000 0.0000000 -2.4793286 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (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 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.337 ( -0.000 0.000 -0.000) 0.000 2.337 ( -0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 -0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.568 ( -0.000 0.000 0.000) 0.000 3.724 ( 0.000 -0.000 0.000) 0.000 3.724 ( -0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 -0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 -0.000 -0.000) 0.000 5.949 ( 0.000 0.000 -0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 -0.000 0.000) 0.000 8.124 ( 0.000 -0.000 0.000) 0.000 8.124 ( 0.000 0.000 0.000) 0.000 8.585 ( 0.000 -0.000 0.000) 0.000 8.585 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 16.380 16.380 0.000) 23.164 1.000 ( 22.929 22.929 0.000) 32.426 1.474 ( 32.914 32.914 0.000) 46.547 2.486 ( 6.867 6.867 0.000) 9.712 2.602 ( 11.242 11.242 0.000) 15.899 3.191 ( -3.261 -3.261 0.000) 4.611 3.695 ( 3.733 3.733 0.000) 5.280 3.752 ( 0.829 0.829 0.000) 1.172 4.035 ( 13.253 13.253 0.000) 18.743 4.126 ( 5.749 5.749 0.000) 8.130 4.342 ( 1.213 1.213 0.000) 1.715 4.393 ( 2.109 2.109 0.000) 2.982 5.632 ( -0.302 -0.302 0.000) 0.427 5.964 ( 6.295 6.295 0.000) 8.902 6.105 ( 7.326 7.326 0.000) 10.360 6.335 ( 14.884 14.884 0.000) 21.050 6.393 ( 0.682 0.682 0.000) 0.964 7.061 ( -3.771 -3.771 0.000) 5.332 7.355 ( 3.635 3.635 0.000) 5.141 7.726 ( -1.398 -1.398 0.000) 1.978 8.152 ( 1.632 1.632 0.000) 2.309 8.589 ( 0.138 0.138 0.000) 0.195 8.876 ( 12.245 12.245 0.000) 17.317 11.195 ( -4.241 -4.241 0.000) 5.998 ======================= Grid point 2 (3/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 13.641 13.641 0.000) 19.291 1.847 ( 17.256 17.256 0.000) 24.403 2.627 ( 22.184 22.184 0.000) 31.373 2.852 ( 9.950 9.950 0.000) 14.072 3.071 ( -2.227 -2.227 0.000) 3.150 3.107 ( 11.683 11.683 0.000) 16.522 3.722 ( -3.161 -3.161 0.000) 4.470 3.755 ( -1.102 -1.102 0.000) 1.558 4.410 ( 2.385 2.385 0.000) 3.373 4.476 ( 10.705 10.705 0.000) 15.139 4.504 ( 2.810 2.810 0.000) 3.974 4.636 ( 13.908 13.908 0.000) 19.668 5.739 ( 5.217 5.217 0.000) 7.379 6.356 ( 11.337 11.337 0.000) 16.033 6.422 ( 0.997 0.997 0.000) 1.410 6.513 ( 11.346 11.346 0.000) 16.046 6.974 ( 0.454 0.454 0.000) 0.642 7.074 ( 19.866 19.866 0.000) 28.094 7.568 ( 6.164 6.164 0.000) 8.717 7.701 ( 1.109 1.109 0.000) 1.568 8.287 ( 4.929 4.929 0.000) 6.970 8.587 ( -0.325 -0.325 0.000) 0.459 9.446 ( 13.999 13.999 0.000) 19.798 11.019 ( -3.662 -3.662 0.000) 5.178 ======================= Grid point 3 (4/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 10.003 10.003 0.000) 14.147 2.335 ( 5.523 5.523 0.000) 7.811 3.024 ( -0.311 -0.311 0.000) 0.439 3.211 ( 5.009 5.009 0.000) 7.084 3.311 ( 11.526 11.526 0.000) 16.300 3.501 ( 7.103 7.103 0.000) 10.045 3.514 ( -4.314 -4.314 0.000) 6.100 3.665 ( -1.805 -1.805 0.000) 2.553 4.539 ( 3.407 3.407 0.000) 4.819 4.605 ( 2.035 2.035 0.000) 2.878 4.925 ( 9.690 9.690 0.000) 13.704 5.087 ( 7.495 7.495 0.000) 10.599 6.026 ( 8.161 8.161 0.000) 11.541 6.507 ( 3.341 3.341 0.000) 4.724 6.695 ( 3.130 3.130 0.000) 4.427 6.825 ( 2.221 2.221 0.000) 3.141 7.232 ( 11.897 11.897 0.000) 16.825 7.807 ( 4.672 4.672 0.000) 6.607 7.871 ( 17.256 17.256 0.000) 24.403 7.911 ( 9.199 9.199 0.000) 13.009 8.510 ( 4.804 4.804 0.000) 6.794 8.562 ( -0.768 -0.768 0.000) 1.085 9.970 ( 11.103 11.103 0.000) 15.702 10.884 ( -3.492 -3.492 0.000) 4.938 ======================= Grid point 4 (5/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 6.569 6.569 0.000) 9.289 2.361 ( -2.858 -2.858 0.000) 4.042 2.998 ( -0.272 -0.272 0.000) 0.385 3.096 ( -5.120 -5.120 0.000) 7.241 3.593 ( 3.589 3.589 0.000) 5.076 3.631 ( 4.349 4.349 0.000) 6.151 3.656 ( 0.259 0.259 0.000) 0.367 3.685 ( 1.669 1.669 0.000) 2.361 4.651 ( 1.652 1.652 0.000) 2.336 4.667 ( 0.772 0.772 0.000) 1.091 5.210 ( 3.965 3.965 0.000) 5.608 5.263 ( 1.330 1.330 0.000) 1.880 6.370 ( 7.955 7.955 0.000) 11.250 6.641 ( -4.626 -4.626 0.000) 6.542 6.678 ( 4.320 4.320 0.000) 6.109 6.817 ( -2.033 -2.033 0.000) 2.874 7.699 ( 8.858 8.858 0.000) 12.527 7.899 ( -0.838 -0.838 0.000) 1.185 8.300 ( 7.283 7.283 0.000) 10.299 8.385 ( 5.762 5.762 0.000) 8.149 8.543 ( 0.718 0.718 0.000) 1.015 8.615 ( -0.068 -0.068 0.000) 0.096 10.372 ( 8.577 8.577 0.000) 12.130 10.685 ( -6.359 -6.359 0.000) 8.993 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.000 16.444 6.393) 17.642 1.120 ( -0.000 17.409 13.491) 22.024 2.186 ( -0.000 38.160 2.363) 38.233 2.412 ( -0.000 3.400 -0.921) 3.523 2.938 ( -0.000 21.580 0.621) 21.589 3.306 ( 0.000 -0.490 -4.575) 4.602 3.578 ( -0.000 11.585 0.929) 11.622 3.893 ( 0.000 9.253 -5.962) 11.007 4.062 ( 0.000 7.449 -5.301) 9.143 4.116 ( -0.000 14.438 -0.916) 14.467 4.470 ( -0.000 7.282 1.594) 7.455 4.754 ( -0.000 7.492 -1.016) 7.561 5.812 ( -0.000 4.659 8.432) 9.633 5.877 ( -0.000 1.553 0.073) 1.555 6.003 ( -0.000 2.307 -0.303) 2.327 6.443 ( -0.000 6.529 -1.012) 6.607 6.672 ( -0.000 11.271 3.983) 11.954 6.982 ( 0.000 -0.064 -3.758) 3.759 7.416 ( -0.000 4.035 2.155) 4.575 7.736 ( -0.000 -2.421 1.748) 2.986 8.027 ( 0.000 -2.807 -2.548) 3.791 8.568 ( -0.000 -1.367 1.555) 2.071 9.136 ( -0.000 20.938 0.519) 20.944 10.934 ( 0.000 0.555 -17.494) 17.503 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 5.830 14.474 6.423) 16.874 1.616 ( 25.164 9.188 3.257) 26.986 2.619 ( 11.756 4.528 -1.971) 12.751 2.789 ( 5.343 10.618 -0.776) 11.912 3.284 ( -4.932 8.722 -2.413) 10.306 3.337 ( -2.292 15.325 1.006) 15.528 3.811 ( -2.428 4.974 -3.061) 6.325 3.908 ( -10.359 4.656 -0.233) 11.359 4.289 ( 12.001 7.201 -1.622) 14.089 4.577 ( 2.792 7.102 3.240) 8.290 4.606 ( 7.603 9.605 0.495) 12.260 4.779 ( -9.449 6.961 -2.568) 12.014 5.816 ( -0.729 4.907 2.372) 5.499 6.156 ( 14.602 2.644 1.702) 14.937 6.351 ( 19.696 5.789 1.409) 20.578 6.547 ( 0.042 5.495 -0.193) 5.498 6.872 ( 5.136 1.071 -4.502) 6.913 7.221 ( 5.945 16.632 -1.335) 17.713 7.549 ( 5.889 2.335 2.672) 6.876 7.697 ( 0.693 0.846 -0.436) 1.177 8.096 ( 11.146 -2.756 -0.924) 11.519 8.554 ( 0.707 -0.919 0.425) 1.235 9.610 ( 5.333 17.464 1.461) 18.318 10.865 ( 0.447 -5.726 -6.335) 8.551 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 6.742 8.821 2.944) 11.486 2.223 ( 16.921 2.537 2.129) 17.242 2.950 ( 11.119 0.490 -3.617) 11.703 3.036 ( 14.405 2.501 -2.472) 14.828 3.307 ( -8.538 3.459 0.390) 9.220 3.416 ( -5.187 -2.132 -1.771) 5.881 3.715 ( -6.334 1.449 0.892) 6.558 3.826 ( -5.028 3.043 -2.286) 6.306 4.585 ( -0.299 1.930 3.420) 3.939 4.616 ( 1.337 1.072 1.856) 2.526 4.859 ( 9.762 3.893 -0.418) 10.518 5.003 ( 11.318 2.542 -0.110) 11.601 6.006 ( 8.014 5.204 1.115) 9.620 6.435 ( 8.636 0.633 -0.746) 8.692 6.651 ( 1.470 1.495 -1.145) 2.388 6.781 ( 8.657 0.534 1.242) 8.762 7.106 ( 17.207 1.743 3.250) 17.598 7.627 ( 8.767 0.495 -1.418) 8.895 7.770 ( 12.340 5.080 -3.710) 13.851 7.915 ( 11.238 7.276 0.826) 13.413 8.322 ( 13.419 -1.888 -0.390) 13.557 8.547 ( 0.021 -0.445 -0.004) 0.445 10.027 ( 7.326 9.642 0.865) 12.140 10.749 ( 1.325 -7.528 -1.509) 7.791 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 6.403 2.433 -0.391) 6.861 2.371 ( 0.347 -1.537 4.345) 4.622 3.111 ( -4.853 -1.794 -2.351) 5.683 3.196 ( -6.770 1.410 0.435) 6.929 3.242 ( 11.916 -1.628 -5.570) 13.254 3.384 ( 10.271 0.010 -7.335) 12.621 3.636 ( 1.700 -5.390 4.349) 7.131 3.774 ( -0.159 -3.309 2.026) 3.883 4.597 ( 3.474 -2.946 2.320) 5.111 4.625 ( 2.440 -2.678 1.942) 4.111 5.100 ( 9.317 -2.607 -0.232) 9.678 5.174 ( 6.905 -3.605 1.356) 7.906 6.306 ( 10.554 3.651 0.068) 11.168 6.536 ( 2.313 -5.483 -2.373) 6.407 6.650 ( 1.385 -0.962 -1.020) 1.971 6.818 ( 0.279 -1.623 2.379) 2.893 7.491 ( 18.388 -4.370 4.366) 19.398 7.692 ( 8.889 -10.515 4.553) 14.502 8.104 ( 12.378 -1.762 -8.924) 15.361 8.252 ( 10.558 -0.661 -0.610) 10.596 8.500 ( 6.531 -1.804 0.175) 6.777 8.539 ( -0.054 -0.382 0.112) 0.402 10.302 ( 8.853 0.320 -2.347) 9.164 10.606 ( -0.051 -6.535 3.301) 7.321 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -12.322 12.322 16.850) 24.240 1.076 ( -21.208 21.208 7.769) 30.983 1.534 ( -28.937 28.937 7.262) 41.562 2.499 ( -8.070 8.070 1.405) 11.499 2.576 ( -10.535 10.535 -2.734) 15.148 3.180 ( 3.085 -3.085 -1.256) 4.540 3.660 ( -5.793 5.793 -9.625) 12.640 3.667 ( -4.376 4.376 -3.139) 6.940 3.891 ( -9.587 9.587 -5.809) 14.751 4.031 ( -13.116 13.116 -0.296) 18.552 4.385 ( -2.354 2.354 -0.909) 3.451 4.608 ( 7.387 -7.387 7.991) 13.153 5.703 ( 2.280 -2.280 5.759) 6.600 5.957 ( -5.984 5.984 -0.628) 8.486 6.108 ( -7.548 7.548 0.221) 10.677 6.248 ( -11.437 11.437 -4.227) 16.718 6.625 ( 5.443 -5.443 16.145) 17.886 7.010 ( 2.618 -2.618 -5.154) 6.346 7.379 ( -2.905 2.905 2.996) 5.084 7.745 ( 2.201 -2.201 1.818) 3.605 8.151 ( -2.167 2.167 -0.073) 3.066 8.572 ( -0.200 0.200 -1.665) 1.689 8.888 ( -12.163 12.163 1.288) 17.250 10.861 ( -8.856 8.856 -29.533) 32.079 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.000 3.838 1.618) 4.166 1.804 ( -0.000 6.210 3.276) 7.021 2.510 ( -0.000 1.098 -0.372) 1.159 2.863 ( -0.000 0.951 0.348) 1.013 3.376 ( 0.000 3.561 -2.388) 4.287 3.631 ( -0.000 6.006 -2.640) 6.561 3.998 ( -0.000 4.260 1.217) 4.430 4.152 ( -0.000 5.402 -1.609) 5.637 4.217 ( -0.000 0.660 2.068) 2.171 4.513 ( -0.000 3.674 -1.139) 3.846 4.806 ( -0.000 2.453 1.021) 2.657 4.989 ( -0.000 3.441 -1.166) 3.633 5.942 ( -0.000 0.792 0.166) 0.809 6.073 ( -0.000 0.765 -0.357) 0.844 6.245 ( -0.000 4.741 8.654) 9.868 6.562 ( 0.000 -0.143 -5.560) 5.562 6.727 ( 0.000 0.961 -2.959) 3.111 7.413 ( -0.000 9.667 -1.061) 9.726 7.525 ( 0.000 -3.206 1.638) 3.600 7.700 ( -0.000 0.591 0.502) 0.775 7.889 ( 0.000 -1.358 -0.774) 1.563 8.547 ( -0.000 -0.283 0.459) 0.539 9.881 ( -0.000 8.518 1.588) 8.665 10.661 ( 0.000 -2.928 -3.472) 4.542 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 21.154 -2.332 -0.308) 21.284 1.906 ( 5.222 0.767 -3.350) 6.251 2.651 ( 12.541 -1.815 -0.130) 12.672 2.848 ( 0.708 -2.160 1.319) 2.628 3.361 ( -0.441 -5.380 -0.635) 5.436 3.577 ( -6.872 -3.889 -1.695) 8.076 3.801 ( -8.989 -2.825 -0.088) 9.423 3.979 ( -10.741 -3.019 0.500) 11.169 4.480 ( 14.770 -3.006 -0.468) 15.080 4.698 ( 7.479 -4.817 2.979) 9.382 4.731 ( 2.565 -4.153 1.496) 5.106 4.811 ( -9.285 -5.111 1.216) 10.668 5.946 ( 2.633 0.220 -1.293) 2.942 6.226 ( 10.447 -1.241 1.348) 10.607 6.506 ( 14.687 -2.633 2.170) 15.079 6.606 ( 6.337 -3.404 0.604) 7.219 6.769 ( 8.044 -1.535 -2.703) 8.624 7.448 ( 5.026 -9.232 1.851) 10.673 7.592 ( 3.370 3.332 -2.192) 5.221 7.769 ( 6.097 -0.511 -1.611) 6.327 8.018 ( 12.452 0.513 0.776) 12.487 8.555 ( -0.238 0.921 -0.373) 1.022 9.960 ( 4.485 -5.530 -1.904) 7.370 10.609 ( 1.337 -3.108 3.611) 4.949 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 7.018 -6.109 -5.908) 11.022 2.263 ( 18.434 -2.470 -2.062) 18.713 2.780 ( 6.114 -6.185 2.855) 9.154 2.846 ( 9.643 -11.099 -3.578) 15.132 3.208 ( 2.763 -4.246 -0.777) 5.125 3.357 ( -2.204 -5.910 -0.574) 6.334 3.626 ( -1.512 -2.029 3.522) 4.337 3.717 ( -5.401 -5.048 0.987) 7.458 4.515 ( -0.362 -6.192 3.974) 7.367 4.549 ( 1.849 -5.546 2.639) 6.414 4.676 ( 13.100 -12.051 -1.998) 17.912 4.852 ( 13.121 -9.718 1.317) 16.381 6.049 ( 7.708 -3.054 -5.624) 10.018 6.341 ( 6.430 -3.852 1.639) 7.673 6.562 ( 1.087 -4.282 -0.214) 4.423 6.667 ( 11.187 -7.826 3.262) 14.037 7.025 ( 19.301 -7.556 4.242) 21.157 7.341 ( 9.053 -14.762 1.323) 17.367 7.683 ( 2.904 -0.657 -4.201) 5.149 7.879 ( 10.956 -7.421 -2.686) 13.502 8.325 ( 11.521 1.706 0.296) 11.651 8.544 ( -1.658 -1.168 0.438) 2.075 9.885 ( 9.596 -13.377 -5.194) 17.263 10.589 ( 4.050 -4.380 10.048) 11.685 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -10.002 13.169 4.895) 17.247 1.715 ( -7.313 16.394 7.684) 19.526 2.593 ( -5.215 10.704 -0.601) 11.922 2.768 ( -9.788 2.907 -1.390) 10.305 3.233 ( -7.814 -2.792 -2.860) 8.777 3.359 ( -14.536 -1.388 1.561) 14.685 3.757 ( -4.150 -4.644 -2.634) 6.762 3.888 ( -6.612 -8.756 -1.570) 11.084 4.295 ( -9.740 13.325 1.930) 16.617 4.577 ( -10.195 14.432 -1.081) 17.703 4.635 ( -8.126 -3.055 0.010) 8.682 4.712 ( -7.663 -8.705 -4.442) 12.419 5.870 ( -3.049 0.105 3.417) 4.581 6.181 ( -3.588 11.034 0.683) 11.623 6.377 ( -7.743 18.183 0.920) 19.785 6.546 ( -4.338 1.386 -0.246) 4.561 6.776 ( -0.889 7.803 -4.869) 9.240 7.205 ( -14.969 4.616 -0.361) 15.668 7.594 ( -1.889 5.395 2.008) 6.059 7.700 ( -0.873 0.287 0.988) 1.350 8.074 ( 2.543 12.103 -1.370) 12.443 8.564 ( 0.919 -0.291 0.696) 1.189 9.650 ( -17.411 5.532 2.967) 18.508 10.710 ( -0.424 1.852 -10.118) 10.295 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -9.597 9.597 9.914) 16.808 1.995 ( -15.937 15.937 7.065) 23.620 2.476 ( -15.579 15.579 -0.913) 22.051 2.843 ( -5.131 5.131 -8.557) 11.219 3.062 ( -12.104 12.104 5.703) 18.043 3.136 ( -2.800 2.800 0.329) 3.973 3.676 ( 0.729 -0.729 -1.993) 2.244 3.708 ( -0.307 0.307 -3.465) 3.493 4.339 ( -13.373 13.373 1.124) 18.946 4.494 ( -3.507 3.507 -1.398) 5.153 4.509 ( -1.951 1.951 -3.469) 4.433 4.622 ( -14.060 14.060 -0.857) 19.902 5.847 ( -4.090 4.090 5.877) 8.246 6.270 ( -8.767 8.767 -3.171) 12.797 6.481 ( -1.958 1.958 1.260) 3.042 6.522 ( -11.252 11.252 -1.651) 15.998 6.929 ( -13.560 13.560 -5.529) 19.957 7.023 ( -7.349 7.349 2.492) 10.688 7.650 ( -7.978 7.978 3.258) 11.744 7.676 ( 1.228 -1.228 -0.297) 1.762 8.303 ( -4.395 4.395 1.054) 6.305 8.545 ( -0.108 0.108 -1.959) 1.965 9.503 ( -14.226 14.226 3.369) 20.399 10.720 ( -3.911 3.911 -13.792) 14.860 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 -8.972 -4.414) 9.999 1.626 ( 0.000 -10.499 -9.516) 14.170 2.464 ( 0.000 -3.140 0.829) 3.247 2.744 ( 0.000 -13.212 -0.789) 13.236 3.262 ( -0.000 -5.310 3.886) 6.580 3.385 ( 0.000 -17.371 0.106) 17.371 3.840 ( 0.000 -10.504 -1.284) 10.583 3.978 ( 0.000 -10.204 4.664) 11.220 4.170 ( 0.000 -4.299 -1.863) 4.685 4.362 ( 0.000 -10.584 1.109) 10.642 4.677 ( 0.000 -9.430 0.703) 9.456 4.843 ( 0.000 -9.284 5.492) 10.786 5.914 ( 0.000 -1.687 -0.207) 1.700 6.042 ( 0.000 -2.047 0.428) 2.091 6.111 ( 0.000 -7.816 -8.600) 11.621 6.518 ( -0.000 -3.929 3.618) 5.342 6.719 ( -0.000 0.584 3.523) 3.571 7.155 ( 0.000 -14.356 0.245) 14.358 7.532 ( 0.000 -2.279 -2.391) 3.303 7.714 ( 0.000 2.152 -1.586) 2.673 7.924 ( -0.000 1.950 2.620) 3.266 8.567 ( 0.000 1.503 -1.439) 2.081 9.591 ( 0.000 -18.620 -2.715) 18.817 10.691 ( -0.000 -1.026 10.930) 10.978 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 11.572 -11.197 -9.902) 18.903 1.537 ( 20.993 -9.941 -10.507) 25.493 2.279 ( 3.732 -26.432 -3.420) 26.912 2.587 ( 15.104 -4.607 1.777) 15.890 2.955 ( 0.607 -21.132 -1.012) 21.165 3.147 ( -3.064 -2.808 1.760) 4.514 3.656 ( 3.148 -5.685 3.256) 7.268 3.730 ( -2.104 -7.988 4.638) 9.474 4.073 ( 9.175 -11.375 -0.389) 14.620 4.317 ( 14.183 -14.241 0.689) 20.110 4.462 ( 0.186 -7.448 1.646) 7.630 4.575 ( -6.727 -3.841 5.076) 9.261 5.810 ( -1.219 -2.347 -4.995) 5.652 6.076 ( 9.019 -6.384 -0.085) 11.050 6.220 ( 16.079 -6.342 1.108) 17.320 6.433 ( 3.145 -8.753 2.795) 9.712 6.748 ( 1.863 -1.166 -0.935) 2.389 6.943 ( 2.404 -7.021 1.434) 7.558 7.513 ( 4.539 -4.412 -3.064) 7.033 7.722 ( -3.050 2.271 -1.000) 3.932 8.132 ( 11.023 2.922 0.564) 11.417 8.570 ( -2.267 -0.853 0.099) 2.424 9.256 ( 9.094 -19.218 -2.674) 21.428 10.621 ( 4.794 -9.061 19.103) 21.680 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 3.940 22.702 -1.113) 23.068 1.841 ( 5.051 4.373 -3.567) 7.573 2.655 ( 1.399 12.735 0.577) 12.825 2.864 ( 0.874 0.464 0.513) 1.114 3.376 ( 4.042 -0.563 2.234) 4.653 3.564 ( 5.115 -7.125 0.080) 8.771 3.818 ( 1.316 -7.954 2.026) 8.312 3.984 ( 2.367 -11.572 0.046) 11.811 4.456 ( 5.103 14.911 -1.977) 15.883 4.718 ( 3.088 13.615 0.388) 13.967 4.750 ( 2.375 -3.468 -1.196) 4.370 4.833 ( 2.980 -10.196 1.446) 10.720 5.924 ( 1.923 1.608 -1.117) 2.744 6.228 ( 1.070 10.803 -1.126) 10.914 6.496 ( 3.336 17.531 -2.722) 18.052 6.621 ( 2.046 3.222 0.717) 3.883 6.787 ( -0.040 9.584 4.251) 10.485 7.463 ( 8.935 4.491 0.814) 10.033 7.579 ( -2.801 4.703 -0.333) 5.484 7.744 ( 2.326 5.274 -0.753) 5.814 8.031 ( -1.570 12.217 0.569) 12.331 8.548 ( -0.354 0.049 -0.300) 0.466 9.927 ( 8.358 4.299 -1.617) 9.537 10.674 ( -3.119 1.254 3.301) 4.712 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -1.233 6.613 1.767) 6.955 2.281 ( 0.178 17.251 -0.593) 17.262 2.880 ( -3.712 8.054 -1.262) 8.957 2.983 ( -2.113 13.433 4.269) 14.253 3.309 ( -4.837 -5.890 0.622) 7.647 3.375 ( 2.284 -9.077 -0.643) 9.382 3.709 ( -4.007 -1.622 -2.012) 4.768 3.798 ( -1.879 -5.214 1.478) 5.736 4.624 ( -3.288 -0.159 -1.544) 3.636 4.643 ( -3.014 -2.400 -3.079) 4.932 4.852 ( -4.374 12.662 0.916) 13.428 4.991 ( -3.617 12.260 -0.595) 12.797 6.080 ( 0.261 9.478 1.464) 9.594 6.390 ( -1.285 5.896 0.985) 6.115 6.646 ( -2.873 0.274 -0.413) 2.915 6.772 ( -2.548 8.899 -1.502) 9.377 7.149 ( -3.905 23.336 -3.660) 23.942 7.594 ( -8.325 8.820 -3.491) 12.621 7.696 ( 0.137 7.670 6.117) 9.811 7.975 ( -1.258 12.432 2.084) 12.668 8.301 ( 0.283 13.081 -0.640) 13.100 8.548 ( 0.321 -0.412 0.024) 0.523 10.086 ( -4.737 7.453 2.264) 9.117 10.647 ( -2.156 2.035 -3.719) 4.756 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -6.166 6.166 4.129) 9.648 2.450 ( -1.751 1.751 -2.489) 3.511 2.960 ( -5.838 5.838 1.983) 8.491 3.013 ( -10.014 10.014 3.358) 14.555 3.271 ( -1.601 1.601 2.381) 3.286 3.300 ( 3.733 -3.733 -1.101) 5.392 3.641 ( -1.953 1.953 -4.829) 5.563 3.695 ( -4.247 4.247 0.490) 6.027 4.559 ( -4.001 4.001 -2.463) 6.172 4.601 ( -3.282 3.282 -2.116) 5.101 4.940 ( -10.812 10.812 1.282) 15.344 5.080 ( -8.508 8.508 -1.360) 12.109 6.210 ( -6.861 6.861 6.291) 11.564 6.456 ( -4.164 4.164 -3.758) 6.986 6.572 ( -1.382 1.382 2.004) 2.799 6.832 ( -4.092 4.092 -3.172) 6.599 7.394 ( -14.307 14.307 -7.164) 21.464 7.568 ( -12.621 12.621 -4.445) 18.394 7.791 ( -6.950 6.950 9.428) 13.619 8.101 ( -9.163 9.163 3.229) 13.354 8.488 ( -3.409 3.409 -0.268) 4.829 8.521 ( -0.297 0.297 -1.001) 1.085 10.095 ( -10.023 10.023 4.789) 14.962 10.655 ( -1.834 1.834 -7.734) 8.157 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.000 -17.402 -12.591) 21.479 0.775 ( 0.000 -15.363 -21.798) 26.667 1.271 ( 0.000 -47.002 -11.632) 48.420 2.350 ( 0.000 -2.309 1.183) 2.595 2.517 ( 0.000 -16.981 0.778) 16.998 3.345 ( -0.000 1.349 8.546) 8.652 3.369 ( 0.000 -7.783 0.011) 7.783 3.682 ( -0.000 -12.493 10.249) 16.159 3.840 ( 0.000 -11.185 2.267) 11.413 3.843 ( 0.000 -10.563 0.084) 10.564 4.364 ( 0.000 -2.963 1.031) 3.138 4.753 ( -0.000 9.147 -4.559) 10.220 5.787 ( 0.000 2.500 -6.436) 6.905 5.851 ( 0.000 -0.899 0.039) 0.900 5.963 ( 0.000 -1.416 0.171) 1.427 6.155 ( 0.000 -16.740 2.451) 16.918 6.760 ( 0.000 25.106 -24.415) 35.020 7.044 ( -0.000 3.934 6.429) 7.537 7.356 ( 0.000 0.064 -6.158) 6.158 7.788 ( 0.000 2.365 -3.783) 4.461 8.074 ( -0.000 1.634 3.151) 3.550 8.594 ( 0.000 1.007 -1.935) 2.182 8.743 ( 0.000 -15.462 0.830) 15.484 10.691 ( -0.000 -31.104 41.574) 51.922 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 15.793 8.404 -11.058) 21.032 1.391 ( 12.395 28.099 -5.435) 31.188 2.255 ( 32.719 7.889 0.662) 33.663 2.591 ( 4.446 15.457 -1.045) 16.118 2.954 ( 20.569 1.451 0.746) 20.634 3.175 ( 1.999 -6.780 1.027) 7.143 3.708 ( 4.082 5.094 2.334) 6.933 3.797 ( 5.597 -5.237 2.338) 8.014 4.124 ( 9.636 8.909 6.347) 14.578 4.330 ( 14.547 14.303 0.552) 20.408 4.461 ( 4.962 -0.128 -1.992) 5.349 4.611 ( 7.082 -9.000 -1.063) 11.502 5.722 ( 3.489 -1.425 -4.171) 5.621 6.075 ( 5.186 12.596 -0.118) 13.623 6.227 ( 5.709 16.057 -0.119) 17.042 6.448 ( 4.391 0.006 -0.752) 4.455 6.737 ( 14.250 7.637 -0.113) 16.168 6.979 ( 1.874 -0.122 2.105) 2.821 7.466 ( 4.877 4.745 -1.953) 7.079 7.707 ( -1.405 -1.632 -0.572) 2.228 8.145 ( -1.767 8.474 0.621) 8.679 8.572 ( -0.611 0.319 0.148) 0.705 9.222 ( 18.862 8.186 -1.134) 20.593 10.939 ( -0.750 0.300 14.367) 14.390 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 11.852 8.963 -5.838) 15.966 2.123 ( 7.458 19.424 -3.076) 21.033 2.861 ( 9.291 11.844 5.957) 16.190 2.988 ( 1.494 8.917 2.617) 9.412 3.181 ( 8.550 1.283 -2.206) 8.922 3.349 ( 10.082 1.356 1.387) 10.267 3.678 ( 0.144 -8.094 0.122) 8.096 3.758 ( 2.170 -4.847 0.811) 5.373 4.499 ( 5.673 3.182 -1.353) 6.643 4.561 ( 3.537 3.255 -1.626) 5.075 4.717 ( 9.470 6.136 1.301) 11.359 4.879 ( 9.294 12.474 0.196) 15.557 5.885 ( 6.252 6.390 -2.072) 9.177 6.416 ( 0.962 8.858 -0.013) 8.910 6.563 ( 7.001 2.292 2.060) 7.649 6.709 ( 6.450 12.423 -1.113) 14.042 7.043 ( 3.524 11.480 -3.443) 12.492 7.422 ( 16.935 13.313 6.240) 22.427 7.702 ( 2.780 7.861 -1.160) 8.418 7.759 ( 6.727 6.254 -0.827) 9.222 8.341 ( 0.419 10.875 0.392) 10.890 8.563 ( -0.856 0.054 0.424) 0.957 9.766 ( 14.658 9.474 -1.533) 17.521 10.876 ( -4.546 0.331 4.670) 6.526 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 7.284 7.623 -3.056) 10.978 2.402 ( -0.653 2.171 -2.658) 3.493 3.057 ( 3.836 -4.596 0.387) 5.999 3.228 ( 0.947 -1.988 1.513) 2.672 3.266 ( -3.176 7.002 6.813) 10.273 3.407 ( -2.118 9.023 5.874) 10.973 3.671 ( 2.686 1.735 -3.685) 4.879 3.761 ( 3.944 -0.993 -1.427) 4.310 4.613 ( 1.421 2.861 -1.959) 3.748 4.648 ( 0.527 2.015 -1.278) 2.443 5.080 ( 4.438 9.445 -0.567) 10.451 5.192 ( 1.967 6.690 -0.756) 7.014 6.197 ( 6.652 9.658 -1.448) 11.816 6.570 ( 1.506 5.312 1.394) 5.694 6.672 ( -0.384 0.044 1.655) 1.700 6.850 ( -1.486 -0.291 -1.235) 1.954 7.486 ( 4.989 17.092 -6.426) 18.929 7.816 ( -0.719 8.403 0.542) 8.451 8.043 ( 6.819 12.878 6.091) 15.794 8.165 ( 8.525 11.747 -0.337) 14.518 8.533 ( -0.557 4.707 0.836) 4.813 8.548 ( -0.709 1.847 0.037) 1.979 10.196 ( 8.733 8.849 -0.920) 12.467 10.756 ( -6.816 -1.268 1.060) 7.014 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -2.480 2.480 -0.297) 3.520 2.338 ( 1.302 -1.302 -4.375) 4.746 3.031 ( 1.943 -1.943 1.063) 2.946 3.065 ( 3.819 -3.819 -0.781) 5.457 3.433 ( -4.497 4.497 8.718) 10.791 3.494 ( -1.534 1.534 9.890) 10.126 3.721 ( -4.537 4.537 -5.244) 8.287 3.800 ( -1.039 1.039 -4.343) 4.585 4.664 ( -2.190 2.190 -1.585) 3.479 4.673 ( -1.641 1.641 -1.821) 2.950 5.236 ( -3.363 3.363 -0.437) 4.776 5.264 ( -2.053 2.053 -1.776) 3.404 6.494 ( -2.725 2.725 0.630) 3.905 6.521 ( -1.279 1.279 -1.397) 2.286 6.700 ( -2.209 2.209 3.238) 4.499 6.792 ( 1.673 -1.673 -1.365) 2.732 7.788 ( -7.802 7.802 -3.443) 11.558 7.839 ( -5.686 5.686 -5.883) 9.963 8.295 ( -4.882 4.882 7.181) 9.962 8.379 ( -1.195 1.195 2.130) 2.719 8.559 ( -1.621 1.621 0.522) 2.352 8.568 ( -1.211 1.211 -0.152) 1.719 10.469 ( -4.508 4.508 2.384) 6.806 10.576 ( 0.578 -0.578 -3.155) 3.259 ======================= Grid point 46 (26/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.000 23.107 0.000) 23.107 0.504 ( -0.000 23.915 0.000) 23.915 1.170 ( -0.000 53.973 0.000) 53.973 2.361 ( -0.000 2.211 0.000) 2.211 2.524 ( -0.000 16.585 0.000) 16.585 3.367 ( -0.000 7.365 0.000) 7.365 3.453 ( 0.000 -7.452 -0.000) 7.452 3.787 ( -0.000 5.673 0.000) 5.673 3.845 ( -0.000 10.939 0.000) 10.939 4.108 ( -0.000 5.292 0.000) 5.292 4.335 ( -0.000 2.517 0.000) 2.517 4.460 ( -0.000 11.050 0.000) 11.050 5.663 ( 0.000 -0.693 -0.000) 0.693 5.851 ( -0.000 0.854 0.000) 0.854 5.965 ( -0.000 1.468 0.000) 1.468 6.203 ( -0.000 19.351 0.000) 19.351 6.390 ( -0.000 1.656 0.000) 1.656 7.109 ( 0.000 -5.071 -0.000) 5.071 7.315 ( -0.000 3.068 0.000) 3.068 7.750 ( 0.000 -1.187 -0.000) 1.187 8.105 ( 0.000 -1.830 -0.000) 1.830 8.575 ( 0.000 -0.876 -0.000) 0.876 8.752 ( -0.000 14.902 0.000) 14.902 11.248 ( 0.000 -4.676 -0.000) 4.676 ======================= Grid point 47 (27/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 9.463 18.757 -0.000) 21.009 1.340 ( 29.328 13.544 -0.000) 32.304 2.271 ( 10.522 36.463 0.000) 37.950 2.575 ( 13.362 3.501 -0.000) 13.813 2.965 ( 3.407 19.607 0.000) 19.901 3.184 ( -8.475 1.930 0.000) 8.692 3.732 ( 6.046 3.574 -0.000) 7.023 3.815 ( -6.184 4.427 0.000) 7.606 4.238 ( 7.440 3.967 -0.000) 8.431 4.335 ( 14.329 14.691 -0.000) 20.522 4.404 ( -1.316 4.865 0.000) 5.040 4.587 ( -8.907 12.794 0.000) 15.589 5.680 ( -0.057 4.489 0.000) 4.489 6.073 ( 14.248 4.282 -0.000) 14.878 6.225 ( 15.603 5.417 -0.000) 16.517 6.436 ( -0.928 3.913 0.000) 4.022 6.738 ( 10.289 19.962 -0.000) 22.457 7.001 ( -1.571 -0.145 0.000) 1.577 7.447 ( 4.799 4.687 -0.000) 6.708 7.702 ( -0.934 -0.797 0.000) 1.228 8.151 ( 7.420 -1.381 -0.000) 7.548 8.574 ( 1.408 -1.222 -0.000) 1.865 9.212 ( 7.852 18.709 -0.000) 20.290 11.082 ( -2.515 -6.626 -0.000) 7.087 ======================= Grid point 48 (28/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 9.507 13.196 -0.000) 16.264 2.094 ( 19.129 8.022 -0.000) 20.743 2.960 ( 10.717 5.320 -0.000) 11.965 2.981 ( 16.315 4.181 -0.000) 16.842 3.150 ( -4.108 10.696 0.000) 11.457 3.369 ( 3.637 9.917 0.000) 10.563 3.678 ( -9.602 -0.641 0.000) 9.624 3.765 ( -6.083 2.910 0.000) 6.743 4.488 ( 0.700 4.248 0.000) 4.305 4.541 ( 6.523 3.270 -0.000) 7.297 4.728 ( 5.383 9.414 -0.000) 10.844 4.881 ( 12.150 9.250 -0.000) 15.270 5.868 ( 6.497 6.632 -0.000) 9.285 6.410 ( 8.242 0.897 -0.000) 8.291 6.590 ( 4.665 7.617 -0.000) 8.932 6.694 ( 12.396 6.096 -0.000) 13.814 7.008 ( 7.500 3.106 -0.000) 8.118 7.498 ( 16.945 19.075 -0.000) 25.514 7.663 ( 7.746 2.073 -0.000) 8.019 7.766 ( 5.025 5.531 -0.000) 7.473 8.345 ( 10.778 0.751 -0.000) 10.804 8.567 ( 0.354 -1.255 -0.000) 1.304 9.752 ( 9.463 14.732 -0.000) 17.510 10.920 ( -0.501 -6.166 -0.000) 6.187 ======================= Grid point 49 (29/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 7.618 8.285 -0.000) 11.255 2.376 ( 2.276 -0.772 -0.000) 2.404 3.061 ( -5.178 3.569 0.000) 6.289 3.236 ( -6.502 -1.516 0.000) 6.676 3.378 ( 15.426 -2.939 -0.000) 15.703 3.437 ( 11.073 -0.843 -0.000) 11.105 3.645 ( 0.346 2.929 0.000) 2.949 3.732 ( -4.857 4.776 0.000) 6.812 4.592 ( 3.399 1.039 -0.000) 3.554 4.634 ( 1.936 0.334 -0.000) 1.964 5.074 ( 9.102 4.421 -0.000) 10.119 5.184 ( 6.345 1.814 -0.000) 6.599 6.185 ( 9.606 6.931 -0.000) 11.845 6.579 ( 5.227 3.416 -0.000) 6.244 6.693 ( -0.363 -2.925 -0.000) 2.947 6.835 ( 0.444 -0.877 -0.000) 0.983 7.425 ( 16.713 5.751 -0.000) 17.674 7.818 ( 7.697 -3.844 -0.000) 8.604 8.114 ( 10.147 8.864 -0.000) 13.473 8.152 ( 15.296 9.046 -0.000) 17.770 8.545 ( -0.313 -0.624 0.000) 0.698 8.546 ( 7.062 -0.992 -0.000) 7.131 10.188 ( 8.796 9.291 -0.000) 12.795 10.765 ( -1.469 -7.923 -0.000) 8.058 ======================= Grid point 50 (30/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( -3.845 -4.761 0.000) 6.120 2.275 ( 4.761 3.845 -0.000) 6.120 3.049 ( -4.823 1.043 0.000) 4.935 3.049 ( -1.043 4.823 0.000) 4.935 3.593 ( 3.729 -5.332 0.000) 6.507 3.593 ( 5.332 -3.729 0.000) 6.507 3.678 ( 0.694 -2.312 0.000) 2.414 3.678 ( 2.312 -0.694 0.000) 2.414 4.650 ( 1.658 -2.409 -0.000) 2.924 4.650 ( 2.409 -1.658 -0.000) 2.924 5.238 ( 1.434 -3.613 -0.000) 3.887 5.238 ( 3.613 -1.434 -0.000) 3.887 6.504 ( -4.785 -8.361 0.000) 9.633 6.504 ( 8.361 4.785 -0.000) 9.633 6.755 ( -2.213 -3.194 0.000) 3.886 6.755 ( 3.194 2.213 0.000) 3.886 7.769 ( 2.243 -11.300 -0.000) 11.521 7.769 ( 11.300 -2.243 -0.000) 11.521 8.381 ( 1.431 -4.035 0.000) 4.281 8.381 ( 4.035 -1.431 0.000) 4.281 8.566 ( 0.137 -3.305 -0.000) 3.308 8.566 ( 3.305 -0.137 -0.000) 3.308 10.518 ( -4.490 -8.542 0.000) 9.650 10.518 ( 8.542 4.490 -0.000) 9.650 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -0.000 11.530 3.325) 12.000 1.466 ( -0.000 15.593 7.416) 17.267 2.479 ( -0.000 2.800 -0.636) 2.871 2.742 ( -0.000 14.269 -0.736) 14.288 3.299 ( -0.000 10.053 -0.268) 10.056 3.427 ( -0.000 14.885 -3.548) 15.302 3.811 ( -0.000 10.191 1.466) 10.295 4.067 ( -0.000 7.070 -2.839) 7.619 4.159 ( 0.000 2.841 -2.638) 3.876 4.388 ( -0.000 10.896 -1.392) 10.984 4.638 ( -0.000 7.691 4.483) 8.902 4.933 ( -0.000 7.409 -4.116) 8.475 5.911 ( -0.000 1.637 0.159) 1.644 5.943 ( -0.000 7.184 8.613) 11.216 6.051 ( -0.000 2.109 -0.418) 2.150 6.546 ( -0.000 5.005 -0.464) 5.027 6.821 ( 0.000 1.454 -5.901) 6.077 7.163 ( -0.000 15.153 -0.525) 15.162 7.486 ( -0.000 2.041 2.517) 3.241 7.697 ( 0.000 -1.049 0.334) 1.101 7.963 ( 0.000 -3.252 -1.530) 3.594 8.544 ( -0.000 -0.773 0.939) 1.217 9.554 ( -0.000 18.387 1.384) 18.439 10.861 ( 0.000 -6.139 -7.125) 9.405 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 23.472 4.581 1.338) 23.953 1.782 ( 3.431 10.654 2.677) 11.508 2.672 ( 13.554 1.192 -1.176) 13.657 2.868 ( 2.319 -0.778 0.013) 2.446 3.433 ( -0.927 3.114 -3.481) 4.761 3.564 ( -10.648 6.649 0.352) 12.558 3.877 ( -6.558 0.656 -4.139) 7.783 3.979 ( -10.553 1.929 0.626) 10.746 4.425 ( 13.739 5.321 0.895) 14.761 4.659 ( -2.086 0.632 5.807) 6.202 4.750 ( 10.703 3.348 -0.949) 11.255 4.857 ( -8.782 0.247 -0.967) 8.839 5.908 ( 0.345 3.845 0.511) 3.894 6.190 ( 14.123 0.683 2.516) 14.362 6.444 ( 20.234 2.689 2.363) 20.548 6.634 ( 0.948 1.883 -0.677) 2.214 6.879 ( 5.382 -0.296 -4.802) 7.219 7.485 ( 4.633 4.440 -0.985) 6.492 7.561 ( 7.445 2.183 1.184) 7.848 7.746 ( 4.753 3.321 -0.622) 5.831 8.038 ( 12.149 -2.674 -0.215) 12.442 8.544 ( 0.235 0.147 0.146) 0.314 9.903 ( 4.331 10.062 0.916) 10.993 10.723 ( 0.902 -7.709 -1.962) 8.006 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 5.731 3.351 -1.336) 6.772 2.244 ( 14.182 0.113 2.848) 14.466 2.900 ( 12.392 -4.939 -2.935) 13.659 3.058 ( 17.060 -1.167 -2.806) 17.329 3.328 ( -6.500 -4.886 -1.237) 8.225 3.364 ( -10.096 1.744 0.627) 10.265 3.679 ( -5.598 -4.883 0.834) 7.475 3.825 ( -4.597 -3.721 -1.210) 6.037 4.556 ( -0.191 -4.459 4.524) 6.355 4.597 ( 0.226 -3.118 1.925) 3.672 4.868 ( 12.121 -3.244 -0.553) 12.560 4.982 ( 11.319 -4.501 0.290) 12.185 6.094 ( 9.108 3.235 -0.396) 9.673 6.422 ( 8.531 -2.353 -1.687) 9.009 6.632 ( 1.219 -2.966 0.819) 3.310 6.745 ( 7.729 -3.880 1.347) 8.752 7.092 ( 18.064 -3.161 1.658) 18.413 7.510 ( 7.795 -9.832 4.421) 13.303 7.841 ( 11.648 0.402 -7.805) 14.027 7.998 ( 12.619 -0.282 -0.070) 12.622 8.291 ( 13.183 -0.263 0.449) 13.194 8.548 ( -0.635 0.292 -0.038) 0.700 10.128 ( 7.804 -0.646 -2.017) 8.086 10.582 ( 1.813 -8.282 3.036) 9.006 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 3.985 -3.985 -4.630) 7.294 2.354 ( 0.988 -0.988 6.911) 7.051 3.034 ( 6.024 -6.024 -4.904) 9.830 3.096 ( 9.594 -9.594 -4.074) 14.166 3.293 ( -2.961 2.961 -1.386) 4.411 3.369 ( 2.730 -2.730 -8.062) 8.938 3.527 ( 2.725 -2.725 7.476) 8.411 3.663 ( 4.363 -4.363 4.363) 7.557 4.510 ( 4.754 -4.754 2.058) 7.030 4.551 ( 3.938 -3.938 3.077) 6.362 4.971 ( 9.665 -9.665 -1.961) 13.809 5.048 ( 8.576 -8.576 2.063) 12.303 6.311 ( 5.544 -5.544 -4.401) 8.991 6.405 ( 4.057 -4.057 2.002) 6.077 6.621 ( 2.078 -2.078 -3.242) 4.376 6.760 ( 4.733 -4.733 4.356) 7.986 7.308 ( 13.635 -13.635 1.748) 19.362 7.446 ( 10.828 -10.828 7.157) 16.903 7.980 ( 9.104 -9.104 -9.277) 15.870 8.137 ( 9.582 -9.582 -0.384) 13.557 8.486 ( 2.589 -2.589 -0.124) 3.663 8.504 ( 0.912 -0.912 0.793) 1.514 10.201 ( 8.717 -8.717 -6.854) 14.105 10.502 ( 4.446 -4.446 8.820) 10.832 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.000 -1.632 -0.750) 1.796 1.868 ( 0.000 -0.116 -3.736) 3.738 2.506 ( 0.000 -1.507 0.070) 1.509 2.847 ( -0.000 -2.182 2.364) 3.217 3.362 ( 0.000 -5.120 -0.803) 5.183 3.634 ( 0.000 -5.368 -3.270) 6.285 4.003 ( 0.000 -3.787 0.636) 3.840 4.121 ( 0.000 -6.874 1.984) 7.155 4.249 ( 0.000 0.505 -1.353) 1.444 4.509 ( 0.000 -3.985 -0.748) 4.055 4.776 ( -0.000 -5.141 3.927) 6.469 4.954 ( 0.000 -6.780 2.723) 7.306 5.943 ( 0.000 -0.652 -0.004) 0.652 6.071 ( 0.000 -0.968 -0.117) 0.975 6.298 ( -0.000 0.093 5.012) 5.013 6.514 ( 0.000 -4.100 -3.021) 5.093 6.729 ( 0.000 -0.867 -2.758) 2.892 7.394 ( 0.000 -9.370 1.564) 9.500 7.551 ( -0.000 3.922 -1.830) 4.328 7.719 ( 0.000 0.895 -1.360) 1.628 7.871 ( -0.000 -0.408 1.207) 1.274 8.557 ( -0.000 1.196 -0.567) 1.324 9.912 ( 0.000 -5.892 -1.675) 6.126 10.595 ( -0.000 -3.467 3.512) 4.935 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 18.387 -6.386 -3.183) 19.723 1.870 ( 9.183 -3.976 -8.710) 13.266 2.588 ( 11.585 -4.181 0.321) 12.321 2.745 ( 0.326 -9.500 1.162) 9.576 3.188 ( -0.124 -9.727 1.953) 9.922 3.401 ( -1.914 -12.720 -3.235) 13.263 3.715 ( -6.665 -5.255 2.000) 8.720 3.856 ( -6.998 -8.636 1.936) 11.282 4.342 ( 13.096 -9.737 -2.717) 16.543 4.544 ( 7.597 -9.362 4.193) 12.765 4.584 ( 3.181 -9.586 3.080) 10.559 4.643 ( -6.042 -10.156 3.325) 12.276 5.933 ( 2.831 -1.398 -3.325) 4.585 6.179 ( 9.690 -3.304 1.026) 10.289 6.377 ( 12.521 -9.291 0.758) 15.610 6.510 ( 6.824 -5.494 3.584) 9.465 6.742 ( 5.132 -0.540 -1.528) 5.382 7.198 ( 4.652 -13.982 0.844) 14.760 7.630 ( 3.970 -0.272 -2.373) 4.633 7.728 ( 1.446 -2.035 -1.682) 3.011 8.052 ( 13.229 2.776 0.866) 13.545 8.577 ( -1.381 0.914 -0.705) 1.800 9.719 ( 6.080 -16.769 -4.524) 18.402 10.513 ( 2.816 -7.272 11.107) 13.571 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 7.503 -7.503 -8.761) 13.760 2.121 ( 14.237 -14.237 -5.747) 20.939 2.510 ( 13.553 -13.553 -4.157) 19.612 2.701 ( 5.453 -5.453 6.153) 9.865 3.141 ( 10.359 -10.359 -2.834) 14.921 3.149 ( 3.548 -3.548 -1.216) 5.162 3.621 ( 1.050 -1.050 5.859) 6.045 3.636 ( 0.911 -0.911 2.433) 2.753 4.379 ( 14.261 -14.261 -1.187) 20.203 4.420 ( 2.667 -2.667 3.688) 5.275 4.449 ( 4.042 -4.042 3.533) 6.721 4.603 ( 13.860 -13.860 1.277) 19.642 5.967 ( 4.348 -4.348 -6.927) 9.262 6.225 ( 6.871 -6.871 1.501) 9.833 6.461 ( 11.135 -11.135 4.635) 16.416 6.475 ( 5.652 -5.652 2.028) 8.246 6.857 ( 7.876 -7.876 1.725) 11.272 7.058 ( 10.436 -10.436 -0.641) 14.773 7.689 ( -1.128 1.128 -1.684) 2.320 7.705 ( 8.239 -8.239 -2.612) 11.941 8.330 ( 3.660 -3.660 -1.948) 5.530 8.507 ( 0.437 -0.437 2.085) 2.175 9.587 ( 14.370 -14.370 -5.944) 21.174 10.452 ( 8.512 -8.512 15.231) 19.414 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -9.082 7.983 6.879) 13.912 2.196 ( -5.577 20.046 4.484) 21.285 2.792 ( -11.311 8.590 -1.054) 14.242 2.900 ( -2.684 7.379 -6.158) 9.979 3.201 ( -5.401 1.967 0.207) 5.752 3.344 ( -8.573 -0.406 0.687) 8.610 3.669 ( -1.269 -3.739 -1.126) 4.106 3.737 ( -2.414 -4.830 -1.306) 5.555 4.531 ( -6.353 3.402 1.513) 7.364 4.579 ( -4.755 0.306 -0.097) 4.766 4.681 ( -10.731 9.426 -2.205) 14.452 4.871 ( -9.470 13.024 -0.725) 16.119 5.948 ( -5.131 6.562 4.852) 9.640 6.388 ( -2.305 8.578 -2.882) 9.338 6.549 ( -5.140 -0.257 0.616) 5.183 6.712 ( -6.868 12.059 -1.211) 13.931 7.089 ( -5.320 20.550 -0.525) 21.234 7.338 ( -16.572 8.104 -1.259) 18.490 7.673 ( -1.234 2.902 -2.160) 3.822 7.817 ( -7.265 10.141 3.911) 13.074 8.332 ( 0.469 11.180 -0.507) 11.201 8.554 ( -0.112 -0.722 -0.583) 0.934 9.809 ( -14.327 9.500 3.208) 17.487 10.757 ( 0.537 2.224 -8.140) 8.455 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 -12.304 -8.365) 14.879 1.394 ( 0.000 -11.483 -15.353) 19.172 2.268 ( 0.000 -31.439 -6.377) 32.079 2.390 ( 0.000 -3.750 1.312) 3.973 2.952 ( 0.000 -23.128 -0.902) 23.145 3.205 ( -0.000 -0.742 5.772) 5.820 3.592 ( 0.000 -12.612 -0.328) 12.616 3.754 ( -0.000 -11.207 7.489) 13.479 4.036 ( 0.000 -8.663 -0.699) 8.692 4.102 ( 0.000 -13.530 0.231) 13.532 4.466 ( 0.000 -9.451 1.958) 9.652 4.674 ( -0.000 -5.233 7.479) 9.128 5.878 ( 0.000 -1.685 -0.083) 1.687 5.951 ( 0.000 -6.816 -6.165) 9.191 5.997 ( 0.000 -2.161 0.311) 2.183 6.394 ( 0.000 -9.862 4.323) 10.768 6.752 ( 0.000 3.616 -3.015) 4.708 6.916 ( 0.000 -5.606 2.489) 6.134 7.469 ( 0.000 -2.382 -3.682) 4.386 7.782 ( 0.000 4.135 -3.198) 5.227 7.966 ( -0.000 1.962 3.929) 4.392 8.603 ( 0.000 1.851 -2.129) 2.821 9.154 ( 0.000 -22.434 -1.573) 22.489 10.564 ( -0.000 -13.045 21.325) 24.999 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 10.324 -10.324 -14.181) 20.354 1.254 ( 18.174 -18.174 -10.942) 27.935 1.743 ( 18.092 -18.092 -14.723) 29.519 2.511 ( 8.859 -8.859 4.117) 13.187 2.538 ( 10.992 -10.992 -2.984) 15.830 3.141 ( -2.241 2.241 3.064) 4.409 3.511 ( 8.640 -8.640 6.150) 13.679 3.582 ( 5.803 -5.803 6.105) 10.228 3.869 ( 6.535 -6.535 -1.409) 9.349 4.029 ( 12.461 -12.461 -0.227) 17.624 4.355 ( 2.905 -2.905 2.585) 4.854 4.593 ( -4.706 4.706 7.268) 9.854 5.794 ( -1.173 1.173 -4.157) 4.475 5.948 ( 5.399 -5.399 0.205) 7.638 6.105 ( 7.658 -7.658 0.759) 10.856 6.177 ( 9.930 -9.930 3.638) 14.506 6.829 ( -8.640 8.640 -4.920) 13.173 6.898 ( -0.116 0.116 6.444) 6.446 7.471 ( -1.717 1.717 -6.582) 7.015 7.779 ( -3.398 3.398 -1.538) 5.045 8.157 ( 3.162 -3.162 -1.044) 4.592 8.536 ( 0.001 -0.001 2.108) 2.108 8.923 ( 12.180 -12.180 -2.610) 17.422 10.323 ( 18.582 -18.582 27.311) 37.901 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 5.285 6.886 -3.097) 9.216 2.265 ( 1.611 18.160 -1.998) 18.340 2.909 ( 1.384 7.253 0.677) 7.415 2.968 ( 2.874 13.227 3.651) 14.019 3.307 ( 4.228 -6.786 0.233) 7.999 3.389 ( -2.327 -7.199 0.999) 7.632 3.731 ( 2.368 -1.511 -0.224) 2.818 3.789 ( 2.078 -5.888 1.110) 6.342 4.629 ( 2.646 0.799 -0.952) 2.924 4.657 ( 1.913 -3.042 -1.730) 3.988 4.848 ( 4.598 11.913 0.539) 12.781 5.000 ( 2.859 12.171 0.312) 12.506 6.040 ( 3.412 8.741 -2.458) 9.700 6.404 ( -0.114 6.510 2.092) 6.838 6.645 ( 3.028 0.560 -0.263) 3.091 6.791 ( 0.902 8.928 0.301) 8.978 7.170 ( 1.863 23.579 -2.194) 23.754 7.595 ( 7.524 8.286 0.589) 11.207 7.704 ( 0.343 7.970 3.534) 8.725 7.937 ( 4.227 12.099 -1.760) 12.937 8.312 ( -1.098 13.140 0.598) 13.199 8.547 ( -0.387 -0.156 0.002) 0.417 10.050 ( 7.813 7.337 -1.667) 10.847 10.708 ( -3.518 1.788 2.891) 4.892 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( -1.651 7.169 0.982) 7.422 2.447 ( 0.504 0.892 -2.889) 3.065 3.060 ( -4.793 -0.042 2.358) 5.342 3.151 ( 0.298 6.912 2.875) 7.492 3.216 ( 0.813 -6.585 -0.560) 6.658 3.276 ( 0.526 5.561 2.807) 6.252 3.712 ( -3.504 2.438 -3.379) 5.444 3.784 ( -2.379 2.657 0.846) 3.666 4.639 ( -2.780 2.345 -1.645) 3.992 4.658 ( -1.729 2.332 -1.331) 3.194 5.096 ( -3.885 9.946 0.226) 10.680 5.197 ( -2.905 7.396 -0.949) 8.003 6.296 ( -0.695 10.452 1.824) 10.633 6.497 ( -1.044 4.703 0.691) 4.867 6.643 ( -3.751 -0.548 -0.146) 3.794 6.856 ( 0.485 -0.244 -1.522) 1.616 7.599 ( -5.861 18.614 -6.631) 20.611 7.796 ( -6.910 10.212 -6.448) 13.914 7.914 ( -3.791 12.142 11.122) 16.896 8.217 ( -1.535 9.521 2.684) 10.010 8.506 ( -0.882 6.076 -0.489) 6.159 8.542 ( -0.087 0.197 -0.203) 0.296 10.257 ( -4.147 8.844 2.336) 10.043 10.671 ( -0.810 -0.246 -3.474) 3.576 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 -21.337) 21.337 0.405 ( 0.000 0.000 -21.337) 21.337 0.707 ( 0.000 0.000 -37.840) 37.840 2.325 ( -0.000 -0.000 1.302) 1.302 2.325 ( -0.000 -0.000 1.302) 1.302 3.284 ( -0.000 -0.000 0.566) 0.566 3.284 ( -0.000 -0.000 0.566) 0.566 3.513 ( -0.000 -0.000 5.986) 5.986 3.727 ( 0.000 0.000 -0.417) 0.417 3.727 ( 0.000 0.000 -0.417) 0.417 4.336 ( -0.000 -0.000 1.525) 1.525 4.949 ( -0.000 -0.000 8.407) 8.407 5.841 ( -0.000 -0.000 0.094) 0.094 5.841 ( -0.000 -0.000 0.094) 0.094 5.948 ( -0.000 -0.000 0.111) 0.111 5.948 ( -0.000 -0.000 0.111) 0.111 7.092 ( -0.000 -0.000 7.956) 7.956 7.230 ( -0.000 -0.000 5.450) 5.450 7.815 ( 0.000 0.000 -5.078) 5.078 8.091 ( -0.000 -0.000 3.344) 3.344 8.091 ( -0.000 -0.000 3.344) 3.344 8.605 ( 0.000 0.000 -2.059) 2.059 8.605 ( 0.000 0.000 -2.059) 2.059 9.423 ( -0.000 -0.000 5.949) 5.949 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 12.142 12.142 -8.606) 19.207 1.887 ( 16.878 16.878 -4.330) 24.258 2.544 ( 18.658 18.658 5.916) 27.042 2.942 ( 12.304 12.304 -7.083) 18.787 2.989 ( 4.372 4.372 6.961) 9.311 3.129 ( 4.401 4.401 -0.768) 6.271 3.708 ( -2.410 -2.410 1.397) 3.683 3.747 ( -0.614 -0.614 1.025) 1.343 4.354 ( 9.687 9.687 2.854) 13.993 4.505 ( 3.038 3.038 0.064) 4.298 4.523 ( 4.039 4.039 -1.860) 6.007 4.633 ( 13.979 13.979 0.353) 19.772 5.765 ( 4.721 4.721 -2.930) 7.291 6.328 ( 10.535 10.535 2.796) 15.159 6.445 ( 0.917 0.917 -2.150) 2.511 6.524 ( 11.418 11.418 -0.870) 16.170 6.987 ( 2.541 2.541 -1.362) 3.843 7.028 ( 17.976 17.976 4.596) 25.835 7.594 ( 6.962 6.962 -2.575) 10.176 7.691 ( 0.340 0.340 0.946) 1.061 8.290 ( 4.794 4.794 -0.423) 6.792 8.575 ( -0.194 -0.194 1.252) 1.282 9.459 ( 14.065 14.065 -1.521) 19.950 10.934 ( -1.184 -1.184 8.905) 9.061 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 9.369 9.369 -4.667) 14.048 2.365 ( 5.278 5.278 -3.082) 8.075 3.013 ( 0.272 0.272 1.292) 1.348 3.113 ( 9.569 9.569 7.433) 15.440 3.323 ( 1.276 1.276 -0.212) 1.816 3.407 ( 4.706 4.706 7.723) 10.195 3.576 ( 1.018 1.018 -5.066) 5.267 3.698 ( 0.115 0.115 -1.677) 1.685 4.555 ( 3.430 3.430 -1.503) 5.079 4.614 ( 2.254 2.254 -0.794) 3.285 4.926 ( 10.092 10.092 -0.047) 14.272 5.091 ( 7.729 7.729 -0.380) 10.938 6.042 ( 8.053 8.053 -1.909) 11.548 6.520 ( 2.952 2.952 -1.194) 4.342 6.639 ( 3.490 3.490 4.963) 7.000 6.851 ( 2.374 2.374 -1.789) 3.804 7.302 ( 11.923 11.923 -7.411) 18.419 7.703 ( 11.260 11.260 7.875) 17.765 7.873 ( 8.863 8.863 3.992) 13.155 7.945 ( 10.920 10.920 -4.819) 16.178 8.505 ( 4.596 4.596 0.477) 6.518 8.556 ( -0.633 -0.633 0.671) 1.118 9.984 ( 11.034 11.034 -1.479) 15.675 10.857 ( -2.721 -2.721 2.962) 4.856 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 6.312 6.312 -2.892) 9.383 2.385 ( -2.854 -2.854 -2.340) 4.666 2.998 ( -0.269 -0.269 -0.006) 0.381 3.095 ( -5.108 -5.108 0.192) 7.227 3.434 ( 4.231 4.231 9.310) 11.068 3.505 ( 0.601 0.601 9.408) 9.446 3.751 ( 3.227 3.227 -5.691) 7.294 3.776 ( 1.763 1.763 -3.563) 4.348 4.668 ( 1.677 1.677 -1.558) 2.837 4.683 ( 0.849 0.849 -1.469) 1.897 5.222 ( 4.110 4.110 -1.142) 5.924 5.276 ( 1.442 1.442 -1.185) 2.358 6.381 ( 7.785 7.785 -1.289) 11.084 6.633 ( -3.640 -3.640 0.889) 5.225 6.672 ( 3.923 3.923 0.687) 5.591 6.811 ( -2.685 -2.685 0.574) 3.840 7.758 ( 8.318 8.318 -6.222) 13.308 7.920 ( 0.547 0.547 -1.944) 2.092 8.259 ( 7.363 7.363 4.404) 11.306 8.349 ( 4.867 4.867 3.421) 7.687 8.544 ( 0.801 0.801 -0.079) 1.136 8.605 ( -0.071 -0.071 0.958) 0.963 10.380 ( 8.384 8.384 -0.883) 11.890 10.680 ( -5.940 -5.940 0.504) 8.415 ======================= Grid point 92 (47/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.000 18.491 0.000) 18.491 0.978 ( -0.000 21.655 0.000) 21.655 2.169 ( -0.000 40.832 0.000) 40.832 2.420 ( -0.000 3.271 0.000) 3.271 2.931 ( -0.000 20.507 0.000) 20.507 3.351 ( 0.000 -1.186 -0.000) 1.186 3.568 ( -0.000 11.234 0.000) 11.234 3.935 ( -0.000 7.852 0.000) 7.852 4.126 ( -0.000 14.743 0.000) 14.743 4.179 ( -0.000 2.377 0.000) 2.377 4.426 ( -0.000 6.292 0.000) 6.292 4.745 ( -0.000 14.187 0.000) 14.187 5.715 ( -0.000 5.175 0.000) 5.175 5.876 ( -0.000 1.503 0.000) 1.503 6.006 ( -0.000 2.372 0.000) 2.372 6.446 ( -0.000 3.979 0.000) 3.979 6.637 ( -0.000 20.477 0.000) 20.477 7.022 ( 0.000 -1.749 -0.000) 1.749 7.394 ( -0.000 4.085 0.000) 4.085 7.720 ( 0.000 -1.581 -0.000) 1.581 8.051 ( 0.000 -3.207 -0.000) 3.207 8.553 ( 0.000 -1.110 -0.000) 1.110 9.132 ( -0.000 20.325 0.000) 20.325 11.113 ( 0.000 -8.052 -0.000) 8.052 ======================= Grid point 93 (48/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 5.708 16.548 0.000) 17.505 1.587 ( 25.982 10.052 -0.000) 27.859 2.642 ( 13.977 2.871 -0.000) 14.269 2.795 ( 4.437 12.009 0.000) 12.803 3.317 ( 1.775 13.104 0.000) 13.224 3.317 ( -9.988 11.913 0.000) 15.546 3.849 ( -0.162 6.719 0.000) 6.721 3.900 ( -11.461 3.202 0.000) 11.900 4.325 ( 9.987 4.699 -0.000) 11.038 4.518 ( -2.327 5.461 0.000) 5.936 4.608 ( 12.761 10.799 -0.000) 16.717 4.803 ( -10.232 7.063 0.000) 12.433 5.792 ( -0.124 5.840 0.000) 5.841 6.137 ( 16.099 2.034 -0.000) 16.227 6.337 ( 19.311 5.202 -0.000) 19.999 6.550 ( 0.251 6.198 0.000) 6.203 6.916 ( 2.819 1.013 -0.000) 2.995 7.238 ( 7.522 18.065 -0.000) 19.568 7.519 ( 5.580 1.505 -0.000) 5.779 7.703 ( 1.263 1.224 -0.000) 1.759 8.105 ( 10.796 -2.900 -0.000) 11.178 8.550 ( 1.115 -0.917 -0.000) 1.444 9.597 ( 5.290 17.426 0.000) 18.211 10.925 ( -0.251 -8.386 -0.000) 8.389 ======================= Grid point 94 (49/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 6.654 10.396 -0.000) 12.343 2.202 ( 16.307 2.636 -0.000) 16.519 2.999 ( 10.666 -0.244 -0.000) 10.669 3.051 ( 18.519 2.602 -0.000) 18.701 3.301 ( -9.947 3.462 0.000) 10.532 3.436 ( -4.691 -2.364 0.000) 5.253 3.707 ( -7.407 1.702 0.000) 7.600 3.851 ( -6.431 3.367 0.000) 7.259 4.546 ( 0.240 0.681 0.000) 0.723 4.597 ( 2.553 1.418 -0.000) 2.920 4.862 ( 9.091 3.542 -0.000) 9.757 5.004 ( 10.791 2.517 -0.000) 11.081 5.997 ( 7.816 5.670 -0.000) 9.655 6.437 ( 9.601 1.318 -0.000) 9.691 6.669 ( 1.892 0.206 -0.000) 1.903 6.763 ( 9.007 0.796 -0.000) 9.042 7.076 ( 13.846 2.460 -0.000) 14.063 7.637 ( 8.694 -4.878 -0.000) 9.969 7.814 ( 15.837 10.842 -0.000) 19.192 7.904 ( 9.447 6.565 -0.000) 11.504 8.325 ( 13.603 -2.227 -0.000) 13.785 8.547 ( 0.079 -0.462 -0.000) 0.468 10.019 ( 7.328 10.257 -0.000) 12.606 10.763 ( 1.096 -8.998 -0.000) 9.065 ======================= Grid point 95 (50/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 6.134 5.452 -0.000) 8.207 2.325 ( 0.122 -3.830 -0.000) 3.832 3.134 ( -6.854 1.840 0.000) 7.097 3.188 ( -7.708 -2.463 0.000) 8.092 3.317 ( 17.350 -0.642 -0.000) 17.362 3.460 ( 14.503 2.443 -0.000) 14.708 3.595 ( -0.837 -7.637 -0.000) 7.683 3.737 ( -3.914 -5.030 0.000) 6.373 4.574 ( 4.266 -2.598 -0.000) 4.995 4.604 ( 2.338 -3.356 -0.000) 4.090 5.103 ( 9.181 -1.596 -0.000) 9.319 5.159 ( 6.383 -4.254 -0.000) 7.671 6.305 ( 10.434 4.587 -0.000) 11.398 6.558 ( 0.408 -7.244 -0.000) 7.255 6.666 ( 4.043 2.029 -0.000) 4.524 6.790 ( -0.226 -3.537 -0.000) 3.545 7.451 ( 18.202 -2.969 -0.000) 18.443 7.647 ( 8.601 -12.401 -0.000) 15.092 8.220 ( 10.490 0.142 -0.000) 10.491 8.227 ( 12.713 -1.724 -0.000) 12.830 8.499 ( 6.772 -2.269 -0.000) 7.142 8.538 ( -0.143 -0.487 -0.000) 0.508 10.328 ( 9.077 3.798 -0.000) 9.840 10.571 ( -0.241 -10.472 -0.000) 10.475 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -0.000 5.698 1.439) 5.877 1.750 ( -0.000 11.531 2.536) 11.806 2.517 ( -0.000 0.778 -0.370) 0.862 2.851 ( -0.000 -0.624 0.636) 0.891 3.434 ( 0.000 2.811 -3.267) 4.310 3.706 ( -0.000 8.486 -4.562) 9.635 3.969 ( -0.000 4.533 1.494) 4.773 4.146 ( -0.000 -0.235 2.611) 2.622 4.220 ( 0.000 3.594 -3.018) 4.693 4.540 ( -0.000 3.515 -1.461) 3.807 4.738 ( -0.000 1.246 5.550) 5.688 5.009 ( 0.000 -0.565 -1.154) 1.285 5.938 ( -0.000 0.868 0.162) 0.883 6.081 ( 0.000 0.666 -0.436) 0.796 6.082 ( -0.000 5.814 7.695) 9.645 6.623 ( 0.000 1.348 -1.490) 2.010 6.831 ( 0.000 -0.032 -6.633) 6.633 7.436 ( -0.000 8.038 -1.025) 8.103 7.483 ( -0.000 -0.693 2.493) 2.588 7.701 ( -0.000 1.463 -0.422) 1.523 7.898 ( 0.000 -2.875 -0.254) 2.887 8.541 ( -0.000 0.528 0.220) 0.572 9.857 ( -0.000 10.108 0.964) 10.154 10.714 ( 0.000 -7.745 -2.176) 8.044 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 21.391 -0.485 -0.118) 21.396 1.954 ( 3.209 5.688 -1.692) 6.746 2.665 ( 13.109 -2.078 -1.495) 13.356 2.813 ( 3.464 -3.877 2.440) 5.743 3.388 ( -0.851 -7.040 -1.750) 7.304 3.616 ( -11.371 -1.876 -1.943) 11.687 3.826 ( -7.786 -5.247 -2.818) 9.803 3.963 ( -8.471 -3.948 1.319) 9.438 4.477 ( 13.253 -0.893 0.445) 13.290 4.598 ( -1.803 -6.204 6.214) 8.964 4.735 ( 10.277 -4.729 -0.886) 11.347 4.785 ( -6.065 -7.139 1.500) 9.487 5.970 ( 2.102 2.080 -1.305) 3.232 6.183 ( 13.298 -1.402 2.938) 13.691 6.451 ( 17.559 -2.041 2.686) 17.880 6.604 ( 2.281 -4.754 -0.184) 5.276 6.854 ( 4.915 -2.125 -5.364) 7.579 7.387 ( 3.964 -8.906 4.018) 10.544 7.658 ( 5.936 3.080 -4.050) 7.818 7.791 ( 6.174 0.019 -0.613) 6.205 8.005 ( 12.687 0.095 0.527) 12.699 8.561 ( -0.499 1.334 -0.263) 1.449 9.992 ( 4.937 -2.157 -1.436) 5.576 10.550 ( 1.012 -9.150 2.518) 9.544 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 6.300 -3.043 -6.156) 9.319 2.244 ( 12.249 -0.544 4.136) 12.940 2.772 ( 12.263 -6.834 -2.049) 14.188 2.936 ( 10.455 -11.961 -4.548) 16.525 3.224 ( 6.333 -4.024 -0.737) 7.540 3.369 ( -4.292 -3.406 -0.809) 5.539 3.561 ( -4.856 -4.478 2.614) 7.104 3.687 ( -5.188 -8.177 2.619) 10.032 4.432 ( 2.124 -6.641 3.663) 7.876 4.492 ( 1.266 -6.315 3.260) 7.219 4.724 ( 13.329 -10.442 -2.533) 17.120 4.826 ( 12.396 -10.276 1.430) 16.165 6.133 ( 8.944 0.231 -3.249) 9.519 6.331 ( 5.630 -5.984 -0.240) 8.219 6.545 ( 6.336 -5.478 1.749) 8.556 6.614 ( 8.441 -8.756 2.249) 12.369 6.991 ( 14.218 -5.986 -0.985) 15.458 7.270 ( 6.731 -12.414 5.382) 15.112 7.794 ( 7.478 -3.880 -6.347) 10.548 7.908 ( 11.104 -7.353 -0.325) 13.322 8.322 ( 11.593 2.990 -0.026) 11.972 8.538 ( -2.390 -1.941 0.203) 3.086 9.998 ( 10.100 -11.013 -6.952) 16.481 10.403 ( 4.836 -9.603 9.944) 14.646 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.000 -6.207 -3.310) 7.035 1.807 ( 0.000 -5.354 -10.291) 11.600 2.451 ( 0.000 -3.575 0.529) 3.614 2.745 ( 0.000 -9.607 1.574) 9.736 3.191 ( 0.000 -9.836 3.019) 10.289 3.423 ( 0.000 -14.558 -4.189) 15.149 3.848 ( 0.000 -10.839 0.459) 10.849 3.911 ( 0.000 -12.691 3.086) 13.061 4.204 ( 0.000 -4.754 -1.733) 5.060 4.358 ( 0.000 -10.218 -0.705) 10.242 4.611 ( 0.000 -9.997 5.999) 11.659 4.739 ( 0.000 -12.686 5.801) 13.949 5.917 ( 0.000 -1.711 -0.099) 1.714 6.038 ( 0.000 -2.068 0.066) 2.069 6.225 ( 0.000 -7.353 -2.774) 7.859 6.423 ( -0.000 -4.275 4.576) 6.262 6.715 ( 0.000 0.226 -2.140) 2.152 7.150 ( 0.000 -13.381 0.503) 13.390 7.577 ( 0.000 -1.389 -2.689) 3.027 7.753 ( 0.000 3.086 -2.533) 3.993 7.873 ( -0.000 0.611 2.823) 2.889 8.593 ( 0.000 2.167 -1.348) 2.552 9.652 ( 0.000 -18.375 -3.930) 18.791 10.483 ( -0.000 -8.585 11.324) 14.210 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 17.647 -7.493 -6.650) 20.293 1.748 ( 11.443 -8.420 -11.673) 18.387 2.365 ( 2.299 -20.979 -5.445) 21.795 2.535 ( 10.056 -4.979 3.411) 11.728 2.972 ( 3.361 -15.322 0.242) 15.688 3.131 ( 0.085 -8.262 -0.711) 8.293 3.589 ( 0.931 -6.878 4.166) 8.095 3.643 ( 0.006 -11.080 4.497) 11.958 4.113 ( 8.898 -11.393 -3.394) 14.849 4.306 ( 13.226 -13.386 0.571) 18.826 4.401 ( 0.456 -7.107 5.122) 8.772 4.452 ( -3.437 -6.500 7.199) 10.291 5.895 ( 2.089 -2.010 -4.246) 5.142 6.084 ( 6.246 -6.168 -0.860) 8.820 6.186 ( 13.291 -7.380 2.417) 15.394 6.356 ( 5.093 -10.298 5.100) 12.570 6.761 ( 1.435 2.441 -0.381) 2.857 6.929 ( 2.940 -10.271 0.333) 10.688 7.574 ( 3.618 -3.028 -3.460) 5.851 7.737 ( -3.594 2.021 -0.424) 4.145 8.132 ( 13.372 4.846 -0.650) 14.238 8.569 ( -4.977 -2.418 -0.035) 5.533 9.324 ( 10.476 -19.540 -4.943) 22.716 10.275 ( 7.332 -16.003 18.277) 25.375 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -7.970 7.970 5.416) 12.505 2.432 ( -4.136 4.136 3.488) 6.811 2.975 ( -2.579 2.579 -2.557) 4.454 3.008 ( -10.078 10.078 -3.138) 14.593 3.287 ( -2.590 2.590 -4.215) 5.585 3.317 ( 2.767 -2.767 -0.725) 3.979 3.657 ( -3.713 3.713 3.474) 6.297 3.700 ( -1.094 1.094 -1.590) 2.218 4.578 ( -3.429 3.429 0.464) 4.871 4.622 ( -2.722 2.722 -0.233) 3.856 4.927 ( -10.935 10.935 0.222) 15.466 5.094 ( -8.201 8.201 -0.222) 11.599 6.103 ( -7.660 7.660 4.906) 11.892 6.541 ( -4.031 4.031 -5.366) 7.829 6.544 ( -2.040 2.040 1.354) 3.187 6.866 ( -2.999 2.999 -0.430) 4.263 7.480 ( -12.769 12.769 10.937) 21.113 7.546 ( -13.587 13.587 -8.971) 21.206 7.779 ( -7.353 7.353 -5.486) 11.758 8.029 ( -9.249 9.249 4.386) 13.796 8.495 ( -4.084 4.084 -0.530) 5.800 8.540 ( 0.245 -0.245 -1.014) 1.072 10.024 ( -10.740 10.740 2.998) 15.481 10.778 ( 0.729 -0.729 -5.640) 5.734 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 -10.757 -13.888) 17.566 1.129 ( 0.000 -17.695 -15.974) 23.838 1.590 ( 0.000 -26.794 -21.725) 34.495 2.322 ( -0.000 -2.572 1.753) 3.112 2.502 ( 0.000 -18.267 0.607) 18.277 3.211 ( -0.000 1.432 6.604) 6.757 3.359 ( 0.000 -8.928 1.294) 9.021 3.521 ( -0.000 -11.025 8.288) 13.793 3.842 ( 0.000 -8.473 -1.392) 8.586 3.851 ( 0.000 -9.547 -1.197) 9.622 4.328 ( -0.000 -3.825 2.980) 4.848 4.668 ( -0.000 3.925 10.514) 11.223 5.849 ( 0.000 -1.016 0.095) 1.020 5.857 ( 0.000 -2.236 -2.364) 3.254 5.960 ( 0.000 -1.294 0.135) 1.301 6.113 ( 0.000 -14.023 2.280) 14.207 6.901 ( -0.000 1.592 7.844) 8.004 6.954 ( -0.000 13.610 0.670) 13.627 7.544 ( 0.000 15.343 -10.728) 18.721 7.879 ( 0.000 5.105 -6.087) 7.944 8.000 ( -0.000 1.245 4.641) 4.805 8.637 ( 0.000 1.233 -2.500) 2.788 8.731 ( 0.000 -16.108 0.206) 16.110 10.055 ( -0.000 -38.314 28.087) 47.507 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 4.849 7.604 -3.025) 9.513 2.453 ( -0.652 1.736 -2.043) 2.758 3.047 ( 4.565 -2.068 0.536) 5.040 3.148 ( 1.767 9.503 3.116) 10.156 3.226 ( -3.052 -6.701 0.688) 7.395 3.296 ( -1.537 4.488 4.500) 6.539 3.735 ( 1.486 2.416 -2.212) 3.597 3.766 ( 3.871 2.441 0.305) 4.586 4.645 ( 2.128 2.154 -1.004) 3.190 4.667 ( 1.023 2.125 -0.448) 2.401 5.090 ( 4.411 10.049 -0.488) 10.986 5.204 ( 2.375 7.264 -0.278) 7.647 6.241 ( 5.247 9.850 -3.295) 11.636 6.525 ( -1.332 5.600 2.972) 6.479 6.651 ( 3.321 -0.213 0.690) 3.399 6.867 ( -1.555 -0.816 -0.337) 1.788 7.630 ( 3.009 19.106 -6.881) 20.529 7.790 ( 7.105 9.577 0.839) 11.955 7.919 ( 4.064 12.177 6.965) 14.605 8.176 ( 4.806 9.620 -1.381) 10.842 8.518 ( 0.030 5.576 0.787) 5.631 8.546 ( -0.332 0.713 0.208) 0.813 10.220 ( 7.066 8.905 -1.698) 11.494 10.725 ( -3.753 -0.773 2.337) 4.489 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -4.364 4.364 -0.085) 6.173 2.413 ( 2.520 -2.520 -2.982) 4.647 3.011 ( 0.930 -0.930 1.022) 1.665 3.077 ( 4.522 -4.522 -0.568) 6.420 3.308 ( -4.094 4.094 4.119) 7.106 3.356 ( -1.517 1.517 4.155) 4.676 3.789 ( -3.573 3.573 -2.333) 5.566 3.841 ( -1.450 1.450 -0.452) 2.100 4.692 ( -1.926 1.926 -1.061) 2.923 4.703 ( -1.337 1.337 -1.061) 2.169 5.246 ( -4.121 4.121 -0.380) 5.840 5.292 ( -1.879 1.879 -1.026) 2.849 6.471 ( -4.871 4.871 2.142) 7.214 6.558 ( -0.530 0.530 -2.554) 2.662 6.653 ( -2.796 2.796 1.321) 4.169 6.804 ( 3.608 -3.608 -0.069) 5.103 7.877 ( -7.881 7.881 -5.397) 12.384 7.965 ( -4.312 4.312 -6.717) 9.072 8.136 ( -7.993 7.993 8.902) 14.388 8.321 ( -0.216 0.216 3.431) 3.445 8.551 ( -1.253 1.253 0.363) 1.809 8.574 ( -0.614 0.614 -0.489) 0.997 10.431 ( -6.464 6.464 1.804) 9.318 10.628 ( 2.912 -2.912 -2.472) 4.803 ======================= Grid point 138 (60/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -0.000 12.610 0.000) 12.610 1.391 ( -0.000 18.178 0.000) 18.178 2.485 ( -0.000 2.675 0.000) 2.675 2.754 ( -0.000 13.974 0.000) 13.974 3.297 ( -0.000 13.685 0.000) 13.685 3.467 ( -0.000 13.051 0.000) 13.051 3.797 ( -0.000 10.070 0.000) 10.070 4.073 ( -0.000 4.785 0.000) 4.785 4.225 ( -0.000 2.104 0.000) 2.104 4.402 ( -0.000 11.009 0.000) 11.009 4.573 ( -0.000 6.925 0.000) 6.925 4.975 ( -0.000 7.077 0.000) 7.077 5.853 ( -0.000 7.628 0.000) 7.628 5.909 ( -0.000 1.612 0.000) 1.612 6.055 ( -0.000 2.150 0.000) 2.150 6.550 ( -0.000 5.531 0.000) 5.531 6.882 ( -0.000 2.581 0.000) 2.581 7.169 ( -0.000 15.595 0.000) 15.595 7.458 ( -0.000 1.427 0.000) 1.427 7.695 ( 0.000 -0.494 -0.000) 0.494 7.977 ( 0.000 -3.816 -0.000) 3.816 8.535 ( 0.000 -0.435 -0.000) 0.435 9.541 ( -0.000 18.242 0.000) 18.242 10.929 ( 0.000 -9.349 -0.000) 9.349 ======================= Grid point 139 (61/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 23.468 5.192 -0.000) 24.036 1.755 ( 3.262 12.658 0.000) 13.072 2.686 ( 14.660 1.229 -0.000) 14.711 2.867 ( 2.663 -1.785 -0.000) 3.206 3.474 ( 0.036 1.866 0.000) 1.867 3.556 ( -13.264 8.260 0.000) 15.626 3.935 ( -12.700 -0.178 0.000) 12.701 3.962 ( -2.960 2.908 0.000) 4.149 4.425 ( 12.367 4.413 -0.000) 13.130 4.586 ( -2.870 0.399 0.000) 2.897 4.760 ( 11.591 3.489 -0.000) 12.105 4.866 ( -8.801 -0.948 0.000) 8.852 5.904 ( -0.025 4.750 0.000) 4.750 6.162 ( 15.907 0.393 -0.000) 15.912 6.421 ( 20.383 2.440 -0.000) 20.528 6.641 ( 0.688 1.709 -0.000) 1.842 6.929 ( 2.805 0.267 -0.000) 2.817 7.488 ( 5.165 -4.551 -0.000) 6.884 7.553 ( 8.614 11.517 -0.000) 14.382 7.754 ( 4.704 3.119 -0.000) 5.644 8.039 ( 12.161 -3.140 -0.000) 12.560 8.543 ( 0.293 0.348 -0.000) 0.455 9.895 ( 4.374 10.623 -0.000) 11.488 10.741 ( 0.710 -9.416 -0.000) 9.443 ======================= Grid point 140 (62/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 4.950 6.546 -0.000) 8.207 2.210 ( 13.128 -1.537 -0.000) 13.218 2.941 ( 14.171 -5.308 -0.000) 15.132 3.077 ( 19.851 -0.595 -0.000) 19.860 3.345 ( -5.217 -5.443 0.000) 7.540 3.354 ( -12.390 2.288 0.000) 12.599 3.675 ( -7.237 -4.988 0.000) 8.789 3.836 ( -5.435 -5.391 0.000) 7.655 4.508 ( 1.319 -4.093 -0.000) 4.300 4.576 ( 0.193 -3.653 -0.000) 3.658 4.872 ( 12.208 -2.690 -0.000) 12.501 4.980 ( 10.609 -4.870 -0.000) 11.673 6.098 ( 8.776 4.086 -0.000) 9.680 6.437 ( 10.786 -2.198 -0.000) 11.007 6.625 ( 0.835 -3.706 -0.000) 3.799 6.730 ( 8.039 -4.094 -0.000) 9.021 7.083 ( 14.656 -1.778 -0.000) 14.764 7.464 ( 8.080 -11.386 -0.000) 13.962 7.935 ( 13.920 0.962 -0.000) 13.953 7.980 ( 11.546 -0.385 -0.000) 11.552 8.286 ( 13.249 -0.452 -0.000) 13.257 8.549 ( -0.720 0.289 0.000) 0.776 10.149 ( 8.103 1.839 -0.000) 8.309 10.551 ( 1.526 -11.531 -0.000) 11.631 ======================= Grid point 141 (63/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 0.613 -3.453 0.000) 3.507 2.228 ( 3.453 -0.613 -0.000) 3.507 3.107 ( 3.935 -7.860 0.000) 8.790 3.107 ( 7.860 -3.935 -0.000) 8.790 3.383 ( -2.287 -5.710 0.000) 6.151 3.383 ( 5.710 2.287 0.000) 6.151 3.536 ( -1.659 -9.935 0.000) 10.073 3.536 ( 9.935 1.659 -0.000) 10.073 4.504 ( 3.928 -5.252 0.000) 6.558 4.504 ( 5.252 -3.928 0.000) 6.558 5.009 ( 8.083 -9.553 -0.000) 12.514 5.009 ( 9.553 -8.083 -0.000) 12.514 6.370 ( -1.075 -9.822 -0.000) 9.880 6.370 ( 9.822 1.075 -0.000) 9.880 6.685 ( 2.128 -5.649 0.000) 6.036 6.685 ( 5.649 -2.128 0.000) 6.036 7.335 ( 8.405 -15.359 -0.000) 17.508 7.335 ( 15.359 -8.405 -0.000) 17.508 8.104 ( 9.643 -9.708 -0.000) 13.683 8.104 ( 9.708 -9.643 -0.000) 13.683 8.492 ( -1.322 -4.690 -0.000) 4.873 8.492 ( 4.690 1.322 -0.000) 4.873 10.342 ( 4.430 -9.188 0.000) 10.200 10.342 ( 9.188 -4.430 0.000) 10.200 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 0.090 -0.032) 0.095 1.933 ( -0.000 5.972 -2.946) 6.659 2.507 ( 0.000 -1.827 -0.114) 1.830 2.790 ( -0.000 -4.468 3.118) 5.448 3.393 ( 0.000 -6.846 -1.997) 7.131 3.738 ( 0.000 -4.984 -7.210) 8.765 3.983 ( 0.000 -3.420 1.235) 3.636 4.070 ( 0.000 -7.242 3.691) 8.129 4.271 ( 0.000 0.636 -1.093) 1.265 4.531 ( 0.000 -4.205 -1.320) 4.408 4.681 ( -0.000 -6.468 5.500) 8.490 4.902 ( 0.000 -9.630 2.525) 9.956 5.942 ( 0.000 -0.528 0.080) 0.534 6.076 ( 0.000 -1.163 -0.317) 1.206 6.173 ( -0.000 2.916 6.181) 6.834 6.577 ( 0.000 -5.804 -2.301) 6.244 6.815 ( 0.000 -1.629 -5.701) 5.929 7.347 ( 0.000 -8.588 3.262) 9.187 7.596 ( 0.000 4.030 -2.551) 4.769 7.742 ( -0.000 2.097 -1.022) 2.333 7.850 ( 0.000 -1.742 0.958) 1.988 8.566 ( -0.000 1.847 -0.394) 1.889 9.939 ( 0.000 -2.908 -1.126) 3.118 10.540 ( 0.000 -9.402 2.259) 9.669 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 20.579 -4.068 -1.857) 21.059 2.013 ( 3.845 -0.011 -6.264) 7.351 2.589 ( 10.117 -4.911 -1.005) 11.291 2.710 ( 5.456 -7.160 3.137) 9.533 3.167 ( 0.632 -13.148 0.340) 13.168 3.475 ( -4.992 -11.507 -4.502) 13.326 3.688 ( -7.318 -7.633 0.639) 10.593 3.811 ( -5.612 -10.391 3.229) 12.243 4.379 ( 9.941 -8.298 -0.911) 12.981 4.438 ( 1.435 -8.185 4.924) 9.659 4.562 ( 5.300 -11.593 1.206) 12.804 4.585 ( 2.331 -11.297 2.028) 11.712 5.991 ( 4.542 -0.188 -3.049) 5.474 6.139 ( 11.072 -2.622 3.216) 11.824 6.357 ( 11.163 -7.325 1.246) 13.409 6.457 ( 5.201 -8.582 1.630) 10.166 6.802 ( 4.269 -2.509 -4.037) 6.389 7.165 ( 3.323 -12.068 2.633) 12.791 7.678 ( 4.649 -1.010 -2.480) 5.365 7.751 ( 2.155 -2.568 -0.760) 3.437 8.046 ( 13.747 3.624 -0.075) 14.217 8.588 ( -2.152 0.899 -0.437) 2.373 9.810 ( 7.289 -14.739 -5.183) 17.240 10.323 ( 2.593 -13.639 9.090) 16.594 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 6.309 -6.309 -8.365) 12.230 2.161 ( 10.152 -10.152 2.031) 14.500 2.601 ( 12.595 -12.595 -4.936) 18.483 2.646 ( 8.532 -8.532 -0.153) 12.067 3.170 ( 8.757 -8.757 -0.655) 12.401 3.177 ( 5.900 -5.900 -1.377) 8.456 3.518 ( 0.894 -0.894 4.262) 4.445 3.579 ( 1.560 -1.560 4.043) 4.606 4.311 ( 4.861 -4.861 3.208) 7.586 4.372 ( 4.585 -4.585 4.541) 7.917 4.467 ( 12.948 -12.948 -3.974) 18.737 4.575 ( 13.428 -13.428 1.851) 19.080 6.085 ( 4.952 -4.952 -5.781) 9.082 6.211 ( 5.124 -5.124 0.640) 7.275 6.378 ( 11.393 -11.393 3.648) 16.520 6.417 ( 8.841 -8.841 3.813) 13.071 6.873 ( 5.188 -5.188 -3.187) 7.999 7.034 ( 9.368 -9.368 3.238) 13.639 7.727 ( 1.926 -1.926 -2.066) 3.419 7.742 ( 7.484 -7.484 -1.343) 10.669 8.374 ( 2.568 -2.568 -2.720) 4.538 8.469 ( 0.833 -0.833 2.217) 2.511 9.725 ( 14.260 -14.260 -9.299) 22.208 10.177 ( 11.674 -11.674 14.698) 22.104 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 -8.539 -6.537) 10.753 1.665 ( 0.000 -8.563 -14.233) 16.610 2.368 ( 0.000 -4.197 1.015) 4.318 2.387 ( 0.000 -23.539 -5.633) 24.203 2.951 ( 0.000 -18.423 2.317) 18.569 3.133 ( 0.000 -7.488 0.588) 7.511 3.583 ( 0.000 -13.883 1.287) 13.943 3.632 ( 0.000 -13.493 5.988) 14.762 4.062 ( 0.000 -8.607 -1.917) 8.818 4.114 ( 0.000 -12.403 -1.483) 12.491 4.401 ( 0.000 -9.438 5.002) 10.681 4.506 ( -0.000 -7.903 9.997) 12.744 5.879 ( 0.000 -1.836 -0.014) 1.836 5.993 ( 0.000 -2.038 0.052) 2.039 6.042 ( 0.000 -8.907 -4.032) 9.777 6.300 ( 0.000 -8.927 5.435) 10.452 6.752 ( -0.000 2.923 2.113) 3.606 6.905 ( 0.000 -8.073 -0.400) 8.083 7.546 ( 0.000 0.354 -4.432) 4.447 7.848 ( 0.000 5.992 -3.909) 7.154 7.893 ( -0.000 1.165 3.869) 4.040 8.640 ( 0.000 2.229 -1.810) 2.871 9.199 ( 0.000 -24.093 -3.416) 24.334 10.193 ( -0.000 -20.381 18.820) 27.741 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 10.966 -10.966 -9.385) 18.127 1.447 ( 16.126 -16.126 -9.508) 24.708 2.019 ( 7.591 -7.591 -14.265) 17.853 2.437 ( 6.964 -6.964 3.758) 10.541 2.611 ( 13.506 -13.506 -4.945) 19.730 3.070 ( -0.095 0.095 4.734) 4.736 3.420 ( 8.351 -8.351 4.192) 12.532 3.456 ( 6.746 -6.746 7.145) 11.919 3.918 ( 6.319 -6.319 -3.606) 9.636 4.041 ( 11.164 -11.164 -0.910) 15.815 4.287 ( 3.524 -3.524 4.730) 6.871 4.409 ( -1.293 1.293 11.378) 11.524 5.860 ( 1.215 -1.215 -3.173) 3.608 5.953 ( 5.210 -5.210 -0.767) 7.407 6.076 ( 6.639 -6.639 2.312) 9.669 6.116 ( 7.963 -7.963 2.990) 11.652 6.796 ( 2.529 -2.529 4.338) 5.623 6.837 ( -3.305 3.305 2.561) 5.329 7.584 ( -4.788 4.788 -5.210) 8.544 7.790 ( -3.393 3.393 0.487) 4.823 8.200 ( 3.045 -3.045 -3.803) 5.746 8.499 ( -0.714 0.714 1.943) 2.190 8.986 ( 12.890 -12.890 -4.342) 18.739 9.879 ( 20.056 -20.056 21.590) 35.646 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 0.000 -17.638) 17.638 0.763 ( 0.000 0.000 -17.638) 17.638 1.364 ( 0.000 0.000 -33.787) 33.787 2.294 ( -0.000 -0.000 1.949) 1.949 2.294 ( -0.000 -0.000 1.949) 1.949 3.261 ( -0.000 -0.000 2.147) 2.147 3.261 ( -0.000 -0.000 2.147) 2.147 3.358 ( -0.000 -0.000 10.682) 10.682 3.747 ( 0.000 0.000 -1.941) 1.941 3.747 ( 0.000 0.000 -1.941) 1.941 4.292 ( -0.000 -0.000 3.465) 3.465 4.735 ( -0.000 -0.000 14.385) 14.385 5.839 ( -0.000 -0.000 0.178) 0.178 5.839 ( -0.000 -0.000 0.178) 0.178 5.946 ( -0.000 -0.000 0.052) 0.052 5.946 ( -0.000 -0.000 0.052) 0.052 6.922 ( -0.000 -0.000 9.766) 9.766 7.094 ( -0.000 -0.000 9.118) 9.118 7.928 ( 0.000 0.000 -7.043) 7.043 8.014 ( -0.000 -0.000 4.859) 4.859 8.014 ( -0.000 -0.000 4.859) 4.859 8.650 ( 0.000 0.000 -2.613) 2.613 8.650 ( 0.000 0.000 -2.613) 2.613 9.267 ( -0.000 -0.000 10.918) 10.918 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 5.629 5.629 -2.600) 8.374 2.426 ( -2.888 -2.888 -1.413) 4.322 2.999 ( -0.345 -0.345 -0.248) 0.547 3.088 ( -4.987 -4.987 0.550) 7.074 3.305 ( 4.144 4.144 3.921) 7.051 3.364 ( 0.946 0.946 4.894) 5.073 3.808 ( 2.605 2.605 -0.227) 3.690 3.823 ( 2.256 2.256 -2.358) 3.967 4.693 ( 1.723 1.723 -0.888) 2.593 4.706 ( 1.067 1.067 -0.699) 1.663 5.242 ( 4.320 4.320 -0.796) 6.160 5.295 ( 1.690 1.690 -0.640) 2.474 6.420 ( 6.965 6.965 -2.889) 10.265 6.605 ( -1.231 -1.231 2.237) 2.834 6.655 ( 3.117 3.117 0.992) 4.518 6.803 ( -3.949 -3.949 0.128) 5.587 7.910 ( 6.396 6.396 -9.579) 13.175 7.941 ( 4.835 4.835 0.786) 6.883 8.148 ( 7.856 7.856 7.110) 13.191 8.294 ( 1.849 1.849 1.307) 2.923 8.546 ( 0.983 0.983 -0.178) 1.401 8.587 ( 0.149 0.149 0.893) 0.918 10.402 ( 7.731 7.731 -1.423) 11.026 10.664 ( -4.747 -4.747 1.390) 6.855 ======================= Grid point 184 (71/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -0.000 6.431 0.000) 6.431 1.724 ( -0.000 13.905 0.000) 13.905 2.521 ( -0.000 0.662 0.000) 0.662 2.845 ( 0.000 -1.631 -0.000) 1.631 3.469 ( -0.000 2.717 0.000) 2.717 3.756 ( -0.000 10.758 0.000) 10.758 3.954 ( -0.000 4.602 0.000) 4.602 4.114 ( 0.000 -1.166 -0.000) 1.166 4.263 ( -0.000 1.489 0.000) 1.489 4.555 ( -0.000 3.487 0.000) 3.487 4.668 ( -0.000 1.486 0.000) 1.486 5.022 ( 0.000 -2.552 -0.000) 2.552 5.937 ( -0.000 0.886 0.000) 0.886 6.006 ( -0.000 6.603 0.000) 6.603 6.086 ( -0.000 0.647 0.000) 0.647 6.636 ( -0.000 1.699 0.000) 1.699 6.902 ( -0.000 0.098 0.000) 0.098 7.435 ( 0.000 -3.799 -0.000) 3.799 7.465 ( -0.000 11.440 0.000) 11.440 7.707 ( -0.000 1.578 0.000) 1.578 7.900 ( 0.000 -3.473 -0.000) 3.473 8.539 ( -0.000 0.849 0.000) 0.849 9.848 ( -0.000 10.626 0.000) 10.626 10.735 ( 0.000 -9.552 -0.000) 9.552 ======================= Grid point 185 (72/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 22.023 0.248 -0.000) 22.025 1.968 ( 1.437 7.883 0.000) 8.013 2.689 ( 15.757 -0.996 -0.000) 15.788 2.780 ( 2.874 -6.079 -0.000) 6.724 3.407 ( -1.104 -7.840 -0.000) 7.917 3.634 ( -13.842 -0.559 0.000) 13.854 3.874 ( -10.512 -6.019 0.000) 12.113 3.937 ( -3.603 -5.351 0.000) 6.451 4.475 ( 12.245 -0.234 -0.000) 12.247 4.527 ( -2.338 -5.832 0.000) 6.283 4.746 ( 10.876 -4.727 -0.000) 11.859 4.767 ( -5.336 -8.385 0.000) 9.939 5.985 ( 0.946 3.135 0.000) 3.275 6.149 ( 15.515 -1.805 -0.000) 15.620 6.426 ( 18.271 -2.025 -0.000) 18.383 6.607 ( 0.872 -5.017 -0.000) 5.092 6.915 ( 3.564 -1.919 -0.000) 4.048 7.341 ( 3.578 -9.208 -0.000) 9.878 7.703 ( 7.798 3.094 -0.000) 8.389 7.794 ( 5.572 -0.089 -0.000) 5.573 8.000 ( 12.754 0.110 -0.000) 12.755 8.563 ( -0.602 1.481 0.000) 1.599 10.006 ( 5.230 -0.403 -0.000) 5.246 10.526 ( 0.750 -11.912 -0.000) 11.935 ======================= Grid point 186 (73/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 4.256 1.773 -0.000) 4.611 2.151 ( 11.001 -3.866 -0.000) 11.661 2.804 ( 14.886 -7.216 -0.000) 16.543 2.979 ( 12.367 -10.703 -0.000) 16.355 3.231 ( 8.429 -4.756 -0.000) 9.678 3.377 ( -5.161 -1.558 0.000) 5.390 3.549 ( -7.243 -5.096 0.000) 8.856 3.645 ( -5.901 -11.466 0.000) 12.895 4.401 ( 3.585 -5.576 -0.000) 6.629 4.455 ( 0.820 -7.444 -0.000) 7.489 4.752 ( 14.053 -8.745 -0.000) 16.552 4.809 ( 11.295 -11.385 -0.000) 16.037 6.164 ( 9.010 2.127 -0.000) 9.257 6.335 ( 6.647 -7.133 -0.000) 9.750 6.526 ( 6.847 -6.278 -0.000) 9.289 6.590 ( 8.888 -9.376 -0.000) 12.919 7.022 ( 12.132 -3.578 -0.000) 12.649 7.201 ( 5.134 -13.047 -0.000) 14.021 7.876 ( 10.636 -5.742 -0.000) 12.086 7.891 ( 9.778 -6.842 -0.000) 11.934 8.323 ( 11.530 3.609 -0.000) 12.082 8.536 ( -2.666 -2.235 0.000) 3.479 10.094 ( 12.016 -6.509 -0.000) 13.666 10.278 ( 3.368 -15.131 -0.000) 15.502 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 -4.211 -1.515) 4.475 1.991 ( 0.000 -0.423 -9.107) 9.116 2.445 ( 0.000 -3.915 0.149) 3.918 2.676 ( -0.000 -7.029 5.296) 8.801 3.163 ( 0.000 -14.612 0.316) 14.616 3.532 ( 0.000 -14.111 -7.355) 15.913 3.830 ( 0.000 -11.013 1.119) 11.069 3.846 ( 0.000 -14.015 4.568) 14.741 4.231 ( 0.000 -4.443 -1.145) 4.588 4.379 ( 0.000 -9.990 -1.306) 10.075 4.497 ( 0.000 -10.383 5.255) 11.637 4.638 ( 0.000 -14.814 4.877) 15.597 5.918 ( 0.000 -1.694 0.008) 1.694 6.039 ( 0.000 -2.166 -0.166) 2.172 6.197 ( -0.000 -1.090 3.643) 3.803 6.407 ( 0.000 -9.648 -1.414) 9.751 6.765 ( 0.000 -2.989 -2.762) 4.070 7.132 ( 0.000 -11.554 1.364) 11.634 7.625 ( 0.000 -0.703 -2.267) 2.374 7.798 ( -0.000 3.855 -2.119) 4.399 7.828 ( -0.000 -0.311 1.862) 1.888 8.613 ( -0.000 2.565 -0.791) 2.685 9.729 ( 0.000 -16.931 -4.121) 17.425 10.297 ( 0.000 -15.056 8.456) 17.268 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 20.935 -5.110 -3.797) 21.881 1.935 ( 4.872 -9.077 -8.086) 13.097 2.453 ( 4.356 -15.993 -3.512) 16.944 2.484 ( 6.533 -5.295 1.602) 8.561 2.935 ( 7.243 -8.455 3.026) 11.538 3.175 ( -0.808 -15.858 -3.308) 16.219 3.515 ( -0.560 -8.863 3.407) 9.512 3.570 ( 0.379 -11.906 3.629) 12.453 4.177 ( 7.987 -10.400 -3.011) 13.454 4.278 ( 7.649 -8.392 3.293) 11.823 4.310 ( 3.139 -10.237 2.903) 11.094 4.347 ( 2.518 -10.311 3.947) 11.325 5.964 ( 5.971 -2.111 -3.384) 7.181 6.084 ( 8.055 -2.643 1.919) 8.692 6.160 ( 6.499 -10.345 -0.631) 12.233 6.269 ( 4.894 -10.054 4.077) 11.902 6.765 ( 4.828 -0.856 -0.170) 4.906 6.922 ( 1.938 -10.485 0.528) 10.676 7.633 ( 2.506 -1.672 -2.903) 4.184 7.733 ( -2.685 0.565 0.823) 2.864 8.154 ( 14.191 6.939 -1.437) 15.862 8.570 ( -6.896 -3.563 -0.053) 7.762 9.439 ( 12.682 -19.226 -7.483) 24.217 9.968 ( 7.347 -20.492 14.938) 26.402 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 -6.769 -10.218) 12.256 1.370 ( 0.000 -21.808 -10.843) 24.355 1.980 ( 0.000 -9.992 -19.208) 21.652 2.291 ( 0.000 -2.902 1.456) 3.247 2.508 ( 0.000 -20.210 -1.754) 20.286 3.085 ( -0.000 0.997 7.413) 7.479 3.321 ( 0.000 -10.175 2.630) 10.509 3.374 ( -0.000 -11.166 7.455) 13.426 3.881 ( 0.000 -7.617 -2.624) 8.056 3.888 ( 0.000 -8.494 -2.605) 8.885 4.253 ( -0.000 -4.550 5.081) 6.821 4.437 ( -0.000 0.266 13.582) 13.584 5.847 ( 0.000 -1.147 0.140) 1.155 5.893 ( 0.000 -5.144 -1.808) 5.453 5.959 ( 0.000 -1.176 -0.059) 1.177 6.070 ( 0.000 -10.916 2.366) 11.170 6.770 ( -0.000 -0.746 5.981) 6.027 6.880 ( -0.000 3.047 5.817) 6.567 7.675 ( -0.000 13.032 -3.987) 13.628 7.915 ( -0.000 0.894 4.410) 4.500 8.003 ( 0.000 8.689 -7.233) 11.305 8.679 ( 0.000 1.396 -2.035) 2.468 8.740 ( 0.000 -16.960 -1.177) 17.000 9.625 ( 0.000 -33.827 19.952) 39.273 ======================= Grid point 231 (77/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 0.733 0.000) 0.733 1.962 ( -0.000 9.044 0.000) 9.044 2.508 ( 0.000 -1.941 -0.000) 1.941 2.758 ( 0.000 -6.136 -0.000) 6.136 3.414 ( 0.000 -7.692 -0.000) 7.692 3.833 ( 0.000 -3.451 -0.000) 3.451 3.970 ( 0.000 -3.305 -0.000) 3.305 4.014 ( 0.000 -8.634 -0.000) 8.634 4.283 ( -0.000 0.043 0.000) 0.043 4.545 ( 0.000 -4.261 -0.000) 4.261 4.622 ( 0.000 -5.858 -0.000) 5.858 4.876 ( 0.000 -11.201 -0.000) 11.201 5.941 ( 0.000 -0.484 -0.000) 0.484 6.079 ( 0.000 -1.237 -0.000) 1.237 6.113 ( -0.000 3.714 0.000) 3.714 6.596 ( 0.000 -5.538 -0.000) 5.538 6.880 ( 0.000 -2.526 -0.000) 2.526 7.308 ( 0.000 -8.122 -0.000) 8.122 7.623 ( -0.000 3.879 0.000) 3.879 7.752 ( -0.000 2.633 0.000) 2.633 7.840 ( 0.000 -2.229 -0.000) 2.229 8.570 ( -0.000 2.073 0.000) 2.073 9.949 ( 0.000 -1.451 -0.000) 1.451 10.519 ( 0.000 -11.974 -0.000) 11.974 ======================= Grid point 232 (78/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 21.661 -3.221 -0.000) 21.899 2.074 ( 0.335 2.089 0.000) 2.116 2.633 ( 2.952 -7.770 -0.000) 8.312 2.641 ( 16.089 -4.047 -0.000) 16.590 3.166 ( 0.572 -14.685 -0.000) 14.696 3.528 ( -8.284 -10.124 0.000) 13.081 3.695 ( -6.223 -10.460 0.000) 12.171 3.760 ( -4.689 -10.877 0.000) 11.845 4.371 ( -0.508 -8.396 -0.000) 8.411 4.405 ( 10.325 -6.246 -0.000) 12.068 4.539 ( -0.509 -13.004 -0.000) 13.014 4.576 ( 10.117 -11.209 -0.000) 15.100 6.033 ( 2.770 1.403 -0.000) 3.105 6.091 ( 13.736 -3.563 -0.000) 14.191 6.343 ( 13.026 -5.813 -0.000) 14.264 6.445 ( 2.043 -10.114 -0.000) 10.318 6.849 ( 5.213 -4.162 -0.000) 6.671 7.131 ( 1.770 -10.612 -0.000) 10.759 7.704 ( 5.550 -2.040 -0.000) 5.913 7.757 ( 2.238 -2.497 -0.000) 3.353 8.048 ( 13.725 4.151 -0.000) 14.338 8.592 ( -2.423 0.888 0.000) 2.581 9.871 ( 8.656 -12.268 -0.000) 15.014 10.225 ( 1.567 -17.655 -0.000) 17.724 ======================= Grid point 234 (79/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 5.669 -7.988 0.000) 9.795 2.067 ( 7.988 -5.669 0.000) 9.795 2.657 ( 7.201 -15.851 -0.000) 17.410 2.657 ( 15.851 -7.201 -0.000) 17.410 3.181 ( 0.148 -15.796 -0.000) 15.797 3.181 ( 15.796 -0.148 -0.000) 15.797 3.505 ( 0.407 -1.212 0.000) 1.278 3.505 ( 1.212 -0.407 0.000) 1.278 4.304 ( 4.007 -5.727 -0.000) 6.989 4.304 ( 5.727 -4.007 -0.000) 6.989 4.532 ( 12.496 -13.855 -0.000) 18.658 4.532 ( 13.855 -12.496 -0.000) 18.658 6.174 ( 3.067 -6.642 0.000) 7.316 6.174 ( 6.642 -3.067 0.000) 7.316 6.359 ( 9.784 -11.214 -0.000) 14.882 6.359 ( 11.214 -9.784 -0.000) 14.882 6.953 ( 4.248 -9.127 0.000) 10.067 6.953 ( 9.127 -4.248 -0.000) 10.067 7.751 ( 4.995 -5.735 -0.000) 7.605 7.751 ( 5.735 -4.995 -0.000) 7.605 8.424 ( -5.686 -8.712 0.000) 10.403 8.424 ( 8.712 5.686 -0.000) 10.403 9.926 ( 11.592 -15.398 0.000) 19.274 9.926 ( 15.398 -11.592 0.000) 19.274 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 0.000 -6.095 -3.260) 6.912 1.901 ( 0.000 -9.649 -10.960) 14.603 2.355 ( 0.000 -4.544 0.426) 4.564 2.451 ( 0.000 -14.567 -1.282) 14.624 2.869 ( 0.000 -12.065 4.963) 13.045 3.188 ( 0.000 -17.639 -5.092) 18.360 3.532 ( 0.000 -15.070 5.067) 15.899 3.554 ( 0.000 -14.700 1.483) 14.775 4.098 ( 0.000 -8.116 -1.741) 8.301 4.146 ( 0.000 -11.702 -1.653) 11.818 4.298 ( -0.000 -7.948 5.305) 9.556 4.348 ( 0.000 -11.674 6.666) 13.443 5.879 ( 0.000 -1.932 0.034) 1.932 5.994 ( 0.000 -2.002 -0.116) 2.005 6.096 ( 0.000 -8.301 -1.648) 8.463 6.219 ( 0.000 -8.735 2.749) 9.157 6.710 ( -0.000 -1.787 1.993) 2.677 6.908 ( 0.000 -9.095 0.105) 9.096 7.616 ( 0.000 1.254 -2.923) 3.181 7.833 ( -0.000 0.642 2.417) 2.501 7.914 ( -0.000 7.662 -2.977) 8.220 8.666 ( -0.000 2.432 -1.002) 2.631 9.279 ( 0.000 -25.201 -5.062) 25.704 9.893 ( 0.000 -24.188 13.536) 27.718 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 11.908 -11.908 -5.663) 17.767 1.580 ( 14.919 -14.919 -4.628) 21.600 2.232 ( 3.613 -3.613 -8.689) 10.080 2.381 ( 5.498 -5.498 2.327) 8.116 2.714 ( 12.090 -12.090 -6.267) 18.211 2.967 ( 3.369 -3.369 6.520) 8.076 3.348 ( 6.656 -6.656 3.995) 10.225 3.355 ( 7.994 -7.994 2.919) 11.675 3.986 ( 6.809 -6.809 -3.569) 10.270 4.054 ( 9.615 -9.615 -0.216) 13.599 4.196 ( 3.880 -3.880 4.666) 7.202 4.225 ( 1.501 -1.501 7.793) 8.077 5.912 ( 3.428 -3.428 -2.536) 5.471 5.969 ( 6.239 -6.239 -0.590) 8.842 6.033 ( 4.218 -4.218 1.789) 6.228 6.069 ( 6.006 -6.006 2.235) 8.783 6.743 ( 4.023 -4.023 1.608) 5.912 6.777 ( 0.943 -0.943 3.225) 3.490 7.660 ( -4.085 4.085 -3.396) 6.701 7.763 ( -2.691 2.691 2.232) 4.411 8.290 ( 1.402 -1.402 -5.724) 6.057 8.459 ( -1.182 1.182 2.788) 3.251 9.089 ( 14.743 -14.743 -7.339) 22.104 9.528 ( 19.199 -19.199 16.945) 32.005 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 -12.159) 12.159 1.037 ( 0.000 0.000 -12.159) 12.159 1.926 ( 0.000 0.000 -27.548) 27.548 2.259 ( -0.000 -0.000 1.650) 1.650 2.259 ( -0.000 -0.000 1.650) 1.650 3.142 ( -0.000 -0.000 12.476) 12.476 3.209 ( -0.000 -0.000 3.278) 3.278 3.209 ( -0.000 -0.000 3.278) 3.278 3.795 ( 0.000 0.000 -3.112) 3.112 3.795 ( 0.000 0.000 -3.112) 3.112 4.208 ( -0.000 -0.000 5.519) 5.519 4.453 ( -0.000 -0.000 15.638) 15.638 5.835 ( -0.000 -0.000 0.211) 0.211 5.835 ( -0.000 -0.000 0.211) 0.211 5.947 ( 0.000 0.000 -0.115) 0.115 5.947 ( 0.000 0.000 -0.115) 0.115 6.763 ( -0.000 -0.000 7.170) 7.170 6.917 ( -0.000 -0.000 9.706) 9.706 7.925 ( -0.000 -0.000 4.573) 4.573 7.925 ( -0.000 -0.000 4.573) 4.573 8.072 ( 0.000 0.000 -8.910) 8.910 8.694 ( 0.000 0.000 -2.101) 2.101 8.694 ( 0.000 0.000 -2.101) 2.101 9.036 ( -0.000 -0.000 14.145) 14.145 ======================= Grid point 279 (83/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 -3.498 -0.000) 3.498 2.089 ( -0.000 2.725 0.000) 2.725 2.444 ( 0.000 -4.035 -0.000) 4.035 2.611 ( 0.000 -7.723 -0.000) 7.723 3.163 ( 0.000 -16.153 -0.000) 16.153 3.638 ( 0.000 -14.714 -0.000) 14.714 3.770 ( 0.000 -14.168 -0.000) 14.168 3.818 ( 0.000 -11.055 -0.000) 11.055 4.242 ( 0.000 -4.260 -0.000) 4.260 4.393 ( 0.000 -9.920 -0.000) 9.920 4.449 ( 0.000 -10.012 -0.000) 10.012 4.586 ( 0.000 -15.803 -0.000) 15.803 5.918 ( 0.000 -1.680 -0.000) 1.680 6.041 ( 0.000 -2.221 -0.000) 2.221 6.158 ( -0.000 0.447 0.000) 0.447 6.424 ( 0.000 -10.418 -0.000) 10.418 6.795 ( 0.000 -5.465 -0.000) 5.465 7.115 ( 0.000 -10.114 -0.000) 10.114 7.648 ( 0.000 -0.547 -0.000) 0.547 7.811 ( 0.000 -0.632 -0.000) 0.632 7.819 ( -0.000 4.171 0.000) 4.171 8.621 ( -0.000 2.692 0.000) 2.692 9.775 ( 0.000 -15.315 -0.000) 15.315 10.210 ( 0.000 -18.456 -0.000) 18.456 ======================= Grid point 281 (84/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 22.496 -4.220 -0.000) 22.888 2.014 ( 0.956 -10.334 -0.000) 10.378 2.474 ( 2.970 -7.324 -0.000) 7.903 2.484 ( 9.635 -10.672 -0.000) 14.378 2.900 ( 8.850 -7.788 -0.000) 11.789 3.214 ( -2.745 -18.953 -0.000) 19.150 3.482 ( 0.883 -9.472 -0.000) 9.513 3.528 ( -1.193 -11.106 -0.000) 11.170 4.206 ( 3.306 -7.430 -0.000) 8.133 4.246 ( 11.414 -9.449 -0.000) 14.818 4.272 ( 0.061 -10.441 -0.000) 10.441 4.318 ( 7.544 -12.371 -0.000) 14.490 6.014 ( 11.093 -3.569 -0.000) 11.653 6.041 ( 4.545 -0.677 -0.000) 4.595 6.183 ( 6.882 -9.659 -0.000) 11.860 6.220 ( 2.202 -10.744 -0.000) 10.968 6.767 ( 6.974 -2.997 -0.000) 7.591 6.915 ( 0.998 -9.995 -0.000) 10.045 7.666 ( 2.385 -0.461 -0.000) 2.430 7.719 ( -2.337 -0.935 0.000) 2.518 8.170 ( 14.249 7.865 -0.000) 16.276 8.571 ( -7.609 -4.003 0.000) 8.598 9.546 ( 16.601 -17.139 -0.000) 23.861 9.791 ( 4.170 -24.010 -0.000) 24.369 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.000 -4.603 -5.088) 6.861 1.525 ( 0.000 -24.033 -5.945) 24.758 2.240 ( 0.000 -3.761 -8.604) 9.390 2.272 ( 0.000 -3.154 0.670) 3.224 2.583 ( 0.000 -16.142 -6.479) 17.393 2.943 ( -0.000 -4.537 7.809) 9.031 3.266 ( 0.000 -9.955 4.156) 10.787 3.275 ( 0.000 -10.947 2.113) 11.149 3.927 ( 0.000 -7.101 -2.145) 7.418 3.934 ( 0.000 -7.917 -2.127) 8.197 4.159 ( -0.000 -4.957 4.591) 6.756 4.216 ( -0.000 -2.056 9.534) 9.753 5.845 ( 0.000 -1.235 0.110) 1.240 5.921 ( 0.000 -7.507 -1.147) 7.594 5.961 ( 0.000 -1.117 -0.142) 1.126 6.033 ( 0.000 -7.826 1.471) 7.963 6.690 ( -0.000 -0.898 2.844) 2.982 6.780 ( -0.000 -3.046 4.417) 5.366 7.715 ( -0.000 8.182 -0.917) 8.233 7.848 ( -0.000 0.669 2.698) 2.779 8.127 ( -0.000 12.501 -5.723) 13.749 8.708 ( 0.000 1.480 -1.099) 1.844 8.773 ( 0.000 -20.487 -2.255) 20.610 9.318 ( 0.000 -30.087 13.255) 32.878 ======================= Grid point 328 (86/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 -5.263 -0.000) 5.263 2.016 ( 0.000 -12.312 -0.000) 12.312 2.351 ( 0.000 -4.665 -0.000) 4.665 2.453 ( 0.000 -7.318 -0.000) 7.318 2.818 ( 0.000 -13.692 -0.000) 13.692 3.254 ( 0.000 -21.261 -0.000) 21.261 3.471 ( 0.000 -13.853 -0.000) 13.853 3.539 ( 0.000 -14.949 -0.000) 14.949 4.116 ( 0.000 -7.619 -0.000) 7.619 4.163 ( 0.000 -11.497 -0.000) 11.497 4.248 ( 0.000 -8.531 -0.000) 8.531 4.280 ( 0.000 -12.295 -0.000) 12.295 5.878 ( 0.000 -1.961 -0.000) 1.961 5.996 ( 0.000 -2.006 -0.000) 2.006 6.106 ( 0.000 -6.169 -0.000) 6.169 6.200 ( 0.000 -10.433 -0.000) 10.433 6.690 ( 0.000 -3.462 -0.000) 3.462 6.906 ( 0.000 -9.654 -0.000) 9.654 7.644 ( -0.000 1.154 0.000) 1.154 7.810 ( -0.000 0.464 0.000) 0.464 7.943 ( -0.000 8.379 0.000) 8.379 8.676 ( -0.000 2.494 0.000) 2.494 9.342 ( 0.000 -25.354 -0.000) 25.354 9.750 ( 0.000 -25.691 -0.000) 25.691 ======================= Grid point 330 (87/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 2.821 -24.025 -0.000) 24.190 1.609 ( 24.025 -2.821 -0.000) 24.190 2.337 ( 3.920 -4.915 0.000) 6.287 2.337 ( 4.915 -3.920 0.000) 6.287 2.838 ( 2.250 -12.703 -0.000) 12.901 2.838 ( 12.703 -2.250 -0.000) 12.901 3.319 ( 6.079 -8.090 -0.000) 10.119 3.319 ( 8.090 -6.079 -0.000) 10.119 4.039 ( 7.898 -7.903 -0.000) 11.173 4.039 ( 7.903 -7.898 -0.000) 11.173 4.149 ( 3.382 -3.565 -0.000) 4.914 4.149 ( 3.565 -3.382 -0.000) 4.914 5.953 ( 2.542 -8.617 -0.000) 8.984 5.953 ( 8.617 -2.542 -0.000) 8.984 6.034 ( 1.940 -6.300 -0.000) 6.592 6.034 ( 6.300 -1.940 -0.000) 6.592 6.737 ( 0.402 -6.501 -0.000) 6.514 6.737 ( 6.501 -0.402 -0.000) 6.514 7.716 ( -4.566 1.191 0.000) 4.719 7.716 ( -1.191 4.566 0.000) 4.719 8.390 ( -13.114 -12.220 0.000) 17.925 8.390 ( 12.220 13.114 -0.000) 17.925 9.264 ( 12.184 -22.342 -0.000) 25.448 9.264 ( 22.342 -12.184 -0.000) 25.448 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 0.000 -5.978) 5.978 1.203 ( 0.000 0.000 -5.978) 5.978 2.237 ( -0.000 -0.000 0.773) 0.773 2.237 ( -0.000 -0.000 0.773) 0.773 2.362 ( 0.000 0.000 -20.325) 20.325 2.915 ( -0.000 -0.000 12.431) 12.431 3.153 ( -0.000 -0.000 2.429) 2.429 3.153 ( -0.000 -0.000 2.429) 2.429 3.848 ( 0.000 0.000 -2.333) 2.333 3.848 ( 0.000 0.000 -2.333) 2.333 4.110 ( -0.000 -0.000 4.472) 4.472 4.202 ( -0.000 -0.000 10.900) 10.900 5.831 ( -0.000 -0.000 0.145) 0.145 5.831 ( -0.000 -0.000 0.145) 0.145 5.950 ( 0.000 0.000 -0.162) 0.162 5.950 ( 0.000 0.000 -0.162) 0.162 6.672 ( -0.000 -0.000 2.576) 2.576 6.760 ( -0.000 -0.000 7.063) 7.063 7.856 ( -0.000 -0.000 2.781) 2.781 7.856 ( -0.000 -0.000 2.781) 2.781 8.258 ( 0.000 0.000 -11.595) 11.595 8.724 ( 0.000 0.000 -1.127) 1.127 8.724 ( 0.000 0.000 -1.127) 1.127 8.765 ( -0.000 -0.000 15.210) 15.210 ======================= Grid point 380 (89/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 -3.907 -0.000) 3.907 1.580 ( 0.000 -25.078 -0.000) 25.078 2.266 ( 0.000 -3.237 -0.000) 3.237 2.311 ( 0.000 -6.262 -0.000) 6.262 2.679 ( 0.000 -1.436 -0.000) 1.436 2.843 ( 0.000 -15.858 -0.000) 15.858 3.227 ( 0.000 -8.951 -0.000) 8.951 3.254 ( 0.000 -11.197 -0.000) 11.197 3.949 ( 0.000 -7.088 -0.000) 7.088 3.955 ( 0.000 -7.753 -0.000) 7.753 4.117 ( 0.000 -3.986 -0.000) 3.986 4.118 ( 0.000 -3.865 -0.000) 3.865 5.844 ( 0.000 -1.264 -0.000) 1.264 5.932 ( 0.000 -8.633 -0.000) 8.633 5.963 ( 0.000 -1.105 -0.000) 1.105 6.020 ( 0.000 -6.427 -0.000) 6.427 6.664 ( -0.000 0.270 0.000) 0.270 6.738 ( 0.000 -6.137 -0.000) 6.137 7.721 ( -0.000 6.337 0.000) 6.337 7.823 ( -0.000 0.593 0.000) 0.593 8.185 ( -0.000 15.212 0.000) 15.212 8.718 ( -0.000 1.505 0.000) 1.505 8.802 ( 0.000 -24.397 -0.000) 24.397 9.183 ( 0.000 -27.845 -0.000) 27.845 ======================= Grid point 431 (90/90) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 0.000 -0.000) 0.000 1.257 ( 0.000 0.000 -0.000) 0.000 2.230 ( 0.000 0.000 -0.000) 0.000 2.230 ( 0.000 0.000 -0.000) 0.000 2.675 ( 0.000 0.000 -14.487) 14.487 2.675 ( -0.000 -0.000 14.487) 14.487 3.130 ( 0.000 0.000 -0.000) 0.000 3.130 ( 0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 4.081 ( 0.000 0.000 -2.182) 2.182 4.081 ( -0.000 -0.000 2.182) 2.182 5.830 ( 0.000 0.000 -0.000) 0.000 5.830 ( 0.000 0.000 -0.000) 0.000 5.951 ( 0.000 0.000 -0.000) 0.000 5.951 ( 0.000 0.000 -0.000) 0.000 6.671 ( 0.000 0.000 -2.461) 2.461 6.671 ( -0.000 -0.000 2.461) 2.461 7.830 ( 0.000 0.000 -0.000) 0.000 7.830 ( 0.000 0.000 -0.000) 0.000 8.494 ( 0.000 0.000 -14.133) 14.133 8.494 ( -0.000 -0.000 14.133) 14.133 8.734 ( 0.000 0.000 -0.000) 0.000 8.734 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/19440 10.0 1795.154 1795.154 2066.117 -0.000 -0.000 -0.000 3/19440 20.0 386.329 386.329 269.397 -0.000 -0.000 -0.000 3/19440 30.0 125.323 125.323 67.541 -0.000 -0.000 -0.000 3/19440 40.0 60.529 60.529 28.774 -0.000 -0.000 -0.000 3/19440 50.0 36.304 36.304 16.331 -0.000 -0.000 -0.000 3/19440 60.0 24.811 24.811 10.888 -0.000 -0.000 -0.000 3/19440 70.0 18.477 18.477 8.013 -0.000 -0.000 -0.000 3/19440 80.0 14.601 14.601 6.293 -0.000 -0.000 -0.000 3/19440 90.0 12.039 12.039 5.169 -0.000 -0.000 -0.000 3/19440 100.0 10.240 10.240 4.387 -0.000 -0.000 -0.000 3/19440 110.0 8.917 8.917 3.813 -0.000 -0.000 -0.000 3/19440 120.0 7.907 7.907 3.377 -0.000 -0.000 -0.000 3/19440 130.0 7.111 7.111 3.033 -0.000 -0.000 -0.000 3/19440 140.0 6.467 6.467 2.756 -0.000 -0.000 -0.000 3/19440 150.0 5.937 5.937 2.528 -0.000 -0.000 -0.000 3/19440 160.0 5.491 5.491 2.336 -0.000 -0.000 -0.000 3/19440 170.0 5.110 5.110 2.173 -0.000 -0.000 -0.000 3/19440 180.0 4.782 4.782 2.032 -0.000 -0.000 -0.000 3/19440 190.0 4.496 4.496 1.910 -0.000 -0.000 -0.000 3/19440 200.0 4.243 4.243 1.802 -0.000 -0.000 -0.000 3/19440 210.0 4.019 4.019 1.706 -0.000 -0.000 -0.000 3/19440 220.0 3.818 3.818 1.620 -0.000 -0.000 -0.000 3/19440 230.0 3.637 3.637 1.542 -0.000 -0.000 -0.000 3/19440 240.0 3.473 3.473 1.472 -0.000 -0.000 -0.000 3/19440 250.0 3.324 3.324 1.409 -0.000 -0.000 -0.000 3/19440 260.0 3.187 3.187 1.351 -0.000 -0.000 -0.000 3/19440 270.0 3.062 3.062 1.297 -0.000 -0.000 -0.000 3/19440 280.0 2.946 2.946 1.248 -0.000 -0.000 -0.000 3/19440 290.0 2.840 2.840 1.202 -0.000 -0.000 -0.000 3/19440 300.0 2.740 2.740 1.160 -0.000 -0.000 -0.000 3/19440 310.0 2.648 2.648 1.121 -0.000 -0.000 -0.000 3/19440 320.0 2.562 2.562 1.084 -0.000 -0.000 -0.000 3/19440 330.0 2.481 2.481 1.050 -0.000 -0.000 -0.000 3/19440 340.0 2.406 2.406 1.018 -0.000 -0.000 -0.000 3/19440 350.0 2.335 2.335 0.988 -0.000 -0.000 -0.000 3/19440 360.0 2.268 2.268 0.959 -0.000 -0.000 -0.000 3/19440 370.0 2.205 2.205 0.932 -0.000 -0.000 -0.000 3/19440 380.0 2.145 2.145 0.907 -0.000 -0.000 -0.000 3/19440 390.0 2.089 2.089 0.883 -0.000 -0.000 -0.000 3/19440 400.0 2.035 2.035 0.860 -0.000 -0.000 -0.000 3/19440 410.0 1.984 1.984 0.839 -0.000 -0.000 -0.000 3/19440 420.0 1.936 1.936 0.818 -0.000 -0.000 -0.000 3/19440 430.0 1.890 1.890 0.799 -0.000 -0.000 -0.000 3/19440 440.0 1.846 1.846 0.780 -0.000 -0.000 -0.000 3/19440 450.0 1.805 1.805 0.763 -0.000 -0.000 -0.000 3/19440 460.0 1.765 1.765 0.746 -0.000 -0.000 -0.000 3/19440 470.0 1.727 1.727 0.729 -0.000 -0.000 -0.000 3/19440 480.0 1.690 1.690 0.714 -0.000 -0.000 -0.000 3/19440 490.0 1.655 1.655 0.699 -0.000 -0.000 -0.000 3/19440 500.0 1.621 1.621 0.685 -0.000 -0.000 -0.000 3/19440 510.0 1.589 1.589 0.671 -0.000 -0.000 -0.000 3/19440 520.0 1.558 1.558 0.658 -0.000 -0.000 -0.000 3/19440 530.0 1.529 1.529 0.645 -0.000 -0.000 -0.000 3/19440 540.0 1.500 1.500 0.633 -0.000 -0.000 -0.000 3/19440 550.0 1.472 1.472 0.622 -0.000 -0.000 -0.000 3/19440 560.0 1.446 1.446 0.610 -0.000 -0.000 -0.000 3/19440 570.0 1.420 1.420 0.600 -0.000 -0.000 -0.000 3/19440 580.0 1.395 1.395 0.589 -0.000 -0.000 -0.000 3/19440 590.0 1.372 1.372 0.579 -0.000 -0.000 -0.000 3/19440 600.0 1.349 1.349 0.569 -0.000 -0.000 -0.000 3/19440 610.0 1.326 1.326 0.560 -0.000 -0.000 -0.000 3/19440 620.0 1.305 1.305 0.551 -0.000 -0.000 -0.000 3/19440 630.0 1.284 1.284 0.542 -0.000 -0.000 -0.000 3/19440 640.0 1.264 1.264 0.533 -0.000 -0.000 -0.000 3/19440 650.0 1.244 1.244 0.525 -0.000 -0.000 -0.000 3/19440 660.0 1.225 1.225 0.517 -0.000 -0.000 -0.000 3/19440 670.0 1.207 1.207 0.509 -0.000 -0.000 -0.000 3/19440 680.0 1.189 1.189 0.502 -0.000 -0.000 -0.000 3/19440 690.0 1.172 1.172 0.494 -0.000 -0.000 -0.000 3/19440 700.0 1.155 1.155 0.487 -0.000 -0.000 -0.000 3/19440 710.0 1.138 1.138 0.480 -0.000 -0.000 -0.000 3/19440 720.0 1.122 1.122 0.474 -0.000 -0.000 -0.000 3/19440 730.0 1.107 1.107 0.467 -0.000 -0.000 -0.000 3/19440 740.0 1.092 1.092 0.461 -0.000 -0.000 -0.000 3/19440 750.0 1.077 1.077 0.454 -0.000 -0.000 -0.000 3/19440 760.0 1.063 1.063 0.448 -0.000 -0.000 -0.000 3/19440 770.0 1.049 1.049 0.443 -0.000 -0.000 -0.000 3/19440 780.0 1.036 1.036 0.437 -0.000 -0.000 -0.000 3/19440 790.0 1.023 1.023 0.431 -0.000 -0.000 -0.000 3/19440 800.0 1.010 1.010 0.426 -0.000 -0.000 -0.000 3/19440 810.0 0.997 0.997 0.421 -0.000 -0.000 -0.000 3/19440 820.0 0.985 0.985 0.415 -0.000 -0.000 -0.000 3/19440 830.0 0.973 0.973 0.410 -0.000 -0.000 -0.000 3/19440 840.0 0.961 0.961 0.406 -0.000 -0.000 -0.000 3/19440 850.0 0.950 0.950 0.401 -0.000 -0.000 -0.000 3/19440 860.0 0.939 0.939 0.396 -0.000 -0.000 -0.000 3/19440 870.0 0.928 0.928 0.391 -0.000 -0.000 -0.000 3/19440 880.0 0.918 0.918 0.387 -0.000 -0.000 -0.000 3/19440 890.0 0.907 0.907 0.383 -0.000 -0.000 -0.000 3/19440 900.0 0.897 0.897 0.378 -0.000 -0.000 -0.000 3/19440 910.0 0.887 0.887 0.374 -0.000 -0.000 -0.000 3/19440 920.0 0.878 0.878 0.370 -0.000 -0.000 -0.000 3/19440 930.0 0.868 0.868 0.366 -0.000 -0.000 -0.000 3/19440 940.0 0.859 0.859 0.362 -0.000 -0.000 -0.000 3/19440 950.0 0.850 0.850 0.358 -0.000 -0.000 -0.000 3/19440 960.0 0.841 0.841 0.355 -0.000 -0.000 -0.000 3/19440 970.0 0.832 0.832 0.351 -0.000 -0.000 -0.000 3/19440 980.0 0.824 0.824 0.347 -0.000 -0.000 -0.000 3/19440 990.0 0.815 0.815 0.344 -0.000 -0.000 -0.000 3/19440 1000.0 0.807 0.807 0.340 -0.000 -0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:23:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|